diff --git a/bench/CMakeLists.txt b/bench/CMakeLists.txt index 794774c4f..ff72ee752 100644 --- a/bench/CMakeLists.txt +++ b/bench/CMakeLists.txt @@ -40,4 +40,3 @@ add_custom_target(${BENCHTARGET} ALL) add_subdirectory(barite) add_subdirectory(dolo) -add_subdirectory(surfex) diff --git a/bench/barite/CMakeLists.txt b/bench/barite/CMakeLists.txt index b51d1533b..40c09f0bc 100644 --- a/bench/barite/CMakeLists.txt +++ b/bench/barite/CMakeLists.txt @@ -1,12 +1,10 @@ # Create a list of files set(bench_files barite_200.R - barite_het.R ) set(runtime_files barite_200_rt.R - barite_het_rt.R ) # add_custom_target(barite_bench DEPENDS ${bench_files} ${runtime_files}) diff --git a/bench/barite/barite_200.R b/bench/barite/barite_200.R index 09483b78b..54b7a7bdf 100644 --- a/bench/barite/barite_200.R +++ b/bench/barite/barite_200.R @@ -47,8 +47,7 @@ dht_species <- c( ) chemistry_setup <- list( - dht_species = dht_species, - ai_surrogate_input_script = "./barite_200ai_surrogate_input_script.R" + dht_species = dht_species ) # Define a setup list for simulation configuration diff --git a/bench/barite/barite_200ai_surrogate_input_script.R b/bench/barite/barite_200ai_surrogate_input_script.R deleted file mode 100644 index a69487b74..000000000 --- a/bench/barite/barite_200ai_surrogate_input_script.R +++ /dev/null @@ -1,48 +0,0 @@ -## load a pretrained model from tensorflow file -## Use the global variable "ai_surrogate_base_path" when using file paths -## relative to the input script -initiate_model <- function() { - init_model <- normalizePath(paste0(ai_surrogate_base_path, - "model_min_max_float64.keras")) - return(load_model_tf(init_model)) -} - -scale_min_max <- function(x, min, max, backtransform) { - if (backtransform) { - return((x * (max - min)) + min) - } else { - return((x - min) / (max - min)) - } -} - -preprocess <- function(df, backtransform = FALSE, outputs = FALSE) { - minmax_file <- normalizePath(paste0(ai_surrogate_base_path, - "min_max_bounds.rds")) - global_minmax <- readRDS(minmax_file) - for (column in colnames(df)) { - df[column] <- lapply(df[column], - scale_min_max, - global_minmax$min[column], - global_minmax$max[column], - backtransform) - } - return(df) -} - -mass_balance <- function(predictors, prediction) { - dBa <- abs(prediction$Ba + prediction$Barite - - predictors$Ba - predictors$Barite) - dSr <- abs(prediction$Sr + prediction$Celestite - - predictors$Sr - predictors$Celestite) - return(dBa + dSr) -} - -validate_predictions <- function(predictors, prediction) { - epsilon <- 3e-5 - mb <- mass_balance(predictors, prediction) - msgm("Mass balance mean:", mean(mb)) - msgm("Mass balance variance:", var(mb)) - msgm("Rows where mass balance meets threshold", epsilon, ":", - sum(mb < epsilon)) - return(mb < epsilon) -} diff --git a/bench/barite/barite_50ai.R b/bench/barite/barite_50ai.R deleted file mode 100644 index 8dccaa88e..000000000 --- a/bench/barite/barite_50ai.R +++ /dev/null @@ -1,60 +0,0 @@ -## Time-stamp: "Last modified 2024-05-30 13:34:14 delucia" -cols <- 50 -rows <- 50 - -s_cols <- 0.25 -s_rows <- 0.25 - -grid_def <- matrix(2, nrow = rows, ncol = cols) - -# Define grid configuration for POET model -grid_setup <- list( - pqc_in_file = "./barite.pqi", - pqc_db_file = "./db_barite.dat", ## Path to the database file for Phreeqc - grid_def = grid_def, ## Definition of the grid, containing IDs according to the Phreeqc input script - grid_size = c(s_rows, s_cols), ## Size of the grid in meters - constant_cells = c() ## IDs of cells with constant concentration -) - -bound_length <- 2 - -bound_def <- list( - "type" = rep("constant", bound_length), - "sol_id" = rep(3, bound_length), - "cell" = seq(1, bound_length) -) - -homogenous_alpha <- 1e-8 - -diffusion_setup <- list( - boundaries = list( - "W" = bound_def, - "N" = bound_def - ), - alpha_x = homogenous_alpha, - alpha_y = homogenous_alpha -) - -dht_species <- c( - "H" = 3, - "O" = 3, - "Charge" = 3, - "Ba" = 6, - "Cl" = 6, - "S" = 6, - "Sr" = 6, - "Barite" = 5, - "Celestite" = 5 -) - -chemistry_setup <- list( - dht_species = dht_species, - ai_surrogate_input_script = "./barite_50ai_surr_mdl.R" -) - -# Define a setup list for simulation configuration -setup <- list( - Grid = grid_setup, # Parameters related to the grid structure - Diffusion = diffusion_setup, # Parameters related to the diffusion process - Chemistry = chemistry_setup -) diff --git a/bench/barite/barite_50ai_all.keras b/bench/barite/barite_50ai_all.keras deleted file mode 100644 index 38eeb9400..000000000 Binary files a/bench/barite/barite_50ai_all.keras and /dev/null differ diff --git a/bench/barite/barite_50ai_rt.R b/bench/barite/barite_50ai_rt.R deleted file mode 100644 index a7e4b4099..000000000 --- a/bench/barite/barite_50ai_rt.R +++ /dev/null @@ -1,9 +0,0 @@ -iterations <- 1000 - -dt <- 200 - -list( - timesteps = rep(dt, iterations), - store_result = TRUE, - out_save = c(1, 5, seq(20, iterations, by=20)) -) diff --git a/bench/barite/barite_50ai_surr_mdl.R b/bench/barite/barite_50ai_surr_mdl.R deleted file mode 100644 index 237d5a0cd..000000000 --- a/bench/barite/barite_50ai_surr_mdl.R +++ /dev/null @@ -1,90 +0,0 @@ -## Time-stamp: "Last modified 2024-05-30 13:27:06 delucia" - -## load a pretrained model from tensorflow file -## Use the global variable "ai_surrogate_base_path" when using file paths -## relative to the input script -initiate_model <- function() { - require(keras3) - require(tensorflow) - init_model <- normalizePath(paste0(ai_surrogate_base_path, - "barite_50ai_all.keras")) - Model <- keras3::load_model(init_model) - msgm("Loaded model:") - print(str(Model)) - return(Model) -} - -scale_min_max <- function(x, min, max, backtransform) { - if (backtransform) { - return((x * (max - min)) + min) - } else { - return((x - min) / (max - min)) - } -} - -minmax <- list(min = c(H = 111.012433592824, O = 55.5062185549492, Charge = -3.1028354471876e-08, - Ba = 1.87312878574393e-141, Cl = 0, `S(6)` = 4.24227510643685e-07, - Sr = 0.00049382996130541, Barite = 0.000999542409828586, Celestite = 0.244801877115968), - max = c(H = 111.012433679682, O = 55.5087003521685, Charge = 5.27666636082035e-07, - Ba = 0.0908849779513762, Cl = 0.195697626449355, `S(6)` = 0.000620774752665846, - Sr = 0.0558680070692722, Barite = 0.756779139057097, Celestite = 1.00075422160624 - )) - -preprocess <- function(df) { - if (!is.data.frame(df)) - df <- as.data.frame(df, check.names = FALSE) - - as.data.frame(lapply(colnames(df), - function(x) scale_min_max(x=df[x], - min=minmax$min[x], - max=minmax$max[x], - backtransform=FALSE)), - check.names = FALSE) -} - -postprocess <- function(df) { - if (!is.data.frame(df)) - df <- as.data.frame(df, check.names = FALSE) - - as.data.frame(lapply(colnames(df), - function(x) scale_min_max(x=df[x], - min=minmax$min[x], - max=minmax$max[x], - backtransform=TRUE)), - check.names = FALSE) -} - -mass_balance <- function(predictors, prediction) { - dBa <- abs(prediction$Ba + prediction$Barite - - predictors$Ba - predictors$Barite) - dSr <- abs(prediction$Sr + prediction$Celestite - - predictors$Sr - predictors$Celestite) - return(dBa + dSr) -} - -validate_predictions <- function(predictors, prediction) { - epsilon <- 1E-7 - mb <- mass_balance(predictors, prediction) - msgm("Mass balance mean:", mean(mb)) - msgm("Mass balance variance:", var(mb)) - ret <- mb < epsilon - msgm("Rows where mass balance meets threshold", epsilon, ":", - sum(ret)) - return(ret) -} - -training_step <- function(model, predictor, target, validity) { - msgm("Starting incremental training:") - - ## x <- as.matrix(predictor) - ## y <- as.matrix(target[colnames(x)]) - - history <- model %>% keras3::fit(x = data.matrix(predictor), - y = data.matrix(target), - epochs = 10, verbose=1) - - keras3::save_model(model, - filepath = paste0(out_dir, "/current_model.keras"), - overwrite=TRUE) - return(model) -} diff --git a/bench/barite/barite_het.R b/bench/barite/barite_het.R deleted file mode 100644 index 63807144e..000000000 --- a/bench/barite/barite_het.R +++ /dev/null @@ -1,32 +0,0 @@ -grid_def <- matrix(c(2, 3), nrow = 2, ncol = 5) - -# Define grid configuration for POET model -grid_setup <- list( - pqc_in_file = "./barite_het.pqi", - pqc_db_file = "./db_barite.dat", # Path to the database file for Phreeqc - grid_def = grid_def, # Definition of the grid, containing IDs according to the Phreeqc input script - grid_size = c(ncol(grid_def), nrow(grid_def)), # Size of the grid in meters - constant_cells = c() # IDs of cells with constant concentration -) - -diffusion_setup <- list( - boundaries = list( - "W" = list( - "type" = rep("constant", nrow(grid_def)), - "sol_id" = rep(4, nrow(grid_def)), - "cell" = seq_len(nrow(grid_def)) - ) - ), - alpha_x = 1e-6, - alpha_y = matrix(runif(10, 1e-8, 1e-7), - nrow = nrow(grid_def), - ncol = ncol(grid_def) - ) -) - -# Define a setup list for simulation configuration -setup <- list( - Grid = grid_setup, # Parameters related to the grid structure - Diffusion = diffusion_setup, # Parameters related to the diffusion process - Chemistry = list() -) diff --git a/bench/barite/barite_het.pqi b/bench/barite/barite_het.pqi deleted file mode 100644 index b8cf1e101..000000000 --- a/bench/barite/barite_het.pqi +++ /dev/null @@ -1,80 +0,0 @@ -## Initial: everywhere equilibrium with Celestite NB: The aqueous -## solution *resulting* from this calculation is to be used as initial -## state everywhere in the domain -SOLUTION 1 -units mol/kgw -water 1 -temperature 25 -pH 7 -pe 4 -S(6) 1e-12 -Sr 1e-12 -Ba 1e-12 -Cl 1e-12 -PURE 1 -Celestite 0.0 1 - -SAVE SOLUTION 2 # <- phreeqc keyword to store and later reuse these results -END - -RUN_CELLS - -cells 1 - -COPY solution 1 2-3 - -## Here a 5x2 domain: - - |---+---+---+---+---| - -> | 2 | 2 | 2 | 2 | 2 | - 4 |---+---+---+---+---| - -> | 3 | 3 | 3 | 3 | 3 | - |---+---+---+---+---| - -## East boundary: "injection" of solution 4. North, W, S boundaries: closed - -## Here the two distinct zones: nr 2 with kinetics Celestite (initial -## amount is 0, is then allowed to precipitate) and nr 3 with kinetic -## Celestite and Barite (both initially > 0) where the actual -## replacement takes place - -#USE SOLUTION 2 <- PHREEQC keyword to reuse the results from previous calculation -KINETICS 2 -Celestite --m 0 # Allowed to precipitate --parms 10.0 --tol 1e-9 - -END - -#USE SOLUTION 2 <- PHREEQC keyword to reuse the results from previous calculation -KINETICS 3 -Barite --m 0.001 --parms 50. --tol 1e-9 -Celestite --m 1 --parms 10.0 --tol 1e-9 -END - -## A BaCl2 solution (nr 4) is "injected" from the left boundary: -SOLUTION 4 -units mol/kgw -pH 7 -water 1 -temp 25 -Ba 0.1 -Cl 0.2 -END -## NB: again, the *result* of the SOLUTION 4 script defines the -## concentration of all elements (+charge, tot H, tot O) - -## Ideally, in the initial state SOLUTION 1 we should not have to -## define the 4 elemental concentrations (S(6), Sr, Ba and Cl) but -## obtain them having run once the scripts with the aqueous solution -## resulting from SOLUTION 1 once with KINETICS 2 and once with -## KINETICS 3. - -RUN_CELLS - -cells 2-4 \ No newline at end of file diff --git a/bench/barite/barite_het_rt.R b/bench/barite/barite_het_rt.R deleted file mode 100644 index a0b63df67..000000000 --- a/bench/barite/barite_het_rt.R +++ /dev/null @@ -1,4 +0,0 @@ -list( - timesteps = rep(50, 100), - store_result = TRUE -) \ No newline at end of file diff --git a/bench/barite/model_min_max_float64.keras b/bench/barite/model_min_max_float64.keras deleted file mode 100644 index 7f5b1fa5c..000000000 Binary files a/bench/barite/model_min_max_float64.keras and /dev/null differ diff --git a/bench/dolo/CMakeLists.txt b/bench/dolo/CMakeLists.txt index b32d79432..311d14d22 100644 --- a/bench/dolo/CMakeLists.txt +++ b/bench/dolo/CMakeLists.txt @@ -1,10 +1,8 @@ set(bench_files - dolo_inner_large.R dolo_interp.R ) set(runtime_files - dolo_inner_large_rt.R dolo_interp_rt.R ) diff --git a/bench/dolo/dolo_inner.rds b/bench/dolo/dolo_inner.rds deleted file mode 100644 index 18740ebfc..000000000 Binary files a/bench/dolo/dolo_inner.rds and /dev/null differ diff --git a/bench/dolo/dolo_inner_large.R b/bench/dolo/dolo_inner_large.R deleted file mode 100644 index 155f75c85..000000000 --- a/bench/dolo/dolo_inner_large.R +++ /dev/null @@ -1,115 +0,0 @@ -rows <- 2000 -cols <- 1000 - -grid_def <- matrix(2, nrow = rows, ncol = cols) - -# Define grid configuration for POET model -grid_setup <- list( - pqc_in_file = "./dol.pqi", - pqc_db_file = "./phreeqc_kin.dat", # Path to the database file for Phreeqc - grid_def = grid_def, # Definition of the grid, containing IDs according to the Phreeqc input script - grid_size = c(cols, rows) / 100, # Size of the grid in meters - constant_cells = c() # IDs of cells with constant concentration -) - -bound_size <- 2 - -diffusion_setup <- list( - inner_boundaries = list( - "row" = c(400, 1400, 1600), - "col" = c(200, 800, 800), - "sol_id" = c(3, 4, 4) - ), - alpha_x = 1e-6, - alpha_y = 1e-6 -) - -check_sign_cal_dol_dht <- function(old, new) { - if ((old["Calcite"] == 0) != (new["Calcite"] == 0)) { - return(TRUE) - } - if ((old["Dolomite"] == 0) != (new["Dolomite"] == 0)) { - return(TRUE) - } - return(FALSE) -} - -fuzz_input_dht_keys <- function(input) { - dht_species <- c( - "H" = 3, - "O" = 3, - "Charge" = 3, - "C(4)" = 6, - "Ca" = 6, - "Cl" = 3, - "Mg" = 5, - "Calcite" = 4, - "Dolomite" = 4 - ) - return(input[names(dht_species)]) -} - -check_sign_cal_dol_interp <- function(to_interp, data_set) { - dht_species <- c( - "H" = 3, - "O" = 3, - "Charge" = 3, - "C(4)" = 6, - "Ca" = 6, - "Cl" = 3, - "Mg" = 5, - "Calcite" = 4, - "Dolomite" = 4 - ) - data_set <- as.data.frame(do.call(rbind, data_set), check.names = FALSE, optional = TRUE) - names(data_set) <- names(dht_species) - cal <- (data_set$Calcite == 0) == (to_interp["Calcite"] == 0) - dol <- (data_set$Dolomite == 0) == (to_interp["Dolomite"] == 0) - - cal_dol_same_sig <- cal == dol - return(rev(which(!cal_dol_same_sig))) -} - -check_neg_cal_dol <- function(result) { - neg_sign <- (result["Calcite"] < 0) || (result["Dolomite"] < 0) - return(neg_sign) -} - -# Optional when using Interpolation (example with less key species and custom -# significant digits) - -pht_species <- c( - "C(4)" = 3, - "Ca" = 3, - "Mg" = 2, - "Calcite" = 2, - "Dolomite" = 2 -) - -chemistry_setup <- list( - dht_species = c( - "H" = 3, - "O" = 3, - "Charge" = 3, - "C(4)" = 6, - "Ca" = 6, - "Cl" = 3, - "Mg" = 5, - "Calcite" = 4, - "Dolomite" = 4 - ), - pht_species = pht_species, - hooks = list( - dht_fill = check_sign_cal_dol_dht, - dht_fuzz = fuzz_input_dht_keys, - interp_pre = check_sign_cal_dol_interp, - interp_post = check_neg_cal_dol - ) -) - -# Define a setup list for simulation configuration -setup <- list( - Grid = grid_setup, # Parameters related to the grid structure - Diffusion = diffusion_setup, # Parameters related to the diffusion process - Chemistry = chemistry_setup # Parameters related to the chemistry process -) diff --git a/bench/dolo/dolo_inner_large_rt.R b/bench/dolo/dolo_inner_large_rt.R deleted file mode 100644 index 27dda1f45..000000000 --- a/bench/dolo/dolo_inner_large_rt.R +++ /dev/null @@ -1,10 +0,0 @@ -iterations <- 500 -dt <- 50 - -out_save <- seq(5, iterations, by = 5) - -list( - timesteps = rep(dt, iterations), - store_result = TRUE, - out_save = out_save -) diff --git a/bench/dolo/dolo_interp_rt.R b/bench/dolo/dolo_interp_rt.R deleted file mode 100644 index 9e9415291..000000000 --- a/bench/dolo/dolo_interp_rt.R +++ /dev/null @@ -1,12 +0,0 @@ -iterations <- 2000 -dt <- 200 - -out_save <- c(1, 10, 20, seq(40, iterations, by = 40)) - -list( - timesteps = rep(dt, iterations), - store_result = TRUE, - out_save = out_save -) - - diff --git a/bench/fgcs/EvalFGCS.R b/bench/fgcs/EvalFGCS.R deleted file mode 100644 index 5176c3e99..000000000 --- a/bench/fgcs/EvalFGCS.R +++ /dev/null @@ -1,90 +0,0 @@ -## Time-stamp: "Last modified 2024-12-11 23:21:25 delucia" - -library(PoetUtils) -library(viridis) - - -res <- ReadPOETSims("./res_fgcs2_96/") - -pp <- PlotField(res$iter_200$C$Barite, rows = 200, cols = 200, contour = FALSE, - nlevels=12, palette=terrain.colors) - -cairo_pdf("fgcs_Celestite_init.pdf", family="serif") -par(mar=c(0,0,0,0)) -pp <- PlotField((res$iter_000$Celestite), rows = 200, cols = 200, - contour = FALSE, breaks=c(-0.5,0.5,1.5), - palette = grey.colors, plot.axes = FALSE, scale = FALSE, - main="Initial Celestite crystals") -dev.off() - - -cairo_pdf("fgcs_Ba_init.pdf", family="serif") -par(mar=c(0,0,0,0)) -pp <- PlotField(log10(res$iter_001$C$Cl), rows = 200, cols = 200, - contour = FALSE, - palette = terrain.colors, plot.axes = FALSE, scale = FALSE, - main="log10(Ba)") -dev.off() - - - -pp <- PlotField(log10(res$iter_002$C$Ba), rows = 200, cols = 200, - contour = FALSE, palette = viridis, rev.palette = FALSE, - main = "log10(Ba) after 5 iterations") - -pp <- PlotField(log10(res$iter_200$C$`S(6)`), rows = 200, cols = 200, contour = FALSE) - - -str(res$iter_00) - -res$iter_178$C$Barite - -pp <- res$iter_043$C$Barite - -breaks <- pretty(pp, n = 5) - -br <- c(0, 0.0005, 0.001, 0.002, 0.005, 0.01, 0.02, 0.05, 0.1) - -pp <- PlotField(res$iter_200$C$Barite, rows = 200, cols = 200, contour = FALSE, - breaks = br, palette=terrain.colors) - - - -cairo_pdf("fgcs_Barite_200.pdf", family="serif") -pp <- PlotField(log10(res$iter_200$C$Barite), rows = 200, cols = 200, - contour = FALSE, palette = terrain.colors, plot.axes = FALSE, - rev.palette = FALSE, main = "log10(Barite) after 200 iter") -dev.off() - -ref <- ReadPOETSims("./res_fgcs_2_ref") - -rei <- ReadPOETSims("./res_fgcs_2_interp1/") - - -timref <- ReadRObj("./res_fgcs_2_ref/timings.qs") -timint <- ReadRObj("./res_fgcs_2_interp1/timings.qs") - -timref - -timint - -wch <- c("H","O", "Ba", "Sr","Cl", "S(6)") - -rf <- data.matrix(ref$iter_001$C[, wch]) -r1 <- data.matrix(rei$iter_001$C[, wch]) - -r1[is.nan(r1)] <- NA -rf[is.nan(rf)] <- NA - -cairo_pdf("fgcs_interp_1.pdf", family="serif", width = 10, height = 7) -PlotScatter(rf, r1, which = wch, labs = c("ref", "interp"), cols = 3, log="", las = 1, pch=4) -dev.off() - - - -head(r1) - -head(rf) - -rf$O -r1$O diff --git a/bench/fgcs/README.org b/bench/fgcs/README.org deleted file mode 100644 index 0fb5acb53..000000000 --- a/bench/fgcs/README.org +++ /dev/null @@ -1,2 +0,0 @@ -* Refer to the LaTeX file (and pdf) for more information - diff --git a/bench/fgcs/barite_fgcs_2.R b/bench/fgcs/barite_fgcs_2.R deleted file mode 100644 index bd157fabe..000000000 --- a/bench/fgcs/barite_fgcs_2.R +++ /dev/null @@ -1,105 +0,0 @@ -## Time-stamp: "Last modified 2024-12-11 16:08:11 delucia" - -cols <- 1000 -rows <- 1000 - -dim_cols <- 50 -dim_rows <- 50 - -ncirc <- 20 ## number of crystals -rmax <- cols / 10 ## max radius (in nodes) - -set.seed(22933) - -centers <- cbind(sample(seq_len(cols), ncirc), sample(seq_len(rows), ncirc)) -radii <- sample(seq_len(rmax), ncirc, replace = TRUE) -mi <- matrix(rep(seq_len(cols), rows), byrow = TRUE, nrow = rows) -mj <- matrix(rep(seq_len(cols), each = rows), byrow = TRUE, nrow = rows) - -tmpl <- lapply(seq_len(ncirc), function(x) which((mi - centers[x, 1])^2 + (mj - centers[x, 2])^2 < radii[x]^2, arr.ind = TRUE)) - -inds <- do.call(rbind, tmpl) -grid <- matrix(1, nrow = rows, ncol = cols) -grid[inds] <- 2 - -alpha <- matrix(1e-5, ncol = cols, nrow = rows) -alpha[inds] <- 1e-7 - -## image(grid, asp=1) - -## Define grid configuration for POET model -grid_setup <- list( - pqc_in_file = "./barite_fgcs_2.pqi", - pqc_db_file = "../barite/db_barite.dat", ## database file - grid_def = grid, ## grid definition, IDs according to the Phreeqc input - grid_size = c(dim_cols, dim_rows), ## grid size in meters - constant_cells = c() ## IDs of cells with constant concentration -) - -bound_length <- cols / 10 - -bound_N <- list( - "type" = rep("constant", bound_length), - "sol_id" = rep(3, bound_length), - "cell" = seq(1, bound_length) -) - -bound_W <- list( - "type" = rep("constant", bound_length), - "sol_id" = rep(3, bound_length), - "cell" = seq(1, bound_length) -) -bound_E <- list( - "type" = rep("constant", bound_length), - "sol_id" = rep(4, bound_length), - "cell" = seq(rows - bound_length + 1, rows) -) - -bound_S <- list( - "type" = rep("constant", bound_length), - "sol_id" = rep(4, bound_length), - "cell" = seq(cols - bound_length + 1, cols) -) - -diffusion_setup <- list( - boundaries = list( - "W" = bound_W, - "N" = bound_N, - "E" = bound_E, - "S" = bound_S - ), - alpha_x = alpha, - alpha_y = alpha -) - -dht_species <- c( - "H" = 7, - "O" = 7, - "Ba" = 7, - "Cl" = 7, - "S" = 7, - "Sr" = 7, - "Barite" = 4, - "Celestite" = 4 -) - -pht_species <- c( - "Ba" = 4, - "Cl" = 3, - "S" = 3, - "Sr" = 3, - "Barite" = 0, - "Celestite" = 0 -) - -chemistry_setup <- list( - dht_species = dht_species, - pht_species = pht_species -) - -## Define a setup list for simulation configuration -setup <- list( - Grid = grid_setup, ## Parameters related to the grid structure - Diffusion = diffusion_setup, ## Parameters related to the diffusion process - Chemistry = chemistry_setup -) diff --git a/bench/fgcs/barite_fgcs_2.pqi b/bench/fgcs/barite_fgcs_2.pqi deleted file mode 100644 index f806d5aac..000000000 --- a/bench/fgcs/barite_fgcs_2.pqi +++ /dev/null @@ -1,49 +0,0 @@ -SOLUTION 1 - units mol/kgw - water 1 - temperature 25 - pH 7.008 - pe 10.798 - S 6.205e-04 - Sr 6.205e-04 -END - -SOLUTION 2 - units mol/kgw - water 1 - temperature 25 - pH 7.008 - pe 10.798 - S 6.205e-04 - Sr 6.205e-04 -KINETICS 2 - Barite - -m 0.00 - -parms 50. # reactive surface area - -tol 1e-9 - Celestite - -m 1 - -parms 10.0 # reactive surface area - -tol 1e-9 -END - -SOLUTION 3 - units mol/kgw - water 1 - temperature 25 - Ba 0.1 - Cl 0.2 -END - -SOLUTION 4 - units mol/kgw - water 1 - temperature 25 - Ba 0.2 - Cl 0.4 -END - - -RUN_CELLS - -cells 1 2 3 4 -END diff --git a/bench/fgcs/barite_fgcs_2_rt.R b/bench/fgcs/barite_fgcs_2_rt.R deleted file mode 100644 index 373ad79dd..000000000 --- a/bench/fgcs/barite_fgcs_2_rt.R +++ /dev/null @@ -1,7 +0,0 @@ -iterations <- 200 -dt <- 1000 - -list( - timesteps = rep(dt, iterations), - store_result = TRUE -) diff --git a/bench/surfex/CMakeLists.txt b/bench/surfex/CMakeLists.txt deleted file mode 100644 index baf23bcb0..000000000 --- a/bench/surfex/CMakeLists.txt +++ /dev/null @@ -1,20 +0,0 @@ -set(bench_files - # surfex.R - # ex.R - PoetEGU_surfex_500.R -) - -set(runtime_files - # surfex_rt.R - # ex_rt.R - PoetEGU_surfex_500_rt.R -) - -ADD_BENCH_TARGET( - surfex_bench - bench_files - runtime_files - "surfex" -) - -add_dependencies(${BENCHTARGET} surfex_bench) \ No newline at end of file diff --git a/bench/surfex/ExBase.pqi b/bench/surfex/ExBase.pqi deleted file mode 100644 index 908488f1c..000000000 --- a/bench/surfex/ExBase.pqi +++ /dev/null @@ -1,63 +0,0 @@ -## Time-stamp: "Last modified 2023-03-21 11:49:43 mluebke" -KNOBS - -logfile false - -iterations 10000 - -convergence_tolerance 1E-12 - -step_size 2 - -pe_step_size 2 -SELECTED_OUTPUT - -reset false - -high_precision true - -solution true - -state true - -step true - -pH true - -pe true - -ionic_strength true - -water true -SOLUTION 1 -temp 13 -units mol/kgw -pH 7.06355 -pe -2.626517 -C(4) 0.001990694 -Ca 0.02172649 -Cl 0.3227673 charge -Fe 0.0001434717 -K 0.001902357 -Mg 0.01739704 -Na 0.2762882 -S(6) 0.01652701 -Sr 0.0004520361 -U(4) 8.147792e-12 -U(6) 2.237946e-09 --water 0.00133 -EXCHANGE 1 - -equil 1 - Z 0.0012585 - Y 0.0009418 -END - -SOLUTION 2 -temp 13 -units mol/kgw - -C(-4) 2.92438561098248e-21 -C(4) 2.65160558871092e-06 -Ca 2.89001071336443e-05 -Cl 0.000429291158114428 -Fe(2) 1.90823391198114e-07 -Fe(3) 3.10832423034763e-12 -H(0) 2.7888235127385e-15 -K 2.5301787e-06 -Mg 2.31391999937907e-05 -Na 0.00036746969 -S(-2) 1.01376078438546e-14 -S(2) 1.42247026981542e-19 -S(4) 9.49422092568557e-18 -S(6) 2.19812504654191e-05 -Sr 6.01218519999999e-07 -U(4) 4.82255946569383e-12 -U(5) 5.49050615347901e-13 -U(6) 1.32462838991902e-09 -END diff --git a/bench/surfex/PoetEGU_surfex_500.R b/bench/surfex/PoetEGU_surfex_500.R deleted file mode 100644 index d6b32fd78..000000000 --- a/bench/surfex/PoetEGU_surfex_500.R +++ /dev/null @@ -1,40 +0,0 @@ -rows <- 500 -cols <- 200 - -grid_left <- matrix(1, nrow = rows, ncol = cols/2) -grid_rght <- matrix(2, nrow = rows, ncol = cols/2) -grid_def <- cbind(grid_left, grid_rght) - - -# Define grid configuration for POET model -grid_setup <- list( - pqc_in_file = "./SurfexEGU.pqi", - pqc_db_file = "./SMILE_2021_11_01_TH.dat", # Path to the database file for Phreeqc - grid_def = grid_def, # Definition of the grid, containing IDs according to the Phreeqc input script - grid_size = c(10, 4), # Size of the grid in meters - constant_cells = c() # IDs of cells with constant concentration -) - -bound_def <- list( - "type" = rep("constant", cols), - "sol_id" = rep(3, cols), - "cell" = seq(1, cols) -) - -diffusion_setup <- list( - boundaries = list( - "N" = bound_def - ), - alpha_x = matrix(runif(rows*cols))*1e-8, - alpha_y = matrix(runif(rows*cols))*1e-9## ,1e-10 -) - - -chemistry_setup <- list() - -# Define a setup list for simulation configuration -setup <- list( - Grid = grid_setup, # Parameters related to the grid structure - Diffusion = diffusion_setup, # Parameters related to the diffusion process - Chemistry = chemistry_setup # Parameters related to the chemistry process -) diff --git a/bench/surfex/PoetEGU_surfex_500_rt.R b/bench/surfex/PoetEGU_surfex_500_rt.R deleted file mode 100644 index d91e17b3a..000000000 --- a/bench/surfex/PoetEGU_surfex_500_rt.R +++ /dev/null @@ -1,11 +0,0 @@ -iterations <- 200 -dt <- 1000 - -out_save <- c(1, 2, seq(5, iterations, by=5)) -## out_save <- seq(1, iterations) - -list( - timesteps = rep(dt, iterations), - store_result = TRUE, - out_save = out_save -) diff --git a/bench/surfex/README.org b/bench/surfex/README.org deleted file mode 100644 index c99f1184e..000000000 --- a/bench/surfex/README.org +++ /dev/null @@ -1,100 +0,0 @@ -#+TITLE: Description of =surfex= benchmark -#+AUTHOR: MDL -#+DATE: 2023-08-26 -#+STARTUP: inlineimages -#+LATEX_CLASS_OPTIONS: [a4paper,9pt] -#+LATEX_HEADER: \usepackage{fullpage} -#+LATEX_HEADER: \usepackage{amsmath, systeme} -#+LATEX_HEADER: \usepackage{graphicx} -#+LATEX_HEADER: \usepackage{charter} -#+OPTIONS: toc:nil - -* Quick start - -#+begin_src sh :language sh :frame single -mpirun -np 4 ./poet ex.R ex_res -mpirun -np 4 ./poet surfex.R surfex_res -#+end_src - -* List of Files -- =ex.R=: POET input script for a 100x100 simulation grid, only - exchange -- =ExBase.pqi=: PHREEQC input script for the =ex.R= model -- =surfex.R=: POET input script for a 1000x1000 simulation grid - considering both cation exchange and surface complexation -- =SurfExBase.pqi=: PHREEQC input script for the =surfex.R= model -- =SMILE_2021_11_01_TH.dat=: PHREEQC database containing the - parametrized data for Surface and Exchange, based on the SMILE - Thermodynamic Database (Version 01-November-2021) - -* Chemical system - -This model describes migration of Uranium radionuclide in Opalinus -clay subject to surface complexation and cation exchange on the -surface of clay minerals. These two processes account for the binding -of aqueous complexes to the surfaces of minerals, which may have a -significant impact on safety of underground nuclear waste repository. -Namely, they can act as retardation buffer for uranium complexes -entering into a natural system. The system is kindly provided by Dr. -T. Hennig and is inspired to the sandy facies BWS-A3 sample from the -Mont Terri underground lab (Hennig and Kühn, 2021). - -This chemical system is highly redox-sensitive, and several elements -are defined in significant amounts in different valence states. In -total, 20 elemental concentrations and valences are transported: -C(-4), C(4), Ca, Cl, Fe(2), Fe(3), K, Mg, Na, S(-2), S(2), S(4), S(6), -Sr , U(4), U(5), U(6); plus the total H, total O and Charge implicitly -required by PHREEQC_RM. - -** Exchange - -The SMILE database defines thermodynamical data for exchange of all -major cations and uranyl-ions on Illite and Montmorillonite. In -PHREEQC terms: -- *Y* for Montmorillonite, with a total amount of 1.2585 - milliequivalents and -- *Z* for Illite, with a total amount of 0.9418 meq - -** Surface - -Here we consider a Donnan diffuse double layer of 0.49 nm. Six -distinct sorption sites are defined: -- Kln_aOH (aluminol site) and Kln_siOH (silanol) for Kaolinite -- For Illite, strong and weak sites Ill_sOH and Ill_wOH respectively -- For Montmorillonite, strong and weak sites Mll_sOH and Mll_wOH - respectively - -Refer to the =SurfExBase.pqi= script for the actual numerical values -of the parameters. - -* POET simulations - -** =ex.R= - -This benchmark only considers EXCHANGE, no mineral or SURFACE -complexation is involved. - -- Grid discretization: square domain of 1 \cdot 1 m^{2} discretized in - 100x100 cells -- Boundary conditions: E, S and W sides of the domain are closed. - *Fixed concentrations* are fixed at the N boundary. -- Diffusion coefficients: isotropic homogeneous \alpha = 1E-06 -- Time steps & iterations: 10 iterations with \Delta t of 200 s -- *DHT* is not implemented as of yet for models including SURFACE and - EXCHANGE geochemical processes *TODO* -- Hooks: no hooks defined *TODO* - -** =surfex.R= - -- Grid discretization: rectangular domain of 1 \cdot 1 m^{2} - discretized in 10 \times 10 cells -- Boundary conditions: E, S and W sides of the domain are closed. - *Fixed concentrations* are fixed at the N boundary. -- Diffusion coefficients: isotropic homogeneous \alpha = 1E-06 -- Time steps & iterations: 10 iterations with \Delta t of 200 s - -* References - -- Hennig, T.; Kühn, M.Surrogate Model for Multi-Component Diffusion of - Uranium through Opalinus Clay on the Host Rock Scale. Appl. Sci. - 2021, 11, 786. https://doi.org/10.3390/app11020786 diff --git a/bench/surfex/SMILE_2021_11_01_TH.dat b/bench/surfex/SMILE_2021_11_01_TH.dat deleted file mode 100644 index f9f3e8475..000000000 --- a/bench/surfex/SMILE_2021_11_01_TH.dat +++ /dev/null @@ -1,3718 +0,0 @@ -# SMILE Thermodynamic Database (EDH version) -# -# Project: SMILE Version 01-November-2021 -################################################################################################################################## -# -# This thermodynamic database has been developed by Helmholtz-Zentrum Dresden-Rossendorf and GRS Braunschweig for the BMWi founded projects: -# -# - SMILE: "Smart-Kd in der Langzeitsicherheitsanalyse - Anwendungen" (Contract Nos. 02E11668B) -# - WEIMAR: "Further Development of the Smart Kd-Concept for Long-Term Safety Assessment" (Contract Nos. 02 E 10518 + 02 E 11072A) -# - ESTRAL: "Realistic Integrataion of Sorption Processes in Transport Programs for long-term Safety Analysis" (Contract Nos. 02 E 10528 + 02 E 11072B) -# -# For the geochemical calculations within this projects two separate thermodynamic databases were created (dependent on the salinity of the groundwater solutions): -# -# (I) The EDH version for groundwater solutions with ionic strength lower than 0.5 mol L-1. This database -# based on the actual PSI/Nagra Chemical Thermodynamic Database Version 12/07 (PSI/Nagra TDB 12/07) formatted for -# PHREEQC /Thoenen et al. 2014/ considering the Davies approach /Davies, 1962/ to represent ion-ion interactions -# based on the Extended Debye-Hückel Theory (EDH) with updated values from NEA Second Update, Vol. 14 (Grenthe et al. 2020) -# -# (II) The Pitzer version (PIT.dat) for high saline solutions using the Pitzer formalism. -# -# For the projects the site-specific minerals and matrix elements of the sedimentary rock above the repository site Gorleben -# and actinides and fission products relevant in the context of a nuclear waste repository are important and considered in the database. -# So far only parameters for T=298.15 K are provided. Relevant thermodynamic data which are not included or not actual in the PSI/Nagra TDB 12/07 -# were taken from either other databases, original literature or own batch experiments and were clearly commented in the database -# and listed here (not relevent date or not recommended data wer commented out, e.g. Graphite, Molybdenum, Niob, Palladium, Tin). -# -# In general the data can be divided into three groups: -# -# (1) Thermodynamic data for aqueous element species -# - Fe+2/Fe+3 were updated from NEA TDB Vol. 13a [Lemire et al., 2013] -# - Mg+2 (MgPO4-, MgHPO4, MgCl+ & MgH2PO4) complexes were added from the LLNL database -# - MgOH+ was updated from [Brown & Ekberg, 2016] -# - Mn+3, MnO4-2, MnO4- -# - U, Np and Am(III) data were updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) and THEREDA Release 2020 (for U) -# -# (2) Solubility data for site-specific Minerals: -# - Fe+2/Fe+3-solid phases were updated from NEA TDB Vol. 13a [Lemire et al., 2013] -# - Albite, Anorthite, Chlorite, Illite and Montmorillonite were included from the ANDRA Database -# ThermoChimie [Giffaut et al., 2014]. Thereby, for Albite, only Albite-low was used, being stable below -# 700°C with an ordered Si-Al arrangement. -# - K-Feldspar (Orthoclase) were calculated from logK(T)-functions published in Stefánsson and Arnórsson (2000) for Microcline. -# - Muscovite were taken from Richter et al. (2016). -# - generic Gibbsite phase 'Gibbsite(gen)' from own fit to experimental Gorleben data -# - amorphous Gibbsite phase from Lindsay (1979) -# - U, Np and Am(III) data were updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) and THEREDA Release 2020 (for U) -# -# (3) Thermodynamic sorption data for representative sorbates (pair of element and minerals): -# - Surface complexation data (SCM), e.g. protolysis constants (pK-values), stability constants (log K-values) -# and reaction equations were taken from the thermodynamic sorption database RES³T (Rossendorf Expert System -# for Surface and Sorption Thermodynamics; [Brendler et al. 2003], full bibliographic references are -# available at http://www.hzdr.de/res3t). -# - Missing SCM data are derived from batch experiments by GRS & HZDR. -# - primary the Diffuse Double Layer Model (DDL) is preferred, but in case of no/scarce SCM data sets -# additionally other SCM models are used -# - generic sites (»XOH) are prefered (with no differentiation between strong and weak sites) -# - Following Kulik (2006, 2002) the protolysis and stability constants were normalised to a reference surface -# site density of 2.31 nm-2 as recommended by Davis and Kent (1990). -# - All SCM-values were corrected to infinite dilution (ionic strength 0) using the Davies equation (Davies, 1962). -# - The solid surface binding sites are essential components and their abbreviations correspond to the international -# code after Whitney and Evans (2010), e. g. for quartz: =Qz-OH2+. -# -# -# References: -# -# Altmaier, M., Brendler, V, Bosbach, D., Kienzler, B., Marquardt, C. M., Neck, V., Richter, A., 2004. Sichtung, Zusammenstellung -# und Bewertung von Daten zur geochemischen Modellierung. Forschungszentrum Karlsruhe, Report FZK - INE 002/04, (2004), 520 pp. -# -# Brendler, V., Vahle, A., Arnold, T., Bernhard, G., Fanghänel, T., 2003. RES³T-Rossendorf expert system for surface and sorption -# thermodynamics. J. Cont. Hydrol., 61, 281-291. -# -# Brown, P.L., Ekberg, C., 2016, Hydrolysis of Metal Ions, Vol. 1, John Wiley & Sons, 952pp. -# -# Cornell, R.M., Schwertmann, U., 2003. The iron oxides - structure, properties, reactions, occurrences and uses. -# 2nd edition, Wiley-VCH, Weinheim, 185-220. -# -# Davies, C. W., 1962. Ion Association. Butterworths, Washington. -# -# Davis, J.A., Kent, D.B., 1990. Surface complexation modeling in aqueous geochemistry, in: Hochella, M.F., White, A.F. (Eds.), -# Mineral-Water Interface Geochemistry. Reviews in Mineralogy, Vol. 23. MSA, Washington, D.C., pp. 177-258. -# -# Giffaut, E., Grivé, M., Blanc, P., Viellard, P., Colàs, E., Gailhanou, H., Gaboreau, S., Marty, N., Madé, B., Duro, L., (2014). -# Andra thermodynamic database for performance assessment: ThermoChimie. Appl. Geochem. 49, 225-236. -# -# Guillaumont, R., Fanghaenel, T., Fuger, J., Grenthe, I., Neck, V., Palmer, D.A., Rand, M.H. (2003). -# Vol. 5. Update on the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, Americium and Technetium. -# OECD Nuclear Energy Agency Data Bank, Eds., North Holland Elsevier Science Publishers B.V., Amsterdam, The Netherlands. -# -# Grenthe et al. (2020). Vol. 14. Second Update on the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, Americium and Technetium, -# OECD Nuclear Energy Agency Data Bank, Eds., OECD Publications, Paris, France. -# -# Kulik, D.A., 2002. Sorption modelling by Gibbs energy minimisation: Towards a uniform thermodynamic database for surface complexes -# of radionuclides. Radiochim. Acta 90, 815-832. -# -# Kulik, D.A., 2006. Standard molar Gibbs energies and activity coefficients of surface complexes on mineral-water interfaces -# (thermodynamic insights), in: Lützenkirchen, J. (Eds.), Surface complexation modelling. Academic Press, Amsterdam, pp. 171-250. -# -# Lemire, R.J., Berner, U., Musikas, C., Palmer, D.A., Taylor, P., Tochiyama, O. (2013). -# Vol. 13a. Chemical Thermodynamics of Iron, Part 1. OECD Nuclear Energy Agency Data Bank, Eds., OECD Publications, -# Issy-les-Moulineaux, France. -# -# Lindsay, W.L., 1979. Chemical equilibria in soils. John Wiley & Sons, New York. -# -# Richter, C., 2015. Sorption of environmentally relevant radionuclides (U(VI), Np(V)) and lanthanides (Nd(III)) on feldspar and mica. -# Doctoral thesis, TU Dresden (available at: https://www.hzdr.de/db/Cms?pNid=2850). -# -# Richter, C., Müller, K., Drobot, B., Steudtner, R., Großmann, K., Stockmann, M., Brendler, V., 2016. Macroscopic and spectroscopic -# characterization of uranium(VI) sorption onto orthoclase and muscovite and the influence of competing Ca2+. -# Geochim. Cosmochim. Acta, 189, 143-157. -# -# Stefánsson, A., Arnórsson, S., 2000. Feldspar saturation state in natural waters. Geochim. Cosmochim. Acta, 64, 2567-84. -# -# Thoenen T., Hummel W., Berner U., Curti E., 2014. The PSI/Nagra Chemical Thermodynamic Database 12/07, PSI Report 14-04. -# available for download at http://www.psi.ch/les/database -# -# Whitney, D. L., Evans, B. W., 2010. Abbreviations for names of rock-forming minerals. Amer. Mineral. 95, 185-187. -# -# -# -######################################################################################################################## -# Original PSI/NAGRA TDB 12/07 -# -# PSI/Nagra Thermochemical Database Version 12/07 LAST MOD. 11-JUN-2015 -# PSINA_110615_DAV_s.dat -# -# The documentation for this database is available on http://www.psi.ch/les/database. -# -# Change history ----------------------------------------------------------------------------------- -# PSINA_120110_DAV_s.dat -# 12-JAN-2010 : Added Becquerelite and Compreignacite to PSINA_060110_DAV_s.dat -# PSINA_050710_DAV_s.dat -# 05-JULY-2010: Added CmSCN+2 to PSINA_120110_DAV_s.dat -# 05-JULY-2010: Added NpO2SCN to PSINA_120110_DAV_s.dat -# PSINA_050710_rev_DAV_s.dat -# 14-FEB-2011 : Sn: Changed incorrect formula (for conversion from mass to mole units) and -# incorrect elemental gfw in PSINA_050710_DAV.dat and PSINA_050710_DAV_s.dat -# 14-FEB-2011 : Added NpSiO(OH)3+2 to PSINA_050710_DAV_s.dat -# 14-FEB-2011 : Added USiO4(s) to PSINA_050710_DAV_s.dat -# 20-FEB-2011 : corrected log_k for UO2(am,hyd) (from -1.5 to 1.5) in PSINA_050710_DAV.dat -# and PSINA_050710_DAV_s.dat -# PSINA_290714_DAV_s.dat -# 29-JUL-2014 : Added I(+5) to the SOLUTION_MASTER_SPECIES -# corrected log_k for I2 (wrong sign) -# corrected log_k for IO3- (from -122.0400 to -101.0900) -# changed some comments -# PSINA_110615_DAV_s.dat -# 11-JUN-2015: Changed references to PSI reports and added comment concerning documentation, -# deleted warning concerning use of database at temperatures other than 25ûC -#--------------------------------------------------------------------------------------------------- -# -# ACTIVITY COEFFICIENTS: -# -# This version of the database uses the Davies equation for the calculation of activity coefficients. -# -gamma 0.00 0.00 for neutral species ensures that the activity coefficients -# are equal to one. -# -# TEMPERATURE: -# -# This version of the database only contains logK-data for 25ûC -# -# DOCUMENTATION: -# -# NAGRA NTB 91-17: Pearson F.J., Berner U. (1992): Nagra Thermochemical Data Base I. Core Data, -# Nagra NTB 91-17. -# available for download at http://www.nagra.ch/de/downloadcenter.htm -# NAGRA NTB 91-18: Pearson F.J., Berner U., Hummel W. (1992): Nagra Thermochemical Data Base -# II. Supplemental Data, Nagra NTB 91-18. -# available for download at http://www.nagra.ch/de/downloadcenter.htm -# NAGRA NTB 02-16: Hummel W., Berner U., Curti E., Pearson F.J., Thoenen T. (2002): Nagra/PSI -# Chemical Thermodynamic Database 01/01, Nagra NTB 02-16. -# available for download at http://www.nagra.ch/de/downloadcenter.htm -# PSI Report 14-04: Thoenen T., Hummel W., Berner U., Curti E. (2014): The PSI/Nagra Chemical -# Thermodynamic Database 12/07, PSI Report 14-04. -# available for download at http://www.psi.ch/les/database -# -#--------------------------------------------------------------------------------------------------- -# -SOLUTION_MASTER_SPECIES -# -# ATOMIC WEIGHTS -# Naturally occurring elements: IUPAC 1993 Table 1 rounded to 0.001 -# Radioelements: Mass number of longest-lived isotope -# -# -# -# elemen species alk gfw_formula element_gfw atomic Disposition Source of data -# number PMATCHC -# -H H+ -1.0 H 1.008 # 1 Ele NAGRA NTB 91-17 -H(0) H2 0.0 H # Ma(S) NAGRA NTB 91-17 -H(1) H+ -1.0 H # Ma(P) NAGRA NTB 91-17 -E e- 0.0 0.0 0.0 # Ma(P) NAGRA NTB 91-17 -O H2O 0.0 O 15.999 # 8 Ele NAGRA NTB 91-17 -O(0) O2 0.0 O # Ma(S) NAGRA NTB 91-17 -O(-2) H2O 0.0 O # Ma(P) NAGRA NTB 91-17 -Al Al+3 0.0 Al 26.982 # 13 Ele, Ma(P) NAGRA NTB 02-16 -Am Am+3 0.0 Am 243 # 95 Ele, Ma(P) PSI Report 14-04 -Am(3) Am+3 0.0 Am # PSI Report 14-04 -Am(5) AmO2+ 0.0 Am # PSI Report 14-04 -As HAsO4-2 0.0 As 74.922 # 33 Ele NAGRA NTB 91-17 -As(3) As(OH)3 0.0 As # Ma(S) NAGRA NTB 91-17 -As(5) HAsO4-2 1.0 As # Ma(P) NAGRA NTB 91-17 -B B(OH)3 0.0 B 10.812 # 5 Ma(P) NAGRA NTB 91-18 -Ba Ba+2 0.0 Ba 137.328 # 56 Ma(P) NAGRA NTB 91-17 -Br Br- 0.0 Br 79.904 # 35 Ma(P) NAGRA NTB 91-17 -C HCO3- 1.0 C 12.011 # 6 Ele NAGRA NTB 91-17 -C(+4) HCO3- 1.0 HCO3- # Ma(P) NAGRA NTB 91-17 -C(-4) CH4 0.0 CH4 # Ma(S) NAGRA NTB 91-17 -Alkalinity HCO3- 1.0 HCO3- 61.016 # NAGRA NTB 91-17 -Ca Ca+2 0.0 Ca 40.078 # 20 Ma(P) NAGRA NTB 91-17 -Cl Cl- 0.0 Cl 35.453 # 17 Ma(P) NAGRA NTB 91-17 -Cm Cm+3 0.0 Cm 247 # PSI Report 14-04 -Cs Cs+ 0.0 Cs 132.905 # 55 Ma(P) Master Species only -Eu Eu+3 0.0 Eu 151.966 # 63 Ele Replaced with Data from ANDRA TDB ThermoChimie -Eu(2) Eu+2 0.0 Eu # Ma(S) Replaced with Data from ANDRA TDB ThermoChimie -Eu(3) Eu+3 0.0 Eu # Ma(P) Replaced with Data from ANDRA TDB ThermoChimie -F F- 0.0 F 18.998 # 9 Ma(P) NAGRA NTB 91-17 -Fe Fe+2 0.0 Fe 55.845 # 26 Ele NAGRA NTB 91-18 -Fe(2) Fe+2 0.0 Fe # Ma(P) NAGRA NTB 91-18 -Fe(3) Fe+3 0.0 Fe # Ma(S) NAGRA NTB 91-18 -I I- 0.0 I 126.904 # 53 Ele NAGRA NTB 91-18 -I(-1) I- 0.0 I # Ma(P) NAGRA NTB 91-18 -I(0) I2 0.0 I # Ma(S) NAGRA NTB 91-18 -I(+5) IO3- 0.0 I # PSI Report 14-04 -K K+ 0.0 K 39.098 # 19 Ma(P) NAGRA NTB 91-17 -Li Li+ 0.0 Li 6.941 # 6 Ma(P) NAGRA NTB 91-17 -Mg Mg+2 0.0 Mg 24.305 # 12 Ma(P) NAGRA NTB 91-17 & LLNL -Mn Mn+2 0.0 Mn 54.938 # 25 Ma(P) NAGRA NTB 91-18 -Mn(2) Mn+2 0.0 Mn # -#Mn(3) Mn+3 0.0 Mn # -#Mn(4) Mn+4 0.0 Mn # -#Mn(6) MnO4-2 0.0 Mn # -#Mn(7) MnO4- 0.0 Mn # -Mo MoO4-2 0.0 Mo 95.941 # 42 Ma(P) NAGRA NTB 91-18 -N NO3- 0.0 N 14.007 # 7 Ele NAGRA NTB 91-17 -N(-5) HCN 0.0 HCN # PSI Report 14-04 -N(-3) NH4+ 0.0 NH4 # Ma(S) NAGRA NTB 91-17 -N(-1) SCN- 0.0 SCN- # PSI Report 14-04 -N(0) N2 0.0 N2 # Ma(S) NAGRA NTB 91-17 -N(5) NO3- 0.0 NO3 # Ma(P) NAGRA NTB 91-17 -Na Na+ 0.0 Na 22.99 # 11 Ma(P) NAGRA NTB 91-17 -Nb NbO3- 0.0 Nb 92.906 # 41 Ma(P) NAGRA NTB 91-18 -Nd Nd+3 0.0 Nd 144.24 # 60 Included from LLNL database -Nd(3) Nd+3 0.0 Nd Included from LLNL database -Ni Ni+2 0.0 Ni 58.693 # 28 Ele, Ma(P) PSI Report 14-04 -Np NpO2+2 0.0 Np 237 # 93 Ele PSI Report 14-04 -Np(3) Np+3 0.0 Np # Ma(S) PSI Report 14-04 -Np(4) Np+4 0.0 Np # Ma(S) PSI Report 14-04 -Np(5) NpO2+ 0.0 Np # Ma(S) PSI Report 14-04 -Np(6) NpO2+2 0.0 Np # Ma(P) PSI Report 14-04 -P HPO4-2 1.0 P 30.974 # 15 Ma(P) NAGRA NTB 91-17 -Pd Pd+2 0.0 Pd 106.421 # 46 Ele, Ma(P) NAGRA NTB 02-16 -Pu PuO2+2 0.0 Pu 242 # 94 Ele PSI Report 14-04 -Pu(3) Pu+3 0.0 Pu # Ma(S) PSI Report 14-04 -Pu(4) Pu+4 0.0 Pu # Ma(S) PSI Report 14-04 -Pu(5) PuO2+ 0.0 Pu # Ma(S) PSI Report 14-04 -Pu(6) PuO2+2 0.0 Pu # Ma(P) PSI Report 14-04 -Ra Ra+2 0.0 Ra 226 # 88 Ele, Ma(P) NAGRA NTB 02-16 -S SO4-2 0.0 S 32.067 # 16 Ele NAGRA NTB 91-17 -S(-2) HS- 1.0 HS # Ma(S) NAGRA NTB 02-16 -S(2) S2O3-2 0.0 S2O3 # Ma(S) NAGRA NTB 91-18 -S(4) SO3-2 0.0 SO3 # Ma(S) NAGRA NTB 91-18 -S(6) SO4-2 0.0 SO4 # Ma(P) NAGRA NTB 91-18 -Se SeO3-2 0.0 Se 78.963 # 34 Ele PSI Report 14-04 -Se(4) SeO3-2 0.0 Se # Ma(P) PSI Report 14-04 -Se(-2) H2Se 0.0 Se # Ma(S) PSI Report 14-04 -Se(6) HSeO4- 0.0 Se # Ma(S) PSI Report 14-04 -Si Si(OH)4 0.0 Si 28.086 # 14 Ele, Ma(P) PSI Report 14-04 -Tn Tn+2 0.0 Tn 118.711 # 50 Ele, Ma(P) NAGRA NTB 02-16 -Sn Sn(OH)4 0.0 Sn 118.711 # Ma(P) NAGRA NTB 02-16 -Sr Sr+2 0.0 Sr 87.621 # 38 Ma(P) NAGRA NTB 91-17 -Tc TcO4- 0.0 Tc 98 # 43 Ele PSI Report 14-04 -Tc(7) TcO4- 0.0 TcO4 # Ma(P) PSI Report 14-04 -Tc(4) TcO(OH)2 -1.0 TcO(OH)2 # Ma(S) PSI Report 14-04 -Th Th+4 0.0 Th 232.038 # 90 Ele, Ma(P) PSI Report 14-04 -U UO2+2 0.0 U 238.029 # 92 Ele PSI Report 14-04 -U(4) U+4 0.0 U # Ma(S) PSI Report 14-04 -U(5) UO2+ 0.0 U # Ma(S) PSI Report 14-04 -U(6) UO2+2 0.0 UO2 # Ma(P) PSI Report 14-04 -Zr Zr+4 0.0 Zr 91.224 # 40 Ele, Ma(P) PSI Report 14-04 - - -SOLUTION_SPECIES - -# PMATCH MASTER SPECIES -# -Vm values for relevant elements/species are implemented from phreeqc.dat: C, Ca, Cl, K, Mg, Na, S - -H+ = H+ - log_k 0.0 - -dw 9.31e-9 # phreeqc.dat, The dw parameters are defined in ref. 3. - -e- = e- - log_k 0.0 - -gamma 0.00 0.00 - -H2O = H2O - log_k 0.0 - -gamma 0.00 0.00 - -Al+3 = Al+3 - log_k 0.0 - -Am+3 = Am+3 - log_k 0.0 - -HAsO4-2 = HAsO4-2 - log_k 0.0 - -B(OH)3 = B(OH)3 - log_k 0.0 - -gamma 0.00 0.00 - -Ba+2 = Ba+2 - log_k 0.0 - -Br- = Br- - log_k 0.0 - -HCO3- = HCO3- - log_k 0.0 - -Vm 8.472 0 -11.5 0 1.56 0 0 146 3.16e-3 1 # ref. 1 - # from phreeqc.dat: CO3-2 + H+ = HCO3- - -dw 1.18e-9 # phreeqc.dat - -Ca+2 = Ca+2 - log_k 0.0 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # ref. 1 - -dw 7.93e-10 # phreeqc.dat - -Cl- = Cl- - log_k 0.0 - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # ref. 1 - -dw 2.03e-9 # phreeqc.dat - -Cm+3 = Cm+3 - log_k 0.0 - -Cs+ = Cs+ - log_k 0.0 - -Eu+3 = Eu+3 - log_k 0.0 - -F- = F- - log_k 0.0 - -Fe+2 = Fe+2 - log_k 0.0 - -dw 7.19e-10 # phreeqc.dat - -I- = I- - log_k 0.0 - -K+ = K+ - log_k 0.0 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # ref. 1 - -dw 1.96e-9 # phreeqc.dat - -Li+ = Li+ - log_k 0.0 - -Mg+2 = Mg+2 - log_k 0.0 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # ref. 1 - -dw 7.05e-10 # phreeqc.dat - -Mn+2 = Mn+2 - log_k 0.0 - -MoO4-2 = MoO4-2 - log_k 0.0 - -NO3- = NO3- - log_k 0.0 - -Na+ = Na+ - log_k 0.0 - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # ref. 1 - -dw 1.33e-9 # phreeqc.dat - -NbO3- = NbO3- - log_k 0.0 - -Nd+3 = Nd+3 - log_k 0.0 - -Ni+2 = Ni+2 - log_k 0.0 - -NpO2+2 = NpO2+2 - log_k 0.0 - -HPO4-2 = HPO4-2 - log_k 0.0 - -dw 6.9e-10 # phreeqc.dat - -Pd+2 = Pd+2 - log_k 0.0 - -PuO2+2 = PuO2+2 - log_k 0.0 - -Ra+2 = Ra+2 - log_k 0.0 - -SO4-2 = SO4-2 - log_k 0.0 - -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # ref. 1 - -dw 1.07e-9 # phreeqc.dat - -SeO3-2 = SeO3-2 - log_k 0.0 - -Si(OH)4 = Si(OH)4 - log_k 0.0 - -gamma 0.00 0.00 - -Tn+2 = Tn+2 - log_k 0.0 - -Sn(OH)4 = Sn(OH)4 - log_k 0.0 - -gamma 0.00 0.00 - -Sr+2 = Sr+2 - log_k 0.0 - -dw 7.94e-10 # phreeqc.dat - -TcO4- = TcO4- - log_k 0.0 - -Th+4 = Th+4 - log_k 0.0 - -UO2+2 = UO2+2 - log_k 0.0 - -dw 7.659e-10 # Kerisit & Liu (2010) - -Zr+4 = Zr+4 - log_k 0.0 - - -# PMATCH SECONDARY MASTER SPECIES - -# Se Redox -############## - - +1.000SeO3-2 +1.000H2O -1.000H+ -2.000e- = HSeO4- - log_k -26.3000 - - +1.000SeO3-2 +8.000H+ +6.000e- -3.000H2O = H2Se - log_k 57.4000 - -gamma 0.00 0.00 - - +1.000HCN +1.000SeO3-2 +5.000H+ +4.000e- -3.000H2O = SeCN- - log_k 57.3000 - -# Tc Redox -############## - - +1.000TcO4- +4.000H+ +3.000e- -1.000H2O = TcO(OH)2 - log_k 29.4000 - -gamma 0.00 0.00 - -# Eu Redox -############## - - +1.000Eu+3 +1.000e- = Eu+2 - log_k -5.9200 - -# U Redox -############## - - +1.000UO2+2 +4.000H+ +2.000e- -2.000H2O = U+4 - log_k 9.0380 - -dw 7.659e-10 # assumption: analogous to UO2+2, from Kerisit & Liu (2010) - - +1.000UO2+2 +1.000e- = UO2+ - log_k 1.4840 - -dw 7.659e-10 # assumption: analogous to UO2+2, from Kerisit & Liu (2010) - -# Np Redox -############## - - +1.000NpO2+2 +4.000H+ +3.000e- -2.000H2O = Np+3 - log_k 33.5000 - - +1.000NpO2+2 +4.000H+ +2.000e- -2.000H2O = Np+4 - log_k 29.8000 - - +1.000NpO2+2 +1.000e- = NpO2+ - log_k 19.5900 - -# Pu Redox -############## - - +1.000PuO2+2 +4.000H+ +3.000e- -2.000H2O = Pu+3 - log_k 50.9700 - - +1.000PuO2+2 +4.000H+ +2.000e- -2.000H2O = Pu+4 - log_k 33.2800 - - +1.000PuO2+2 +1.000e- = PuO2+ - log_k 15.8200 - -# Am Redox -############## - - +1.000Am+3 +2.000H2O -4.000H+ -2.000e- = AmO2+ - log_k -59.7000 - -# Rest Redox -############## - - +2.000H+ +2.000e- = H2 - log_k -3.1054 - -gamma 0.00 0.00 - -dw 5.13e-9 # phreeqc.dat - - +2.000H2O -4.000H+ -4.000e- = O2 - log_k -85.9841 - -gamma 0.00 0.00 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt - -dw 2.35e-9 # phreeqc.dat - - +1.000HAsO4-2 +4.000H+ +2.000e- -1.000H2O = As(OH)3 - log_k 28.4412 - -gamma 0.00 0.00 - - +1.000HCO3- +9.000H+ +8.000e- -3.000H2O = CH4 - log_k 27.8486 - -gamma 0.00 0.00 - -dw 1.85e-9 # phreeqc.dat - - +2.000NO3- +12.000H+ +10.000e- -6.000H2O = N2 - log_k 207.2627 - -gamma 0.00 0.00 - - +1.000NO3- +10.000H+ +8.000e- -3.000H2O = NH4+ - log_k 119.1344 - - +2.000SO4-2 +10.000H+ +8.000e- -5.000H2O = S2O3-2 - log_k 38.0140 -# bug: log_k entered manually - - +1.000SO4-2 +2.000H+ +2.000e- -1.000H2O = SO3-2 - log_k -3.3970 -# bug: log_k entered manually - - +1.000SO4-2 +9.000H+ +8.000e- -4.000H2O = HS- - log_k 33.6900 - -dw 1.73e-9 # phreeqc.dat - -# +1.000Fe+2 -1.000e- = Fe+3 -# log_k -13.0200 - - +2.000I- -2.000e- = I2 - log_k -20.9500 - -gamma 0.00 0.00 - - +0.500I2 +3.000H2O -6.000H+ -5.000e- = IO3- - log_k -101.0900 - -+13.000H+ +1.000CO3-2 +1.000NO3- +10.000e- -6.000H2O = HCN - log_k 117.3360 - -gamma 0.00 0.00 - - +1.000HCN +1.000HS- -2.000e- -2.000H+ = SCN- - log_k 5.9410 - -# Convenience -############# - - +1.000H2O -1.000H+ = OH- - log_k -13.9995 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1 - # from phreec.dat: H2O = OH- + H+ - -dw 5.27e-9 # phreeqc.dat - - +1.000H+ -1.000H2O +1.000HCO3- = CO2 - log_k 6.3519 - # -gamma 0.00 0.00 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # ref. 1 + McBride et al. 2015, JCED 60, 171 - # from phreeqc.dat: CO3-2 + 2 H+ = CO2 + H2O - -dw 1.92e-9 # phreeqc.dat - - -1.000H+ +1.000HCO3- = CO3-2 - log_k -10.3289 - -Vm 5.95 0 0 -5.67 6.85 0 1.37 106 -0.0343 1 # ref. 1 - # from phreeqc.dat: CO3-2 = CO3-2 - -dw 8.119e-10 # Kerisit & Liu (2010) - - +1.000HPO4-2 +2.000H+ = H3PO4 - log_k 9.3520 - -gamma 0.00 0.00 - - +1.000HPO4-2 +1.000H+ = H2PO4- - log_k 7.2120 - -dw 8.46e-10 # phreeqc.dat - - +1.000HPO4-2 -1.000H+ = PO4-3 - log_k -12.3500 - -dw 6.12e-10 # phreeqc.dat - - +1.000Si(OH)4 -1.000H+ = SiO(OH)3- - log_k -9.8100 - - +1.000Si(OH)4 -2.000H+ = SiO2(OH)2-2 - log_k -23.1400 - - +1.000Al+3 +4.000H2O -4.000H+ = Al(OH)4- - log_k -22.8791 - - +1.000NH4+ -1.000H+ = NH3 - log_k -9.2370 - -gamma 0.00 0.00 - - +1.000HCN -1.000H+ = CN- - log_k -9.2100 - - +1.000HAsO4-2 -1.000H+ = AsO4-3 - log_k -11.6030 - - +1.000HAsO4-2 +2.000H+ = H3AsO4 - log_k 9.0270 - -gamma 0.00 0.00 -# bug: log_k entered manually - -# Se(VI) RECOMMENDED DATA Convenience -######################################## - - +1.000HSeO4- -1.000H+ = SeO4-2 - log_k -1.7500 - -# Se(IV) RECOMMENDED DATA Convenience -######################################## - - +1.000SeO3-2 +1.000H+ = HSeO3- - log_k 8.3600 - -# Se(-II) RECOMMENDED DATA Convenience -######################################## - - +1.000H2Se -1.000H+ = HSe- - log_k -3.8500 - - +1.000HSe- -1.000H+ = Se-2 - log_k -14.9100 - -# PMATCH PRODUCT SPECIES - -# General RECOMMENDED DATA -############################ - - +1.000I- +1.000I2 = I3- - log_k 2.8700 - - +1.000H+ +1.000IO3- = HIO3 - log_k 0.7880 - -gamma 0.00 0.00 - - +1.000Al+3 +1.000F- = AlF+2 - log_k 7.0800 - - +1.000Al+3 +2.000F- = AlF2+ - log_k 12.7300 - - +1.000Al+3 +3.000F- = AlF3 - log_k 16.7800 - -gamma 0.00 0.00 - - +1.000Al+3 +4.000F- = AlF4- - log_k 19.2900 - - +1.000Al+3 +5.000F- = AlF5-2 - log_k 20.3000 - - +1.000Al+3 +6.000F- = AlF6-3 - log_k 20.3000 - - +1.000Al+3 +1.000H2O -1.000H+ = AlOH+2 - log_k -4.9572 - - +1.000Al+3 +2.000H2O -2.000H+ = Al(OH)2+ - log_k -10.5940 - - +1.000Al+3 +3.000H2O -3.000H+ = Al(OH)3 - log_k -16.4324 - -gamma 0.00 0.00 - - +1.000Al+3 +1.000SO4-2 = AlSO4+ - log_k 3.9000 - - +1.000Al+3 +2.000SO4-2 = Al(SO4)2- - log_k 5.9000 - - +1.000As(OH)3 +1.000H2O -1.000H+ = As(OH)4- - log_k -9.2320 -# bug: log_k entered manually - - +1.000B(OH)3 +1.000H2O -1.000H+ = B(OH)4- - log_k -9.2352 - - +1.000Ba+2 -1.000H+ +1.000HCO3- = BaCO3 - log_k -7.6157 - -gamma 0.00 0.00 - - +1.000Ba+2 +1.000HCO3- = BaHCO3+ - log_k 0.9816 - - +1.000Ba+2 +1.000H2O -1.000H+ = BaOH+ - log_k -13.4700 - - +1.000Ba+2 +1.000SO4-2 = BaSO4 - log_k 2.7000 - -gamma 0.00 0.00 - - +1.000Ca+2 -1.000H+ +1.000HCO3- = CaCO3 - log_k -7.1047 - # -gamma 0.00 0.00 - -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt - # from phreeqc.dat: Ca+2 + CO3-2 = CaCO3 - -dw 4.46e-10 # phreeqc.dat, complexes: calc'd with the Pikal formula - - +1.000Ca+2 +1.000F- = CaF+ - log_k 0.9400 - - +1.000Ca+2 +1.000HCO3- = CaHCO3+ - log_k 1.1057 - -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt - # from phreeqc.dat: Ca+2 + CO3-2 + H+ = CaHCO3+ - -dw 5.06e-10 # phreeqc.dat - - +1.000Ca+2 +1.000H2O -1.000H+ = CaOH+ - log_k -12.7800 - - +1.000Ca+2 +1.000SO4-2 = CaSO4 - log_k 2.3000 - # -gamma 0.00 0.00 - -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt - -dw 4.71e-10 # phreeqc.dat - -############################# -# Fe data were updated with data from NEA TDB Vol. 13a [Lemire et al., 2013] -# and commented out here (recommended data are implemented below) -############################# -# -# +2.000H2O -2.000H+ +1.000Fe+3 = Fe(OH)2+ -# log_k -5.6700 -# -# +3.000H2O -3.000H+ +1.000Fe+3 = Fe(OH)3 -# log_k -12.5600 -# -gamma 0.00 0.00 -# -# +4.000H2O -4.000H+ +1.000Fe+3 = Fe(OH)4- -# log_k -21.6000 -# -# +2.000SO4-2 +1.000Fe+3 = Fe(SO4)2- -# log_k 5.3800 -# -# +2.000H2O -2.000H+ +2.000Fe+3 = Fe2(OH)2+4 -# log_k -2.9500 -# -# +4.000H2O -4.000H+ +3.000Fe+3 = Fe3(OH)4+5 -# log_k -6.3000 -# -# +1.000Fe+2 +1.000Cl- = FeCl+ -# log_k 0.1400 -# -# +1.000Cl- +1.000Fe+3 = FeCl+2 -# log_k 1.4800 -# -# +2.000Cl- +1.000Fe+3 = FeCl2+ -# log_k 2.1300 -# -# +3.000Cl- +1.000Fe+3 = FeCl3 -# log_k 1.1300 -# -gamma 0.00 0.00 -# -# +1.000Fe+2 +1.000HCO3- -1.000H+ = FeCO3 -# log_k -5.9490 -# -gamma 0.00 0.00 -# -# +1.000Fe+2 +1.000F- = FeF+ -# log_k 1.0000 -# -# +1.000F- +1.000Fe+3 = FeF+2 -# log_k 6.2000 -# -# +2.000F- +1.000Fe+3 = FeF2+ -# log_k 10.8000 -# -# +3.000F- +1.000Fe+3 = FeF3 -# log_k 14.0000 -# -gamma 0.00 0.00 -# -# +1.000Fe+2 +1.000HCO3- = FeHCO3+ -# log_k 2.0000 -# -# +1.000Fe+2 +1.000H+ +1.000SO4-2 = FeHSO4+ -# log_k 3.0680 -# -# +1.000H+ +1.000SO4-2 +1.000Fe+3 = FeHSO4+2 -# log_k 4.4680 -# -# +1.000Fe+2 +1.000H2O -1.000H+ = FeOH+ -# log_k -9.5000 -# -# +1.000H2O -1.000H+ +1.000Fe+3 = FeOH+2 -# log_k -2.1900 -# -# +1.000SO4-2 +1.000Fe+3 = FeSO4+ -# log_k 4.0400 -# -# +1.000Fe+2 +1.000SO4-2 = FeSO4 -# log_k 2.2500 -# -gamma 0.00 0.00 - - +1.000HAsO4-2 +1.000H+ = H2AsO4- - log_k 6.7640 -# bug: log_k entered manually - - +1.000H+ +1.000F- = HF - log_k 3.1760 - -gamma 0.00 0.00 - - +1.000H+ +2.000F- = HF2- - log_k 3.6200 - - +1.000H+ +1.000SO3-2 = HSO3- - log_k 7.2200 -# bug: log_k entered manually - - +1.000H+ +1.000SO4-2 = HSO4- - log_k 1.9878 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # ref. 1 - -dw 1.33e-9 # phreeqc.dat - - +1.000K+ +1.000H2O -1.000H+ = KOH - log_k -14.4600 - -gamma 0.00 0.00 - - +1.000K+ +1.000SO4-2 = KSO4- - log_k 0.8500 - -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # ref. 1 - -dw 1.5e-9 # phreeqc.dat - - +1.000Li+ +1.000H2O -1.000H+ = LiOH - log_k -13.6400 - -gamma 0.00 0.00 - - +1.000Li+ +1.000SO4-2 = LiSO4- - log_k 0.6400 - - +1.000HS- -1.000H+ = S-2 - log_k -19.0000 - -dw 7.31e-9 # phreeqc.dat - - +1.000HS- +1.000H+ = H2S - log_k 6.9900 - -gamma 0.00 0.00 - -dw 2.1e-9 # phreeqc.dat - - +1.000Mg+2 -1.000H+ +1.000HCO3- = MgCO3 - log_k -7.3492 - -gamma 0.00 0.00 - -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt - # from phreeqc.dat: Mg+2 + CO3-2 = MgCO3 - -dw 4.21e-10 # phreeqc.dat - - +1.000Mg+2 +1.000Cl- = MgCl+ - log_k -0.1350 - - +1.000Mg+2 +1.000F- = MgF+ - log_k 1.8200 - - +1.000Mg+2 +1.000HCO3- = MgHCO3+ - log_k 1.0682 - -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt - # from phreeqc.dat: Mg+2 + H+ + CO3-2 = MgHCO3+ - -dw 4.78e-10 # phreeqc.dat - - +1.000Mg+2 +1.000HPO4-2 -1.000H+ = MgPO4- - log_k -5.7330 - - +1.000Mg+2 +1.000HPO4-2 = MgHPO4 - log_k 2.9100 - - +1.000Mg+2 +1.000HPO4-2 +1.000H+ = MgH2PO4+ - log_k 1.6600 - - +1.000Mg+2 +1.000H2O -1.000H+ = MgOH+ - log_k -11.7500 - - +1.000Mg+2 +1.000SO4-2 = MgSO4 - log_k 2.3700 - # -gamma 0.00 0.00 - -Vm 2.4 -0.97 6.1 -2.74 # est'd - -dw 4.45e-10 # phreeqc.dat - - +1.000Mn+2 +1.000Cl- = MnCl+ - log_k 0.6100 - - +1.000Mn+2 +2.000Cl- = MnCl2 - log_k 0.2500 - -gamma 0.00 0.00 - - +1.000Mn+2 +3.000Cl- = MnCl3- - log_k -0.3100 - - +1.000Mn+2 +1.000HCO3- -1.000H+ = MnCO3 - log_k -5.4290 - -gamma 0.00 0.00 - - +1.000Mn+2 +1.000F- = MnF+ - log_k 0.8400 - - +1.000Mn+2 +1.000HCO3- = MnHCO3+ - log_k 1.9500 - - +1.000Mn+2 +1.000H2O -1.000H+ = MnOH+ - log_k -10.5900 - - +1.000Mn+2 +1.000SO4-2 = MnSO4 - log_k 2.2500 - -gamma 0.00 0.00 - - +1.000Na+ -1.000H+ +1.000HCO3- = NaCO3- - log_k -9.0590 - -Vm 3.89 -8.23e-4 20 -9.44 3.02 9.05e-3 3.07 0 0.0233 1 # ref. 1 - # But in phreeqc.dat: Na+ + CO3-2 = NaCO3- - -dw 1.2e-9 # phreeqc.dat - - +1.000Na+ +1.000F- = NaF - log_k -0.2400 - -gamma 0.00 0.00 - - +1.000Na+ +1.000HCO3- = NaHCO3 - log_k -0.2500 - # -gamma 0.00 0.00 - -Vm 0.431 # ref. 1 - # from phreeqc.dat: Na+ + HCO3- = NaHCO3 - -dw 6.73e-10 # phreeqc.dat - - +1.000Na+ +1.000H2O -1.000H+ = NaOH - log_k -14.1800 - -gamma 0.00 0.00 - -dw 1.33e-9 # phreeqc.dat - - +1.000Na+ +1.000SO4-2 = NaSO4- - log_k 0.7000 - -Vm 1e-5 16.4 -0.0678 -1.05 4.14 0 6.86 0 0.0242 0.53 # ref. 1 - - +1.000NbO3- +2.000H+ +1.000H2O = Nb(OH)4+ - log_k 6.8955 - - +1.000NbO3- +1.000H+ +2.000H2O = Nb(OH)5 - log_k 7.3440 - -gamma 0.00 0.00 - - +1.000Sr+2 -1.000H+ +1.000HCO3- = SrCO3 - log_k -7.5238 - -gamma 0.00 0.00 - - +1.000Sr+2 +1.000HCO3- = SrHCO3+ - log_k 1.1846 - - +1.000Sr+2 +1.000H2O -1.000H+ = SrOH+ - log_k -13.2900 - - +1.000Sr+2 +1.000SO4-2 = SrSO4 - log_k 2.2900 - -gamma 0.00 0.00 - -# Si(IV) RECOMMENDED DATA -############################ - - +1.000Ca+2 +1.000SiO(OH)3- = CaSiO(OH)3+ - log_k 1.2000 - - +1.000Ca+2 +1.000SiO2(OH)2-2 = CaSiO2(OH)2 - log_k 4.6000 - -gamma 0.00 0.00 - - +1.000Mg+2 +1.000SiO(OH)3- = MgSiO(OH)3+ - log_k 1.5000 - - +1.000Mg+2 +1.000SiO2(OH)2-2 = MgSiO2(OH)2 - log_k 5.7000 - -gamma 0.00 0.00 - - +1.000Al+3 +1.000SiO(OH)3- = AlSiO(OH)3+2 - log_k 7.4000 - - +1.000Fe+3 +1.000SiO(OH)3- = FeSiO(OH)3+2 - log_k 9.7000 - - +4.000Si(OH)4 -4.000H+ -4.000H2O = Si4O8(OH)4-4 - log_k -36.3000 - -# Si(IV) SUPPLEMENTAL DATA -# ========================== - - +1.000Al(OH)4- +1.000SiO2(OH)2-2 -1.000H2O = AlSiO3(OH)4-3 - log_k 0.5300 - -# Ni(II) RECOMMENDED DATA -############################ - - +1.000Ni+2 +1.000H2O -1.000H+ = NiOH+ - log_k -9.5400 - - +1.000Ni+2 +3.000H2O -3.000H+ = Ni(OH)3- - log_k -29.2000 - - +2.000Ni+2 +1.000H2O -1.000H+ = Ni2OH+3 - log_k -10.6000 - - +4.000Ni+2 +4.000H2O -4.000H+ = Ni4(OH)4+4 - log_k -27.5200 - - +1.000Ni+2 +1.000F- = NiF+ - log_k 1.4300 - - +1.000Ni+2 +1.000Cl- = NiCl+ - log_k 0.0800 - - +1.000Ni+2 +1.000SO4-2 = NiSO4 - log_k 2.3500 - -gamma 0.00 0.00 - - +1.000Ni+2 +1.000NO3- = NiNO3+ - log_k 0.5000 - - +1.000Ni+2 +1.000HPO4-2 = NiHPO4 - log_k 3.0500 - -gamma 0.00 0.00 - - +1.000Ni+2 +1.000CO3-2 = NiCO3 - log_k 4.2000 - -gamma 0.00 0.00 - - +1.000Ni+2 +1.000HS- = NiHS+ - log_k 5.5000 - - +1.000Ni+2 +2.000HS- = Ni(HS)2 - log_k 11.1000 - -gamma 0.00 0.00 - - +1.000Ni+2 +1.000HAsO4-2 = NiHAsO4 - log_k 2.9000 - -gamma 0.00 0.00 - - +1.000Ni+2 +4.000CN- = Ni(CN)4-2 - log_k 30.2000 - - +1.000Ni+2 +5.000CN- = Ni(CN)5-3 - log_k 28.5000 - - +1.000Ni+2 +1.000SCN- = NiSCN+ - log_k 1.8100 - - +1.000Ni+2 +2.000SCN- = Ni(SCN)2 - log_k 2.6900 - -gamma 0.00 0.00 - - +1.000Ni+2 +3.000SCN- = Ni(SCN)3- - log_k 3.0200 - -# Ni(II) SUPPLEMENTAL DATA -# ========================== - - +1.000Ni+2 +2.000H2O -2.000H+ = Ni(OH)2 - log_k -18.0000 - -gamma 0.00 0.00 - - +1.000Ni+2 +1.000NH3 = NiNH3+2 - log_k 2.7000 - - +1.000Ni+2 +2.000NH3 = Ni(NH3)2+2 - log_k 4.9000 - - +1.000Ni+2 +3.000NH3 = Ni(NH3)3+2 - log_k 6.5000 - - +1.000Ni+2 +4.000NH3 = Ni(NH3)4+2 - log_k 7.6000 - - +1.000Ni+2 +5.000NH3 = Ni(NH3)5+2 - log_k 8.3000 - - +1.000Ni+2 +6.000NH3 = Ni(NH3)6+2 - log_k 8.2000 - - +1.000Ni+2 +2.000CO3-2 = Ni(CO3)2-2 - log_k 6.0000 - - +1.000Ni+2 +1.000HCO3- = NiHCO3+ - log_k 1.0000 - - +1.000Ni+2 +1.000SiO(OH)3- = NiSiO(OH)3+ - log_k 6.3000 - -# Se(0|-II) RECOMMENDED DATA -############################ - - +2.000Se-2 -2.000e- = Se2-2 - log_k 25.3200 - - +3.000Se-2 -4.000e- = Se3-2 - log_k 49.9700 - - +4.000Se-2 -6.000e- = Se4-2 - log_k 73.0200 - -# Se(0) RECOMMENDED DATA -############################ - - +1.000Ni+2 +1.000SeCN- = NiSeCN+ - log_k 1.7700 - - +1.000Ni+2 +2.000SeCN- = Ni(SeCN)2 - log_k 2.2400 - -gamma 0.00 0.00 - -# Se(IV) RECOMMENDED DATA -############################ - - +1.000HSeO3- +1.000H+ = H2SeO3 - log_k 2.6400 - -gamma 0.00 0.00 - - +1.000Fe+3 +1.000SeO3-2 = FeSeO3+ - log_k 11.1500 - -# Se(VI) RECOMMENDED DATA -############################ - - +1.000Ni+2 +1.000SeO4-2 = NiSeO4 - log_k 2.6700 - -gamma 0.00 0.00 - - +1.000Mn+2 +1.000SeO4-2 = MnSeO4 - log_k 2.4300 - -gamma 0.00 0.00 - - +1.000UO2+2 +1.000SeO4-2 = UO2SeO4 - log_k 2.7400 - -gamma 0.00 0.00 - - +1.000Ca+2 +1.000SeO4-2 = CaSeO4 - log_k 2.0000 - -gamma 0.00 0.00 - -# Se(VI) SUPPLEMENTAL DATA -# ========================== - - +1.000UO2+2 +2.000SeO4-2 = UO2(SeO4)2-2 - log_k 3.1000 - - +1.000Mg+2 +1.000SeO4-2 = MgSeO4 - log_k 2.2000 - -gamma 0.00 0.00 - -# Zr(IV) RECOMMENDED DATA -############################ - - +1.000Zr+4 +1.000H2O -1.000H+ = ZrOH+3 - log_k 0.3200 - - +1.000Zr+4 +4.000H2O -4.000H+ = Zr(OH)4 - log_k -2.1900 - -gamma 0.00 0.00 - - +1.000Zr+4 +2.000F- = ZrF2+2 - log_k 18.5500 - - +1.000Zr+4 +3.000F- = ZrF3+ - log_k 24.7200 - - +1.000Zr+4 +4.000F- = ZrF4 - log_k 30.1100 - -gamma 0.00 0.00 - - +1.000Zr+4 +1.000SO4-2 = ZrSO4+2 - log_k 7.0400 - - +1.000Zr+4 +6.000F- = ZrF6-2 - log_k 38.1100 - - +1.000Zr+4 +1.000F- = ZrF+3 - log_k 10.1200 - - +1.000Zr+4 +5.000F- = ZrF5- - log_k 34.6000 - - +1.000Zr+4 +1.000Cl- = ZrCl+3 - log_k 1.5900 - - +1.000Zr+4 +2.000Cl- = ZrCl2+2 - log_k 2.1700 - - +1.000Zr+4 +2.000SO4-2 = Zr(SO4)2 - log_k 11.5400 - -gamma 0.00 0.00 - - +1.000Zr+4 +3.000SO4-2 = Zr(SO4)3-2 - log_k 14.3000 - - +1.000Zr+4 +1.000NO3- = ZrNO3+3 - log_k 1.5900 - - +1.000Zr+4 +2.000NO3- = Zr(NO3)2+2 - log_k 2.6400 - - +1.000Zr+4 +4.000CO3-2 = Zr(CO3)4-4 - log_k 42.9000 - - +1.000Zr+4 +2.000H2O -2.000H+ = Zr(OH)2+2 - log_k 0.9800 - - +1.000Zr+4 +6.000H2O -6.000H+ = Zr(OH)6-2 - log_k -29.0000 - - +3.000Zr+4 +4.000H2O -4.000H+ = Zr3(OH)4+8 - log_k 0.4000 - - +3.000Zr+4 +9.000H2O -9.000H+ = Zr3(OH)9+3 - log_k 12.1900 - - +4.000Zr+4 +15.000H2O -15.000H+ = Zr4(OH)15+ - log_k 12.5800 - - +4.000Zr+4 +16.000H2O -16.000H+ = Zr4(OH)16 - log_k 8.3900 - -gamma 0.00 0.00 - - +4.000Zr+4 +8.000H2O -8.000H+ = Zr4(OH)8+8 - log_k 6.5200 - - +2.000Ca+2 +1.000Zr+4 +6.000H2O -6.000H+ = Ca2Zr(OH)6+2 - log_k -22.6000 - - +3.000Ca+2 +1.000Zr+4 +6.000H2O -6.000H+ = Ca3Zr(OH)6+4 - log_k -23.2000 - -# Zr(IV) SUPPLEMENTAL DATA -# ========================== - - +1.000Ca+2 +1.000Zr+4 +6.000H2O -6.000H+ = CaZr(OH)6 - log_k -24.6000 - -gamma 0.00 0.00 - -# Tc(IV) RECOMMENDED DATA -############################ - - +1.000TcO(OH)2 +2.000H+ -2.000H2O = TcO+2 - log_k 4.0000 - - +1.000TcO(OH)2 +1.000H+ -1.000H2O = TcO(OH)+ - log_k 2.5000 - - +1.000TcO(OH)2 +1.000H2O -1.000H+ = TcO(OH)3- - log_k -10.9000 - - +1.000TcO(OH)2 +1.000CO3-2 +2.000H+ -1.000H2O = TcCO3(OH)2 - log_k 19.3000 - -gamma 0.00 0.00 - - +1.000TcO(OH)2 +1.000H+ +1.000CO3-2 = TcCO3(OH)3- - log_k 11.0000 - -# Pd(II) RECOMMENDED DATA -############################ - - +1.000Pd+2 +1.000Cl- = PdCl+ - log_k 5.1000 - - +1.000Pd+2 +2.000Cl- = PdCl2 - log_k 8.3000 - -gamma 0.00 0.00 - - +1.000Pd+2 +3.000Cl- = PdCl3- - log_k 10.9000 - - +1.000Pd+2 +4.000Cl- = PdCl4-2 - log_k 11.7000 - - +1.000Pd+2 +1.000NH3 = PdNH3+2 - log_k 9.6000 - - +1.000Pd+2 +2.000NH3 = Pd(NH3)2+2 - log_k 18.5000 - - +1.000Pd+2 +3.000NH3 = Pd(NH3)3+2 - log_k 26.0000 - - +1.000Pd+2 +4.000NH3 = Pd(NH3)4+2 - log_k 32.8000 - - +1.000Pd+2 -2.000H+ +2.000H2O = Pd(OH)2 - log_k -4.0000 - -gamma 0.00 0.00 - - +1.000Pd+2 -3.000H+ +3.000H2O = Pd(OH)3- - log_k -15.5000 - - +1.000Pd+2 +3.000Cl- +1.000H2O -1.000H+ = PdCl3OH-2 - log_k 2.5000 - - +1.000Pd+2 +2.000Cl- +2.000H2O -2.000H+ = PdCl2(OH)2-2 - log_k -7.0000 - -# Tn(II) RECOMMENDED DATA -######################################################## - - +1.000Tn+2 +1.000H2O -1.000H+ = TnOH+ - log_k -3.8000 - - +1.000Tn+2 +3.000H2O -3.000H+ = Tn(OH)3- - log_k -17.5000 - - +3.000Tn+2 +4.000H2O -4.000H+ = Tn3(OH)4+2 - log_k -5.6000 - - +1.000Tn+2 +1.000Cl- = TnCl+ - log_k 1.7000 - - +1.000Tn+2 +3.000Cl- = TnCl3- - log_k 2.1000 - - +1.000Tn+2 +1.000F- = TnF+ - log_k 5.0000 - - +1.000Tn+2 +2.000H2O -2.000H+ = Tn(OH)2 - log_k -7.7000 - -gamma 0.00 0.00 - - +1.000Tn+2 +1.000SO4-2 = TnSO4 - log_k 2.6000 - -gamma 0.00 0.00 - - +1.000Tn+2 +1.000H2O +1.000Cl- -1.000H+ = TnOHCl - log_k -3.1000 - -gamma 0.00 0.00 - - +1.000Tn+2 +2.000Cl- = TnCl2 - log_k 2.3600 - -gamma 0.00 0.00 - -# Sn(IV) RECOMMENDED DATA -############################ - - +1.000Sn(OH)4 +1.000H2O -1.000H+ = Sn(OH)5- - log_k -8.0000 - - +1.000Sn(OH)4 +2.000H2O -2.000H+ = Sn(OH)6-2 - log_k -18.4000 - -# Ra(II) RECOMMENDED DATA -############################ - - +1.000Ra+2 +1.000OH- = RaOH+ - log_k 0.5000 - - +1.000Ra+2 +1.000Cl- = RaCl+ - log_k -0.1000 - - +1.000Ra+2 +1.000CO3-2 = RaCO3 - log_k 2.5000 - -gamma 0.00 0.00 - - +1.000Ra+2 +1.000SO4-2 = RaSO4 - log_k 2.7500 - -gamma 0.00 0.00 - -# Eu(III) RECOMMENDED DATA -############################ - - +1.000Eu+3 +1.000H2O -1.000H+ = EuOH+2 - log_k -7.6400 - - +1.000Eu+3 +2.000H2O -2.000H+ = Eu(OH)2+ - log_k -15.1000 - - +1.000Eu+3 +3.000H2O -3.000H+ = Eu(OH)3 - log_k -23.7000 - -gamma 0.00 0.00 - - +1.000Eu+3 +4.000H2O -4.000H+ = Eu(OH)4- - log_k -36.2000 - - +1.000Eu+3 +1.000CO3-2 = EuCO3+ - log_k 8.1000 - - +1.000Eu+3 +2.000CO3-2 = Eu(CO3)2- - log_k 12.1000 - - +1.000Eu+3 +1.000SO4-2 = EuSO4+ - log_k 3.9500 - - +1.000Eu+3 +2.000SO4-2 = Eu(SO4)2- - log_k 5.7000 - - +1.000Eu+3 +1.000F- = EuF+2 - log_k 3.8000 - - +1.000Eu+3 +2.000F- = EuF2+ - log_k 6.5000 - - +1.000Eu+3 +1.000Cl- = EuCl+2 - log_k 1.1000 - - +1.000Eu+3 +2.000Cl- = EuCl2+ - log_k 1.5000 - - +1.000Eu+3 +1.000SiO(OH)3- = EuSiO(OH)3+2 - log_k 8.1000 - -# Th(IV) RECOMMENDED DATA -############################ - - +1.000Th+4 +1.000H2O -1.000H+ = ThOH+3 - log_k -2.5000 - - +1.000Th+4 +4.000H2O -4.000H+ = Th(OH)4 - log_k -17.4000 - -gamma 0.00 0.00 - - +1.000Th+4 +1.000F- = ThF+3 - log_k 8.8700 - - +1.000Th+4 +2.000F- = ThF2+2 - log_k 15.6300 - - +1.000Th+4 +3.000F- = ThF3+ - log_k 20.6700 - - +1.000Th+4 +4.000F- = ThF4 - log_k 25.5800 - -gamma 0.00 0.00 - - +1.000Th+4 +5.000CO3-2 = Th(CO3)5-6 - log_k 31.0000 - - +1.000Th+4 +2.000SO4-2 = Th(SO4)2 - log_k 9.6900 - -gamma 0.00 0.00 - - +1.000Th+4 +3.000SO4-2 = Th(SO4)3-2 - log_k 10.7480 - - +1.000Th+4 +2.000H2O -2.000H+ = Th(OH)2+2 - log_k -6.2000 - - +2.000Th+4 +2.000H2O -2.000H+ = Th2(OH)2+6 - log_k -5.9000 - - +2.000Th+4 +3.000H2O -3.000H+ = Th2(OH)3+5 - log_k -6.8000 - - +4.000Th+4 +8.000H2O -8.000H+ = Th4(OH)8+8 - log_k -20.4000 - - +4.000Th+4 +12.000H2O -12.000H+ = Th4(OH)12+4 - log_k -26.6000 - - +6.000Th+4 +14.000H2O -14.000H+ = Th6(OH)14+10 - log_k -36.8000 - - +6.000Th+4 +15.000H2O -15.000H+ = Th6(OH)15+9 - log_k -36.8000 - - +1.000Th+4 +1.000Cl- = ThCl+3 - log_k 1.7000 - - +1.000Th+4 +1.000IO3- = ThIO3+3 - log_k 4.1400 - - +1.000Th+4 +2.000IO3- = Th(IO3)2+2 - log_k 6.9700 - - +1.000Th+4 +3.000IO3- = Th(IO3)3+ - log_k 9.8700 - - +1.000Th+4 +1.000SO4-2 = ThSO4+2 - log_k 6.1700 - - +1.000Th+4 +1.000NO3- = ThNO3+3 - log_k 1.3000 - - +1.000Th+4 +2.000NO3- = Th(NO3)2+2 - log_k 2.3000 - - +1.000Th+4 +1.000H3PO4 -1.000H+ = ThH2PO4+3 - log_k 3.4500 - - +1.000Th+4 +1.000H3PO4 = ThH3PO4+4 - log_k 1.8900 - - +1.000Th+4 +2.000H3PO4 -2.000H+ = Th(H2PO4)2+2 - log_k 6.2000 - - +1.000Th+4 +2.000H3PO4 -1.000H+ = Th(H3PO4)(H2PO4)+3 - log_k 5.4200 - - +1.000Th+4 +1.000OH- +4.000CO3-2 = ThOH(CO3)4-5 - log_k 35.6000 - - +1.000Th+4 +2.000OH- +2.000CO3-2 = Th(OH)2(CO3)2-2 - log_k 36.8000 - - +1.000Th+4 +4.000OH- +1.000CO3-2 = Th(OH)4CO3-2 - log_k 40.4000 - - +1.000Th+4 +1.000SCN- = ThSCN+3 - log_k 2.0000 - - +1.000Th+4 +2.000SCN- = Th(SCN)2+2 - log_k 3.4000 - - +4.000Ca+2 +1.000Th+4 +8.000H2O -8.000H+ = Ca4Th(OH)8+4 - log_k -62.4000 - -# Th(IV) SUPPLEMENTAL DATA -# ========================== - - +1.000Th+4 +6.000F- = ThF6-2 - log_k 29.2300 - - +1.000Th+4 +2.000OH- +1.000CO3-2 = Th(OH)2CO3 - log_k 30.5000 - -gamma 0.00 0.00 - - +1.000Th+4 +3.000OH- +1.000CO3-2 = Th(OH)3CO3- - log_k 38.3000 - - +1.000Th+4 +3.000Si(OH)4 +3.000H2O -6.000H+ = Th(OH)3(SiO(OH)3)3-2 - log_k -27.8000 - -# U(IV) RECOMMENDED DATA -############################ - - +1.000U+4 +1.000H2O -1.000H+ = UOH+3 - log_k -0.5400 - -dw 7.66e-10 # assumption: analogous to UO2OH+, Kerisit & Liu (2010) - - +1.000U+4 +4.000H2O -4.000H+ = U(OH)4 - log_k -10.0000 - -gamma 0.00 0.00 - -dw 7.66e-10 # assumption: analogous to UO2OH+, Kerisit & Liu (2010) - - +1.000U+4 +1.000F- = UF+3 - log_k 9.4200 - - +1.000U+4 +2.000F- = UF2+2 - log_k 16.5600 - - +1.000U+4 +3.000F- = UF3+ - log_k 21.8900 - - +1.000U+4 +4.000F- = UF4 - log_k 26.3400 - -gamma 0.00 0.00 - - +1.000U+4 +5.000F- = UF5- - log_k 27.7300 - - +1.000U+4 +6.000F- = UF6-2 - log_k 29.8000 - - +1.000U+4 +1.000Cl- = UCl+3 - log_k 1.7200 - - +1.000U+4 +1.000SO4-2 = USO4+2 - log_k 6.5800 - -dw 7.66e-10 # assumption: analogous to UO2OH+, Kerisit & Liu (2010) - - +1.000U+4 +2.000SO4-2 = U(SO4)2 - log_k 10.5100 - -gamma 0.00 0.00 - -dw 7.66e-10 # assumption: analogous to UO2OH+, Kerisit & Liu (2010) - - +1.000U+4 +1.000NO3- = UNO3+3 - log_k 1.4700 - - +1.000U+4 +2.000NO3- = U(NO3)2+2 - log_k 2.3000 - - +1.000U+4 +4.000CO3-2 = U(CO3)4-4 - log_k 35.2200 - -dw 7.66e-10 # assumption: analogous to UO2OH+, Kerisit & Liu (2010) - - +1.000U+4 +5.000CO3-2 = U(CO3)5-6 - log_k 34.000 -# Original value 34.1 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - -dw 7.66e-10 # assumption: analogous to UO2OH+, Kerisit & Liu (2010) - - +1.000U+4 +1.000I- = UI+3 - log_k 1.2500 - - +1.000U+4 +1.000SCN- = USCN+3 - log_k 2.9700 - - +1.000U+4 +2.000SCN- = U(SCN)2+2 - log_k 4.2600 - -# U(IV) SUPPLEMENTAL DATA -# ========================== - - +1.000U+4 +2.000H2O -2.000H+ = U(OH)2+2 - log_k -1.9000 -# Original value -1.1 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - -dw 7.66e-10 # assumption: analogous to UO2OH+, Kerisit & Liu (2010) - - +1.000U+4 +3.000H2O -3.000H+ = U(OH)3+ - log_k -5.2000 -# Original value -4.7 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - -dw 7.66e-10 # assumption: analogous to UO2OH+, Kerisit & Liu (2010) - - +1.000U+4 +1.000CO3-2 +3.000H2O -3.000H+ = UCO3(OH)3- - log_k 4.0000 - -dw 7.66e-10 # assumption: analogous to UO2OH+, Kerisit & Liu (2010) - -# U(V) RECOMMENDED DATA -############################ - - +1.000UO2+ +3.000CO3-2 = UO2(CO3)3-5 - log_k 6.9500 - -dw 7.66e-10 # assumption: analogous to UO2OH+, Kerisit & Liu (2010) - -# U(VI) RECOMMENDED DATA -############################ - - +1.000UO2+2 +1.000H2O -1.000H+ = UO2OH+ - log_k -5.2500 - -dw 7.66e-10 # assumption: analogous to UO2+2, Liu et al., 2011 - - +1.000UO2+2 +2.000H2O -2.000H+ = UO2(OH)2 - log_k -12.1500 - -gamma 0.00 0.00 - -dw 7.66e-10 # assumption: analogous to UO2+2, Liu et al., 2011 - - +1.000UO2+2 +3.000H2O -3.000H+ = UO2(OH)3- - log_k -20.25 - -dw 7.66e-10 # assumption: analogous to UO2+2, Liu et al., 2011 - - +1.000UO2+2 +4.000H2O -4.000H+ = UO2(OH)4-2 - log_k -32.4 - -dw 7.66e-10 # assumption: analogous to UO2+2, Liu et al., 2011 - - +2.000UO2+2 +1.000H2O -1.000H+ = (UO2)2OH+3 - log_k -2.7000 - -dw 7.66e-10 # assumption: analogous to UO2+2, Liu et al., 2011 - - +2.000UO2+2 +2.000H2O -2.000H+ = (UO2)2(OH)2+2 - log_k -5.6200 - -dw 7.66e-10 # assumption: analogous to UO2+2, Liu et al., 2011 - - +3.000UO2+2 +4.000H2O -4.000H+ = (UO2)3(OH)4+2 - log_k -11.9000 - -dw 7.66e-10 # assumption: analogous to UO2+2, Liu et al., 2011 - - +3.000UO2+2 +5.000H2O -5.000H+ = (UO2)3(OH)5+ - log_k -15.5500 - -dw 7.66e-10 # assumption: analogous to UO2+2, Liu et al., 2011 - - +3.000UO2+2 +7.000H2O -7.000H+ = (UO2)3(OH)7- - log_k -32.2000 - -dw 7.66e-10 # assumption: analogous to UO2+2, Liu et al., 2011 - - +4.000UO2+2 +7.000H2O -7.000H+ = (UO2)4(OH)7+ - log_k -21.9000 - -dw 7.66e-10 # assumption: analogous to UO2+2, Liu et al., 2011 - - +1.000UO2+2 +1.000F- = UO2F+ - log_k 5.1600 - - +1.000UO2+2 +2.000F- = UO2F2 - log_k 8.8300 - -gamma 0.00 0.00 - - +1.000UO2+2 +3.000F- = UO2F3- - log_k 10.9000 - - +1.000UO2+2 +4.000F- = UO2F4-2 - log_k 11.8400 - - +1.000UO2+2 +1.000Cl- = UO2Cl+ - log_k 0.1700 - - +1.000UO2+2 +2.000Cl- = UO2Cl2 - log_k -1.1000 - -gamma 0.00 0.00 - -dw 7.66e-10 # assumption: analogous to UO2+2, Liu et al., 2011 - - +1.000UO2+2 +1.000SO4-2 = UO2SO4 - log_k 3.1500 - -gamma 0.00 0.00 - -dw 7.66e-10 # assumption: analogous to UO2+2, Liu et al., 2011 - - +1.000UO2+2 +2.000SO4-2 = UO2(SO4)2-2 - log_k 4.1400 - -dw 7.66e-10 # assumption: analogous to UO2+2, Liu et al., 2011 - - +1.000UO2+2 +1.000NO3- = UO2NO3+ - log_k 0.3000 - - +1.000UO2+2 +1.000PO4-3 = UO2PO4- - log_k 11.01 -# Original value 13.23 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - - +1.000UO2+2 +1.000HPO4-2 = UO2HPO4 - log_k 7.2400 - -gamma 0.00 0.00 - -dw 7.66e-10 # assumption: analogous to UO2+2, Liu et al., 2011 - - +1.000UO2+2 +1.000H3PO4 -1.000H+ = UO2H2PO4+ - log_k 1.1200 - -dw 7.66e-10 # assumption: analogous to UO2+2, Liu et al., 2011 - - +1.000UO2+2 +1.000H3PO4 = UO2H3PO4+2 - log_k 0.7600 - -dw 7.66e-10 # assumption: analogous to UO2+2, Liu et al., 2011 - - +1.000UO2+2 +2.000H3PO4 -2.000H+ = UO2(H2PO4)2 - log_k 0.6400 - -gamma 0.00 0.00 - -dw 7.66e-10 # assumption: analogous to UO2+2, Liu et al., 2011 - - +1.000UO2+2 +1.000CO3-2 = UO2CO3 - log_k 9.9400 - -gamma 0.00 0.00 - -dw 6.67e-10 # Kerisit & Liu (2010) - - +1.000UO2+2 +2.000CO3-2 = UO2(CO3)2-2 - log_k 16.6100 - -dw 5.52e-10 # Kerisit & Liu (2010) - - +1.000UO2+2 +3.000CO3-2 = UO2(CO3)3-4 - log_k 21.8400 - -dw 5.566e-10 # Kerisit & Liu (2010) - - +3.000UO2+2 +6.000CO3-2 = (UO2)3(CO3)6-6 - log_k 54.00 - -dw 5.566e-10 # assumption: analogous to UO2(CO3)2-2, Kerisit & Liu (2010) - - +2.000UO2+2 +3.000H2O -3.000H+ +1.000CO3-2 = (UO2)2CO3(OH)3- - log_k -0.855 - -dw 5.566e-10 # assumption: analogous to UO2(CO3)2-2, Kerisit & Liu (2010) - - +1.000UO2+2 +2.000H3PO4 -1.000H+ = UO2H2PO4H3PO4+ - log_k 1.6500 - -dw 5.566e-10 # assumption: analogous to UO2(CO3)2-2, Kerisit & Liu (2010) - - +3.000UO2+2 +1.000CO3-2 +3.000H2O -3.000H+ = (UO2)3O(OH)2HCO3+ - log_k 0.655 - -dw 5.566e-10 # assumption: analogous to UO2(CO3)2-2, Kerisit & Liu (2010) - - +11.000UO2+2 + 6.000CO3-2 + 12H2O - 12H+ = (UO2)11(CO3)6(OH)12-2 - log_k 36.42 - -+1.000UO2+2 +1.000IO3- = UO2IO3+ - log_k 2.0000 - - +1.000UO2+2 +2.000IO3- = UO2(IO3)2 - log_k 3.5900 - -gamma 0.00 0.00 - - +1.000UO2+2 +3.000SO4-2 = UO2(SO4)3-4 - log_k 3.0200 - -dw 5.566e-10 # assumption: analogous to UO2(CO3)2-2, Kerisit & Liu (2010) - - +1.000UO2+2 +1.000HAsO4-2 = UO2HAsO4 - log_k 7.1600 - -gamma 0.00 0.00 - - +1.000UO2+2 +1.000H3AsO4 -1.000H+ = UO2H2AsO4+ - log_k 1.3400 - - +1.000UO2+2 +2.000H3AsO4 -2.000H+ = UO2(H2AsO4)2 - log_k 0.2900 - -gamma 0.00 0.00 - - +1.000UO2+2 +1.000CO3-2 +1.000F- = UO2CO3F- - log_k 13.7500 - - +1.000UO2+2 +1.000CO3-2 +2.000F- = UO2CO3F2-2 - log_k 15.5700 - - +1.000UO2+2 +1.000CO3-2 +3.000F- = UO2CO3F3-3 - log_k 16.3800 - -+1.000UO2+2 +1.000Si(OH)4 = UO2SiO(OH)3+ + H+ - log_k -1.88 -# Original value 7.8 (= -1.84) was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - - +1.000UO2+2 +1.000SCN- = UO2SCN+ - log_k 1.4000 - - +1.000UO2+2 +2.000SCN- = UO2(SCN)2 - log_k 1.2400 - -gamma 0.00 0.00 - - +1.000UO2+2 +3.000SCN- = UO2(SCN)3- - log_k 2.1000 - -# U(VI) SUPPLEMENTAL DATA -# ========================== - - +1.000Mg+2 +1.000UO2+2 +3.000CO3-2 = MgUO2(CO3)3-2 - log_k 26.2 -# Original value 26.11 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - -dw 5.06e-10 # Kerisit & Liu (2010) - -+2.000Mg+2 +1.000UO2+2 +3.000CO3-2 = Mg2UO2(CO3)3 - log_k 27.1 -# This value was added from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - -dw 4.6e-10 # Kerisit & Liu (2010) analog to Ca2UO2(CO3)3 - - +1.000Ca+2 +1.000UO2+2 +3.000CO3-2 = CaUO2(CO3)3-2 - log_k 27.0 -# Original value 27.18 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - -dw 5.06e-10 # Kerisit & Liu (2010) - - +2.000Ca+2 +1.000UO2+2 +3.000CO3-2 = Ca2UO2(CO3)3 - log_k 30.8 -# Original value 29.22 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - -dw 4.6e-10 # Kerisit & Liu (2010) - - +1.000Sr+2 +1.000UO2+2 +3.000CO3-2 = SrUO2(CO3)3-2 - log_k 25.9 -# Original value 26.86 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - -dw 4.83e-10 # Kerisit & Liu (2010) - - +2.000Sr+2 +1.000UO2+2 +3.000CO3-2 = Sr2UO2(CO3)3 - log_k 29.7 -# This value was added from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - -dw 4.6e-10 # Kerisit & Liu (2010) analog to Ca2UO2(CO3)3 - - +1.000SeO4-2 +1.000UO2+2 = UO2SeO4 - log_k 2.93 -# This value was added from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - - +2.000SeO4-2 +1.000UO2+2 = UO2(SeO4)2-2 - log_k 4.03 -# This value was added from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - - +1.000Ba+2 +1.000UO2+2 +3.000CO3-2 = BaUO2(CO3)3-2 - log_k 26.6800 - - +2.000Ba+2 +1.000UO2+2 +3.000CO3-2 = Ba2UO2(CO3)3 - log_k 29.7500 - -gamma 0.00 0.00 - -# Np(III) RECOMMENDED DATA -############################ - - +1.000Np+3 +1.000H2O -1.000H+ = NpOH+2 - log_k -6.8000 - -# Np(III) SUPPLEMENTAL DATA -# ========================== - -+1.000Np+3 +2.000H2O -2.000H+ = Np(OH)2+ - log_k -14.7000 - - +1.000Np+3 +3.000H2O -3.000H+ = Np(OH)3 - log_k -25.8000 - -gamma 0.00 0.00 - - +1.000Np+3 +1.000F- = NpF+2 - log_k 3.4000 - - +1.000Np+3 +2.000F- = NpF2+ - log_k 5.8000 - - +1.000Np+3 +1.000Cl- = NpCl+2 - log_k 0.2400 - - +1.000Np+3 +2.000Cl- = NpCl2+ - log_k -0.7400 - - +1.000Np+3 +1.000SO4-2 = NpSO4+ - log_k 3.3000 - - +1.000Np+3 +2.000SO4-2 = Np(SO4)2- - log_k 3.7000 - - +1.000Np+3 +1.000CO3-2 = NpCO3+ - log_k 8.0000 - - +1.000Np+3 +2.000CO3-2 = Np(CO3)2- - log_k 12.9000 - - +1.000Np+3 +3.000CO3-2 = Np(CO3)3-3 - log_k 15.0000 - - +1.000Np+3 +1.000SiO(OH)3- = NpSiO(OH)3+2 - log_k 8.1000 - -# Np(IV) RECOMMENDED DATA -############################ - - +1.000Np+4 +1.000H2O -1.000H+ = NpOH+3 - log_k 0.5500 - - +1.000Np+4 +4.000H2O -4.000H+ = Np(OH)4 - log_k -8.3000 - -gamma 0.00 0.00 - - +1.000Np+4 +1.000F- = NpF+3 - log_k 8.9600 - - +1.000Np+4 +2.000F- = NpF2+2 - log_k 15.7000 - - +1.000Np+4 +1.000Cl- = NpCl+3 - log_k 1.5000 - - +1.000Np+4 +1.000SO4-2 = NpSO4+2 - log_k 6.8500 - - +1.000Np+4 +2.000SO4-2 = Np(SO4)2 - log_k 11.0500 - -gamma 0.00 0.00 - - +1.000Np+4 +1.000NO3- = NpNO3+3 - log_k 1.9000 - - +1.000Np+4 +4.000CO3-2 = Np(CO3)4-4 - log_k 38.9000 - - +1.000Np+4 +5.000CO3-2 = Np(CO3)5-6 - log_k 37.8000 - - +1.000Np+4 +2.000H2O -2.000H+ = Np(OH)2+2 - log_k 0.3500 - - +1.000Np+4 +1.000I- = NpI+3 - log_k 1.5000 - - +1.000Np+4 +1.000SCN- = NpSCN+3 - log_k 3.0000 - - +1.000Np+4 +2.000SCN- = Np(SCN)2+2 - log_k 4.1000 - - +1.000Np+4 +3.000SCN- = Np(SCN)3+ - log_k 4.8000 - -# Np(IV) SUPPLEMENTAL DATA -# ========================== - - +1.000Np+4 +3.000H2O -3.000H+ = Np(OH)3+ - log_k -2.8000 - - +1.000Np+4 +1.000CO3-2 +3.000H2O -3.000H+ = NpCO3(OH)3- - log_k 2.0000 - - +1.000Np+4 +1.000SiO(OH)3- = NpSiO(OH)3+3 - log_k 11.2000 - -# Np(V) RECOMMENDED DATA -############################ - - +1.000NpO2+ +1.000H2O -1.000H+ = NpO2(OH) - log_k -11.3000 - -gamma 0.00 0.00 - - +1.000NpO2+ +2.000H2O -2.000H+ = NpO2(OH)2- - log_k -23.6000 - - +1.000NpO2+ +1.000F- = NpO2F - log_k 1.2000 - -gamma 0.00 0.00 - - +1.000NpO2+ +1.000SO4-2 = NpO2SO4- - log_k 1.3 -# Original value 0.44 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - - +1.000NpO2+ +1.000HPO4-2 = NpO2HPO4- - log_k 2.9500 - - +1.000NpO2+ +1.000CO3-2 = NpO2CO3- - log_k 4.9600 - - +1.000NpO2+ +2.000CO3-2 = NpO2(CO3)2-3 - log_k 6.5300 - - +1.000NpO2+ +3.000CO3-2 = NpO2(CO3)3-5 - log_k 5.5000 - - +1.000NpO2+ +2.000CO3-2 +1.000H2O -1.000H+ = NpO2(CO3)2OH-4 - log_k -5.3000 - - +1.000NpO2+ +1.000IO3- = NpO2IO3 - log_k 0.5000 - -gamma 0.00 0.00 - -# Np(V) SUPPLEMENTAL DATA -# ========================== - - +1.000NpO2+ +1.000SiO(OH)3- = NpO2SiO(OH)3 - log_k 7.0000 - -gamma 0.00 0.00 - - +1.000NpO2+ +1.000SCN- = NpO2SCN - log_k 0.0800 - -gamma 0.00 0.00 - -+1.000NpO2+ +1.000Ca+2 +2.000H2O = Ca(NpO2(OH)2)+ +2.000H+ - log_k -20.6 -# New species was added from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - -+1.000NpO2+ +3.000Ca+2 +5.000H2O = Ca3(NpO2(OH)5)+2 +5.000H+ - log_k -54.8 -# New species was added from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - - -# Np(VI) RECOMMENDED DATA -############################ - - +1.000NpO2+2 +1.000H2O -1.000H+ = NpO2OH+ - log_k -5.1000 - - +2.000NpO2+2 +2.000H2O -2.000H+ = (NpO2)2(OH)2+2 - log_k -6.2700 - - +3.000NpO2+2 +5.000H2O -5.000H+ = (NpO2)3(OH)5+ - log_k -17.1200 - - +1.000NpO2+2 +1.000F- = NpO2F+ - log_k 4.5700 - - +1.000NpO2+2 +2.000F- = NpO2F2 - log_k 7.6000 - -gamma 0.00 0.00 - - +1.000NpO2+2 +1.000Cl- = NpO2Cl+ - log_k 0.4000 - - +1.000NpO2+2 +1.000SO4-2 = NpO2SO4 - log_k 3.2800 - -gamma 0.00 0.00 - - +1.000NpO2+2 +2.000SO4-2 = NpO2(SO4)2-2 - log_k 4.7000 - - +1.000NpO2+2 +1.000CO3-2 = NpO2CO3 - log_k 9.3200 - -gamma 0.00 0.00 - - +1.000NpO2+2 +2.000CO3-2 = NpO2(CO3)2-2 - log_k 16.5200 - - +1.000NpO2+2 +3.000CO3-2 = NpO2(CO3)3-4 - log_k 19.3700 - - +3.000NpO2+2 +6.000CO3-2 = (NpO2)3(CO3)6-6 - log_k 49.8400 - - +2.000NpO2+2 +1.000CO3-2 +3.000H2O -3.000H+ = (NpO2)2CO3(OH)3- - log_k -2.8700 - - +1.000NpO2+2 +1.000HPO4-2 = NpO2HPO4 - log_k 6.2000 - -gamma 0.00 0.00 - - +1.000NpO2+2 +1.000H2PO4- = NpO2H2PO4+ - log_k 3.3200 - - +1.000NpO2+2 +2.000HPO4-2 = NpO2(HPO4)2-2 - log_k 9.5000 - - +1.000NpO2+2 +1.000IO3- = NpO2IO3+ - log_k 1.2000 - -# Np(VI) SUPPLEMENTAL DATA -# ========================== - - +1.000NpO2+2 +3.000H2O -3.000H+ = NpO2(OH)3- - log_k -20.0000 - - +1.000NpO2+2 +4.000H2O -4.000H+ = NpO2(OH)4-2 - log_k -32.0000 - - +1.000NpO2+2 +1.000SiO(OH)3- = NpO2SiO(OH)3+ - log_k 7.2000 - - +1.000NpO2+2 +1.000SiO2(OH)2-2 = NpO2SiO2(OH)2 - log_k 16.5000 - -gamma 0.00 0.00 - -# Pu(III) RECOMMENDED DATA -############################ - - +1.000Pu+3 +1.000H2O -1.000H+ = PuOH+2 - log_k -6.9000 - - +1.000Pu+3 +1.000SO4-2 = PuSO4+ - log_k 3.9000 - - +1.000Pu+3 +2.000SO4-2 = Pu(SO4)2- - log_k 5.7000 - - +1.000Pu+3 +1.000SCN- = PuSCN+2 - log_k 1.3000 - -# Pu(III) SUPPLEMENTAL DATA -# ========================== - - +1.000Pu+3 +2.000H2O -2.000H+ = Pu(OH)2+ - log_k -14.8000 - - +1.000Pu+3 +3.000H2O -3.000H+ = Pu(OH)3 - log_k -25.9000 - -gamma 0.00 0.00 - - +1.000Pu+3 +1.000F- = PuF+2 - log_k 3.4000 - - +1.000Pu+3 +2.000F- = PuF2+ - log_k 5.8000 - - +1.000Pu+3 +1.000Cl- = PuCl+2 - log_k 1.2000 - - +1.000Pu+3 +1.000CO3-2 = PuCO3+ - log_k 8.0000 - - +1.000Pu+3 +2.000CO3-2 = Pu(CO3)2- - log_k 12.9000 - - +1.000Pu+3 +3.000CO3-2 = Pu(CO3)3-3 - log_k 15.0000 - - +1.000Pu+3 +1.000SiO(OH)3- = PuSiO(OH)3+2 - log_k 8.1000 - -# Pu(IV) RECOMMENDED DATA -############################ - - +1.000Pu+4 +1.000H2O -1.000H+ = PuOH+3 - log_k 0.0000 - - +1.000Pu+4 +4.000H2O -4.000H+ = Pu(OH)4 - log_k -9.3000 - -gamma 0.00 0.00 - - +1.000Pu+4 +1.000F- = PuF+3 - log_k 8.8400 - - +1.000Pu+4 +2.000F- = PuF2+2 - log_k 15.7000 - - +1.000Pu+4 +1.000Cl- = PuCl+3 - log_k 1.8000 - - +1.000Pu+4 +1.000SO4-2 = PuSO4+2 - log_k 6.8900 - - +1.000Pu+4 +2.000SO4-2 = Pu(SO4)2 - log_k 11.1400 - -gamma 0.00 0.00 - - +1.000Pu+4 +1.000NO3- = PuNO3+3 - log_k 1.9500 - - +1.000Pu+4 +1.000H3PO4 = PuH3PO4+4 - log_k 2.4000 - - +1.000Pu+4 +4.000CO3-2 = Pu(CO3)4-4 - log_k 37.0000 - - +1.000Pu+4 +5.000CO3-2 = Pu(CO3)5-6 - log_k 35.6500 - - +1.000Pu+4 +2.000H2O -2.000H+ = Pu(OH)2+2 - log_k -1.2000 - - +1.000Pu+4 +3.000H2O -3.000H+ = Pu(OH)3+ - log_k -3.1000 - - -# Pu(IV) SUPPLEMENTAL DATA -# ========================== - - +1.000Pu+4 +1.000SiO(OH)3- = PuSiO(OH)3+3 - log_k 11.8000 - - +4.000Ca+2 +1.000Pu+4 +8.000H2O -8.000H+ = Ca4Pu(OH)8+4 - log_k -55.7000 - - +1.000Pu+4 +1.000CO3-2 +3.000H2O -3.000H+ = PuCO3(OH)3- - log_k 6.0000 - -# Pu(V) RECOMMENDED DATA -############################ - - +1.000PuO2+ +1.000H2O -1.000H+ = PuO2OH - log_k -9.7300 - -gamma 0.00 0.00 - - +1.000PuO2+ +1.000CO3-2 = PuO2CO3- - log_k 5.1200 - - +1.000PuO2+ +3.000CO3-2 = PuO2(CO3)3-5 - log_k 5.0300 - -# Pu(VI) RECOMMENDED DATA -############################ - - +1.000PuO2+2 +1.000H2O -1.000H+ = PuO2OH+ - log_k -5.5000 - - +1.000PuO2+2 +2.000H2O -2.000H+ = PuO2(OH)2 - log_k -13.2000 - -gamma 0.00 0.00 - - +2.000PuO2+2 +2.000H2O -2.000H+ = (PuO2)2(OH)2+2 - log_k -7.5000 - - +1.000PuO2+2 +1.000F- = PuO2F+ - log_k 4.5600 - - +1.000PuO2+2 +2.000F- = PuO2F2 - log_k 7.2500 - -gamma 0.00 0.00 - - +1.000PuO2+2 +1.000Cl- = PuO2Cl+ - log_k 0.2300 - - +1.000PuO2+2 +2.000Cl- = PuO2Cl2 - log_k -1.1500 - -gamma 0.00 0.00 - - +1.000PuO2+2 +1.000SO4-2 = PuO2SO4 - log_k 3.3800 - -gamma 0.00 0.00 - - +1.000PuO2+2 +2.000SO4-2 = PuO2(SO4)2-2 - log_k 4.4000 - - +1.000PuO2+2 +1.000CO3-2 = PuO2CO3 - log_k 9.5000 - -gamma 0.00 0.00 - - +1.000PuO2+2 +2.000CO3-2 = PuO2(CO3)2-2 - log_k 14.7000 - - +1.000PuO2+2 +3.000CO3-2 = PuO2(CO3)3-4 - log_k 18.0000 - -# Pu(VI) SUPPLEMENTAL DATA -# ========================== - - +1.000PuO2+2 +1.000SiO(OH)3- = PuO2SiO(OH)3+ - log_k 6.0000 - - +1.000PuO2+2 +1.000SiO2(OH)2-2 = PuO2SiO2(OH)2 - log_k 12.6000 - -gamma 0.00 0.00 - -# RECOMMENDED DATA -# U(VI) -# Np(VI) Mixed -# Pu(VI) -############################ - - +2.000UO2+2 +1.000NpO2+2 +6.000CO3-2 = (UO2)2NpO2(CO3)6-6 - log_k 53.5900 - - +2.000UO2+2 +1.000PuO2+2 +6.000CO3-2 = (UO2)2PuO2(CO3)6-6 - log_k 52.7000 - -# Am(III) RECOMMENDED DATA -############################ - - +1.000Am+3 +1.000H2O -1.000H+ = AmOH+2 - log_k -7.2000 - - +1.000Am+3 +2.000H2O -2.000H+ = Am(OH)2+ - log_k -15.1000 - - +1.000Am+3 +3.000H2O -3.000H+ = Am(OH)3 - log_k -26.2000 - -gamma 0.00 0.00 - - +1.000Am+3 +1.000F- = AmF+2 - log_k 3.4000 - - +1.000Am+3 +2.000F- = AmF2+ - log_k 5.8000 - - +1.000Am+3 +1.000Cl- = AmCl+2 - log_k 0.2400 - - +1.000Am+3 +2.000Cl- = AmCl2+ - log_k -0.81 -# Original value -0.74 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - - +1.000Am+3 +1.000SO4-2 = AmSO4+ - log_k 3.5000 -# Original value 3.3 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - - +1.000Am+3 +2.000SO4-2 = Am(SO4)2- - log_k 5.000 -# Original value 3.7 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - - +1.000Am+3 +1.000NO3- = AmNO3+2 - log_k 1.2800 -# Original value 1.33 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - - +1.000Am+3 +2.000NO3- = Am(NO3)2+ - log_k 0.8800 -# This value was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - - +1.000Am+3 +1.000H2PO4- = AmH2PO4+2 - log_k 2.4600 -# Original value 3.00 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - - +1.000Am+3 +1.000CO3-2 = AmCO3+ - log_k 8.0000 - - +1.000Am+3 +2.000CO3-2 = Am(CO3)2- - log_k 12.9000 - - +1.000Am+3 +3.000CO3-2 = Am(CO3)3-3 - log_k 15.0000 - - +1.000Am+3 +1.000SiO(OH)3- = AmSiO(OH)3+2 - log_k 8.1300 -# Original value 8.1 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - - +1.000Am+3 +1.000HCO3- = AmHCO3+2 - log_k 3.1000 - - +1.000Am+3 +1.000SCN- = AmSCN+2 - log_k 1.3000 - -# Am(III) SUPPLEMENTAL DATA -# ========================== - - +1.000Ca+2 +1.000Am+3 +3.000H2O -3.000H+ = CaAm(OH)3+2 - log_k -26.3000 - - +2.000Ca+2 +1.000Am+3 +4.000H2O -4.000H+ = Ca2Am(OH)4+3 - log_k -37.2000 - - +3.000Ca+2 +1.000Am+3 +6.000H2O -6.000H+ = Ca3Am(OH)6+3 - log_k -60.7000 - -# Am(V) RECOMMENDED DATA -############################ - - +1.000AmO2+ +1.000H2O -1.000H+ = AmO2OH - log_k -11.3000 - -gamma 0.00 0.00 - - +1.000AmO2+ +2.000H2O -2.000H+ = AmO2(OH)2- - log_k -23.6000 - - +1.000AmO2+ +1.000CO3-2 = AmO2CO3- - log_k 5.1000 - - +1.000AmO2+ +2.000CO3-2 = AmO2(CO3)2-3 - log_k 6.7000 - - +1.000AmO2+ +3.000CO3-2 = AmO2(CO3)3-5 - log_k 5.1000 - -# Cm(III) RECOMMENDED DATA -############################ - - +1.000Cm+3 +1.000H2O -1.000H+ = CmOH+2 - log_k -7.2000 - - +1.000Cm+3 +2.000H2O -2.000H+ = Cm(OH)2+ - log_k -15.1000 - - +1.000Cm+3 +3.000H2O -3.000H+ = Cm(OH)3 - log_k -26.2000 - -gamma 0.00 0.00 - - +1.000Cm+3 +1.000F- = CmF+2 - log_k 3.4000 - - +1.000Cm+3 +2.000F- = CmF2+ - log_k 5.8000 - - +1.000Cm+3 +1.000Cl- = CmCl+2 - log_k 0.2400 - - +1.000Cm+3 +2.000Cl- = CmCl2+ - log_k -0.7400 - - +1.000Cm+3 +1.000SO4-2 = CmSO4+ - log_k 3.3000 - - +1.000Cm+3 +2.000SO4-2 = Cm(SO4)2- - log_k 3.7000 - - +1.000Cm+3 +1.000NO3- = CmNO3+2 - log_k 1.3300 - - +1.000Cm+3 +1.000H2PO4- = CmH2PO4+2 - log_k 3.0000 - - +1.000Cm+3 +1.000CO3-2 = CmCO3+ - log_k 8.0000 - - +1.000Cm+3 +2.000CO3-2 = Cm(CO3)2- - log_k 12.9000 - - +1.000Cm+3 +3.000CO3-2 = Cm(CO3)3-3 - log_k 15.0000 - - +1.000Cm+3 +1.000HCO3- = CmHCO3+2 - log_k 3.1000 - - +1.000Cm+3 +1.000SiO(OH)3- = CmSiO(OH)3+2 - log_k 8.1000 - - +1.000Cm+3 +1.000SCN- = CmSCN+2 - log_k 1.3000 - -# Cm(III) SUPPLEMENTAL DATA -# ========================== - - +1.000Ca+2 +1.000Cm+3 +3.000H2O -3.000H+ = CaCm(OH)3+2 - log_k -26.3000 - - +2.000Ca+2 +1.000Cm+3 +4.000H2O -4.000H+ = Ca2Cm(OH)4+3 - log_k -37.2000 - - +3.000Ca+2 +1.000Cm+3 +6.000H2O -6.000H+ = Ca3Cm(OH)6+3 - log_k -60.7000 - -################################################################################################################### - -# New implemented aqueous species - Updated values - -################################################################################################################### - -### Iron from NEA TDB, Vol. 13a ################################################################################## - - -+1.000Fe+2 = 1.000Fe+3 + e- - log_k -13.051 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013]; their Fe+2 + H+ = Fe+3 + 0.5H2(g) with logK -13.051 - -### Oxide/Hydroxide ############ - -+1.000Fe+2 + 1.000H2O = FeOH+ + H+ - log_k -9.1 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -+1.000Fe+3 + 1.000H2O = FeOH+2 + H+ - log_k -2.1500 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -+1.000Fe+3 + 2.000H2O = Fe(OH)2+ + 2H+ - log_k -4.8 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -+2.000Fe+3 + 2.000H2O = Fe2(OH)2+4 + 2H+ - log_k -2.82 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -### Carbonate ############ - -+1.000Fe+3 +3.000CO3-2 = Fe(CO3)3-3 - log_k 24.0 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -+1.000Fe+3 +1.000CO3-2 + H2O = Fe(OH)CO3 + H+ - log_k 10.7 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -+1.000Fe+2 +2.000HCO3- = Fe(CO3)2-2 + 2H+ - log_k -13.62 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013], converted from - # FeCO3(cr) + CO2(g) + H2O(l) = Fe(CO3)2-2 + 2H+ with logK -21.794 - -### Chloride ############ - -+1.000Fe+3 +1.000Cl- = FeCl+2 - log_k 1.52 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -+1.000Fe+3 +2.000Cl- = FeCl2+ - log_k 2.2 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -+1.000Fe+3 +3.000Cl- = FeCl3 - log_k 1.02 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -+1.000Fe+3 +4.000Cl- = FeCl4- - log_k -0.98 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -### Fluoride ############ - -+1.000Fe+2 +1.000F- = FeF+ - log_k 1.7 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -### Sulfate ############ - -+1.000Fe+2 +1.000SO4-2 = FeSO4 - log_k 2.44 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -+1.000Fe+3 +1.000SO4-2 = FeSO4+ - log_k 4.25 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -+1.000Fe+3 +2.000SO4-2 = Fe(SO4)2- - log_k 6.22 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -###################################################################################################################### - -PHASES - -# PMATCH MINERALS - -# Minerals RECOMMENDED DATA - -##### Original PSI/NAGRA TDB 12/07 ################################################################################# - -Anhydrite -CaSO4 = +1.000Ca+2 +1.000SO4-2 - log_k -4.3575 - -Aragonite -CaCO3 = +1.000Ca+2 -1.000H+ +1.000HCO3- - log_k 1.9928 - -As(cr) -As = +1.000HAsO4-2 +7.000H+ +5.000e- -4.000H2O - log_k -40.9892 - -Barite -BaSO4 = +1.000Ba+2 +1.000SO4-2 - log_k -9.9704 - -Brucite -Mg(OH)2 = +1.000Mg+2 +2.000H2O -2.000H+ - log_k 16.8400 - -Calcite -CaCO3 = +1.000Ca+2 -1.000H+ +1.000HCO3- - log_k 1.8490 - -MgCalcite_NT14 # for PW in OPA section at Mt. Russelin (borehole NT-14) -CaCO3 = +1.000Ca+2 -1.000H+ +1.000HCO3- - log_k 2.01672 # calculated by Marco to account for Mg incorporation in pure mineral - -Celestite -SrSO4 = +1.000Sr+2 +1.000SO4-2 - log_k -6.6319 - -Dolomite(dis) -CaMg(CO3)2 = +1.000Ca+2 +1.000Mg+2 -2.000H+ +2.000HCO3- - log_k 4.1180 - -Dolomite(ord) -CaMg(CO3)2 = +1.000Ca+2 +1.000Mg+2 -2.000H+ +2.000HCO3- - log_k 3.5680 - -#Fe(cr) -#Fe = +1.000Fe+2 +2.000e- -# log_k 13.8226 -# commented out, as we added Fe+3 data from NEA TDB Vol. 13a - -Fluorite -CaF2 = +1.000Ca+2 +2.000F- - log_k -10.5997 - -#Goethite -#FeOOH = +2.000H2O -3.000H+ +1.000Fe+3 -# log_k -1.0000 -# commented out, as we added Fe+3 data from NEA TDB Vol. 13a - -Graphite -C = +1.000HCO3- +5.000H+ +4.000e- -3.000H2O - log_k -21.8192 - -Gypsum -CaSO4:2H2O = +1.000Ca+2 +1.000SO4-2 +2.000H2O - log_k -4.5809 - -Hausmannite -MnMn2O4 = +3.000Mn+2 +4.000H2O -8.000H+ -2.000e- - log_k 61.0300 - -Manganite -MnOOH = +1.000Mn+2 +2.000H2O -3.000H+ -1.000e- - log_k 25.3400 - -#Melanterite -#FeSO4:7H2O = +1.000Fe+2 +1.000SO4-2 +7.000H2O -# log_k -2.2093 -# commented out, as we added Fe+3 data from NEA TDB Vol. 13a - -Mo(cr) -Mo = +1.000MoO4-2 +8.000H+ +6.000e- -4.000H2O - log_k 19.6670 -# bug: log_k entered manually - -Tugarinovite -MoO2 = +1.000MoO4-2 +4.000H+ +2.000e- -2.000H2O - log_k 29.9560 -# bug: log_k entered manually - -Molybdite -MoO3 = +1.000MoO4-2 +2.000H+ -1.000H2O - log_k 12.0550 -# bug: log_k entered manually - -Nb2O5(cr) -Nb2O5 = +2.000NbO3- +2.000H+ -1.000H2O - log_k 24.3410 -# bug: log_k entered manually - -NbO2(cr) -NbO2 = +1.000NbO3- +2.000H+ +1.000e- -1.000H2O - log_k 7.9780 -# bug: log_k entered manually - -Portlandite -Ca(OH)2 = +1.000Ca+2 +2.000H2O -2.000H+ - log_k 22.8000 - -Pyrochroite -Mn(OH)2 = +1.000Mn+2 +2.000H2O -2.000H+ - log_k 15.2000 - -Pyrolusite -MnO2 = +1.000Mn+2 +2.000H2O -4.000H+ -2.000e- - log_k 41.3800 - -Rhodochrosite -MnCO3 = +1.000Mn+2 +1.000HCO3- -1.000H+ - log_k -0.8011 - -Rhodochrosite(syn) -MnCO3 = +1.000Mn+2 +1.000HCO3- -1.000H+ - log_k -0.0611 - -#Siderite -#FeCO3 = +1.000Fe+2 +1.000HCO3- -1.000H+ -# log_k -0.5612 -# commented out, as we added Fe+3 data from NEA TDB Vol. 13a - -#FeCO3(pr) -#FeCO3 = +1.000Fe+2 +1.000HCO3- -1.000H+ -# log_k -0.1211 -# commented out, as we added Fe+3 data from NEA TDB Vol. 13a - -Strontianite -SrCO3 = +1.000Sr+2 -1.000H+ +1.000HCO3- - log_k 1.0583 - -Witherite -BaCO3 = +1.000Ba+2 -1.000H+ +1.000HCO3- - log_k 1.7672 - -#Hematite -#Fe2O3 = +3.000H2O -6.000H+ +2.000Fe+3 -# log_k 1.1200 -# commented out, as we added Fe+3 data from NEA TDB Vol. 13a - -Pyrite -FeS2 = +1.000Fe+2 +2.000HS- -2.000H+ -2.000e- - log_k -18.5000 -# commented out, as we added Fe+3 data from NEA TDB Vol. 13a - -#Troilite -#FeS = +1.000Fe+2 +1.000HS- -1.000H+ -# log_k -5.3100 -# commented out, as we added Fe+3 data from NEA TDB Vol. 13a - -Magnesite -MgCO3 = +1.000Mg+2 -1.000H+ +1.000HCO3- - log_k 2.0410 - -S(rhomb) -S = +1.000HS- -1.000H+ -2.000e- - log_k -2.1440 - -#Fe(OH)3(am) -#Fe(OH)3 = +3.000H2O -3.000H+ +1.000Fe+3 -# log_k 5.0000 -# commented out, as we added Fe+3 data from NEA TDB Vol. 13a - -#Fe(OH)3(mic) -#Fe(OH)3 = +3.000H2O -3.000H+ +1.000Fe+3 -# log_k 3.0000 -# commented out, as we added Fe+3 data from NEA TDB Vol. 13a - -#Magnetite -#FeFe2O4 = +1.000Fe+2 +4.000H2O -8.000H+ +2.000Fe+3 -# log_k 10.0200 -# commented out, as we added Fe+3 data from NEA TDB Vol. 13a - -#Gibbsite -#Al(OH)3 = +1.000Al+3 +3.000H2O -3.000H+ -# log_k 7.7559 -# commented out, as we added data for a generic and amorphous gibbsite - - -# Si(IV) RECOMMENDED DATA -############################ - -Quartz -SiO2 = +1.000Si(OH)4 -2.000H2O - log_k -3.7460 - -SiO2(am) -SiO2 = +1.000Si(OH)4 -2.000H2O - log_k -2.7140 - -Kaolinite -Al2Si2O5(OH)4 = +2.000Al+3 +2.000Si(OH)4 +1.000H2O -6.000H+ - log_k 7.4350 - -# Ni(II) RECOMMENDED DATA -############################ - -NiCO3(cr) -NiCO3 = +1.000Ni+2 +1.000CO3-2 - log_k -11.0000 - -Ni(OH)2(cr,beta) -Ni(OH)2 = +1.000Ni+2 +2.000H2O -2.000H+ - log_k 11.0200 - -NiO(cr) -NiO = +1.000Ni+2 +1.000H2O -2.000H+ - log_k 12.4800 - -NiCO3:5.5H2O(s) -NiCO3:5.5H2O = +1.000Ni+2 +1.000CO3-2 +5.500H2O - log_k -7.5300 - -Ni3(AsO4)2:8H2O(s) -Ni3(AsO4)2:8H2O = +3.000Ni+2 +2.000AsO4-3 +8.000H2O - log_k -28.1000 - -# Se(-II) SUPPLEMENTAL DATA -# ========================== - -MnSe(s) -MnSe = +1.000Mn+2 +1.000Se-2 - log_k -16.0000 - -# Se(IV) RECOMMENDED DATA -############################ - -Se(cr) -Se = +1.000SeO3-2 +6.000H+ +4.000e- -3.000H2O - log_k -61.1500 - -NiSeO3:2H2O(cr) -NiSeO3:2H2O = +1.000Ni+2 +1.000SeO3-2 +2.000H2O - log_k -5.8000 - -MnSeO3:2H2O(cr) -MnSeO3:2H2O = +1.000Mn+2 +1.000SeO3-2 +2.000H2O - log_k -7.6000 - -MgSeO3:6H2O(cr) -MgSeO3:6H2O = +1.000Mg+2 +1.000SeO3-2 +6.000H2O - log_k -5.8200 - -CaSeO3:H2O(cr) -CaSeO3:H2O = +1.000Ca+2 +1.000SeO3-2 +1.000H2O - log_k -6.4000 - -SrSeO3(cr) -SrSeO3 = +1.000Sr+2 +1.000SeO3-2 - log_k -6.3000 - -BaSeO3(cr) -BaSeO3 = +1.000Ba+2 +1.000SeO3-2 - log_k -6.5000 - -# Se(VI) RECOMMENDED DATA -############################ - -BaSeO4(cr) -BaSeO4 = +1.000Ba+2 +1.000SeO4-2 - log_k -7.5600 - -# Zr(IV) RECOMMENDED DATA -############################ - -Baddeleyite -ZrO2 = +1.000Zr+4 +2.000H2O -4.000H+ - log_k -7.0000 - -Zr(OH)4(am,fr) -Zr(OH)4 = +1.000Zr+4 +4.000H2O -4.000H+ - log_k -3.2400 - -# Zr(IV) SUPPLEMENTAL DATA -# ========================== - -Zr(HPO4)2:H2O(cr) -Zr(HPO4)2:H2O = +1.000Zr+4 +2.000H3PO4 +1.000H2O -4.000H+ - log_k -22.8000 - - -# Tc(IV) RECOMMENDED DATA -############################ - -TcO2:1.6H2O(s) -TcO2:1.6H2O = +1.000TcO(OH)2 +0.600H2O - log_k -8.4000 - -# Pd(II) RECOMMENDED DATA -############################ - -Pd(cr) -Pd = +1.000Pd+2 +2.000e- - log_k -30.8000 - -Pd(OH)2(s) -Pd(OH)2 = +1.000Pd+2 -2.000H+ +2.000H2O - log_k -3.3000 - -# Tn(II) RECOMMENDED DATA -############################ - -Tn(cr) -Tn = +1.00Tn+2 +2.000e- - log_k 4.6300 - -TnO(s) -TnO = +1.000Tn+2 +1.000H2O -2.000H+ - log_k 2.5000 - -TnS(pr) -TnS = +1.000Tn+2 +1.000HS- -1.000H+ - log_k -14.7000 - -# Sn(IV) RECOMMENDED DATA -############################ - -Cassiterite -SnO2 = +1.000Sn(OH)4 -2.000H2O - log_k -8.0000 - -SnO2(am) -SnO2 = +1.000Sn(OH)4 -2.000H2O - log_k -7.3000 - -CaSn(OH)6(s) -CaSn(OH)6 = +1.000Sn(OH)4 +2.000H2O +1.000Ca+2 -2.000H+ - log_k 8.7000 - -# Ra(II) RECOMMENDED DATA -############################ - -RaCO3(cr) -RaCO3 = +1.000Ra+2 +1.000CO3-2 - log_k -8.3000 - -RaSO4(cr) -RaSO4 = +1.000Ra+2 +1.000SO4-2 - log_k -10.2600 - -# Eu(III) RECOMMENDED DATA -############################ - -Eu(OH)3(cr) -Eu(OH)3 = +1.000Eu+3 +3.000H2O -3.000H+ - log_k 14.9000 - -Eu(OH)3(am) -Eu(OH)3 = +1.000Eu+3 +3.000H2O -3.000H+ - log_k 17.6000 - -Eu2(CO3)3(cr) -Eu2(CO3)3 = +2.000Eu+3 +3.000CO3-2 - log_k -35.0000 - - -EuOHCO3(cr) -EuOHCO3 = +1.000Eu+3 +1.000OH- +1.000CO3-2 - log_k -21.7000 - -EuF3(cr) -EuF3 = +1.000Eu+3 +3.000F- - log_k -17.4000 - -# Th(IV) RECOMMENDED DATA -############################ - -ThO2(am,hyd,fr) -ThO2 = +1.000Th+4 +2.000H2O -4.000H+ - log_k 9.3000 - -ThO2(am,hyd,ag) -ThO2 = +1.000Th+4 +2.000H2O -4.000H+ - log_k 8.5000 - -ThF4(cr,hyd) -ThF4 = +1.000Th+4 +4.000F- - log_k -31.8000 - -Na6Th(CO3)5:12H2O(cr) -Na6Th(CO3)5:12H2O = +6.000Na+ +1.000Th+4 +5.000CO3-2 +12.000H2O - log_k -42.2000 - -# Th(IV) SUPPLEMENTAL DATA -# ========================== - -Th3(PO4)4(s) -Th3(PO4)4 = +3.000Th+4 +4.000PO4-3 - log_k -112.0000 - -# U(IV) RECOMMENDED DATA -############################ - -UF4:2.5H2O(cr) -UF4:2.5H2O = +1.000U+4 +4.000F- +2.500H2O - log_k -30.1200 - -U(OH)2SO4(cr) -U(OH)2SO4 = +1.000U+4 +1.000SO4-2 +2.000H2O -2.000H+ - log_k -3.1700 - -UO2(am,hyd) -UO2 = +1.000U+4 +2.000H2O -4.000H+ - log_k 1.5000 - -# U(IV) SUPPLEMENTAL DATA -# ========================== - -USiO4(s) # Coffinit -USiO4 = +1.000U+4 +1.000Si(OH)4 -4.000H+ - log_k -1.5000 - -# U(VI) RECOMMENDED DATA - With Update from THEREDA database -#################################################################### - -### U(VI)-Oxides ############ - -Metaschoepite -UO3:2H2O = +1.000UO2+2 +3.000H2O -2.000H+ - log_k 5.35 -# Original value 5.96 was updated from THEREDA database [primary reference [ALT/YAL2017]) - -Becquerelite -CaU6O19:11H2O = +1.000Ca+2 +6.000UO2+2 +18.000H2O -14.000H+ - log_k 40.5000 - -Clarkeite -Na2U2O7:H2O = +2.000Na+ +2.000UO2+2 +4.000H2O -6.000H+ - log_k 24.4 -# This value was added from THEREDA database [primary reference [ALT/YAL2017]) - -K2U2O7:1.5H2O(cr) -K2U2O7:1.5H2O = +2.000K+ +2.000UO2+2 +4.500H2O -6.000H+ - log_k 24.0 -# This value was added from THEREDA database [primary reference [CEV/YAL2018]) - -K-Compreignacite -K2U6O19:11H2O = +2.000K+ +6.000UO2+2 +18.000H2O -14.000H+ - log_k 37.8 -# Original value 37.10 was updated from THEREDA database [primary reference [CEV/YAL2018]) - -Na-Compreignacite -Na2(UO2)6O4(OH)6:7H2O = 2.000Na+ + 6.000UO2+2 + 17.000H2O - 14.000H+ - log_k 39.4 -# This value was added from THEREDA database (primary reference [GOR/FEI2008]) - -CaU2O7:3H2O(cr) -CaU2O7:3H2O + 6.000H+ = 1.000Ca+2 +2.000UO2+2 +6.000H2O - log_k 23.4 -# This value was added from THEREDA database (primary reference [ALT/NEC2006]) - - -### U(VI)-Carbonates ########### - -Cejkaite -Na4UO2(CO3)3 = 4.000Na+ + 3.000CO3-2 + 1.000UO2+2 - log_k -27.18 -# This value was added from THEREDA database (primary reference [GUI/FAN2003]) - -Rutherfordine -UO2CO3 = +1.000UO2+2 +1.000CO3-2 - log_k -14.7600 - - -### U(VI)-Silicates ############ - -Boltwoodite -KUO2(SiO3OH):H2O = +1.000K+ +1.000UO2+2 +1.000Si(OH)4 +1.000H2O -3.000H+ - log_k 4.12 -# This value was added from THEREDA database (primary reference [SHV/MAZ2011]) - -Na-Boltwoodite -NaUO2(SiO3OH):H2O = +1.000Na+ +1.000UO2+2 +1.000Si(OH)4 +1.000H2O -3.000H+ - log_k 6.07 -# This value was added from THEREDA database (primary reference [SHV/MAZ2011]) - -Soddyite -(UO2)2SiO4:2H2O = +2.000UO2+2 +1.000Si(OH)4 +2.000H2O -4.000H+ - log_k 5.75 -# Original value 6.2 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - -Uranophane -Ca(UO2)2(SiO3OH)2:5H2O = +1.000Ca+2 +2.000UO2+2 +2.000Si(OH)4 +5.000H2O -6.000H+ - log_k 10.82 -# This value was added from THEREDA database (primary reference [SHV/MAZ2011]) - -Weeksite -K2(UO2)2(Si2O5)3:4H2O = +2.000K+ +2.000UO2+2 +6.000Si(OH)4 -6.000H+ -5.000H2O - log_k 16.91 -# This value was added from THEREDA database (primary reference [HEM1982]) - -Na-Weeksite -Na2(UO2)2(Si2O5)3:4H2O = +2.000Na+ +2.000UO2+2 +6.000Si(OH)4 -6.000H+ -5.000H2O - log_k 1.5 - -Sklodowskite -Mg(UO2)2(SiO3OH)2:6H2O = +1.000Mg+2 +2.000UO2+2 +2.000Si(OH)4 -6.000H+ +6.000H2O - log_k 14.48 -# This value was added from THEREDA database (primary reference [HEM1982]) - -Haiweeite -Ca(UO2)2(Si2O5)3:5H2O = +1.000Ca+2 +2.000UO2+2 +6.000Si(OH)4 -6.000H+ -4.000H2O - log_k -5.52 -# This value was added from THEREDA database (primary reference [HEM1982]) - -### U(VI)-Sulphates ############# - -UO2SO4:2.5H2O(cr) -UO2SO4:2.5H2O = +1.000UO2+2 +1.000SO4-2 +2.500H2O - log_k -1.589 -# Updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - -UO2SO4:3.0H2O(cr) -UO2SO4:3.0H2O = +1.000UO2+2 +1.000SO4-2 +3.000H2O - log_k -1.50 -# Updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - -UO2SO4:3.5H2O(cr) -UO2SO4:3.5H2O = +1.000UO2+2 +1.000SO4-2 +3.500H2O - log_k -1.585 -# Updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - -Zippeite -K3(UO2)4(SO4)2O3OH:3.3H2O = +3.000K+ + 4.000UO2+2 + 2.000SO4-2 + 7.300H2O -7H+ - log_k 4.14 -# This value was added from THEREDA database (primary reference [SHA/SZY2016]) - - -### U(VI)-Phosphate ########### - -Autunite -Ca(UO2)2(PO4)2:3H2O = 1.000Ca+2 +2.000UO2+2 +2.000PO4-3 +3.000H2O - log_k -48.36 -# This value was added from THEREDA database (primary reference [GOR/SHV2009]) - -Saaleite -Mg(UO2)2(PO4)2 = 1.000Mg+2 +2.000UO2+2 +2.000PO4-3 - log_k -46.32 -# This value was added from THEREDA database (primary reference [MUT/HIR1968]) - -Chernikovite -UO2HPO4:4H2O = +1.000UO2+2 +1.000H3PO4 +4.000H2O -2.000H+ - log_k -2.5000 - -(UO2)3(PO4)2:4H2O(cr) -(UO2)3(PO4)2:4H2O = +3.000UO2+2 +2.000H3PO4 +4.000H2O -6.000H+ - log_k -5.9600 - -(UO2)3(PO4)2:6H2O(cr) -(UO2)3(PO4)2:6H2O = +3.000UO2+2 +2.000PO4-3 +6.000H2O - log_k -49.91 -# This value was added from THEREDA database (primary reference [GUI/FAN2003]) - -UO2(H2PO4)2:3H2O(cr) -UO2(H2PO4)2:3H2O = +1.000UO2+2 +2.000H3PO4 +3.000H2O -2.000H+ - log_k -1.7 -# This value was added from THEREDA database (primary reference [GRE/FUG1992]) - - - -# Np(IV) RECOMMENDED DATA -############################ - -NpO2(am,hyd) -NpO2 = +1.000Np+4 +2.000H2O -4.000H+ - log_k -0.7000 - -# Np(V) RECOMMENDED DATA -############################ - -NpO2OH(am,fr) -NpO2OH = +1.000NpO2+ +1.000H2O -1.000H+ - log_k 5.3000 - -NaNpO2CO3:3.5H2O(cr) -NaNpO2CO3:3.5H2O = +1.000Na+ +1.000NpO2+ +1.000CO3-2 +3.500H2O - log_k -11.0000 - -Na3NpO2(CO3)2(cr) -Na3NpO2(CO3)2 = +3.000Na+ +1.000NpO2+ +2.000CO3-2 - log_k -14.2200 - -KNpO2CO3(s) -KNpO2CO3 = +1.000K+ +1.000NpO2+ +1.000CO3-2 - log_k -13.1500 - -K3NpO2(CO3)2(s) -K3NpO2(CO3)2 = +3.000K+ +1.000NpO2+ +2.000CO3-2 - log_k -15.4600 - -NpO2OH(am,ag) -NpO2OH = +1.000NpO2+ +1.000H2O -1.000H+ - log_k 4.7000 - -# Np(VI) RECOMMENDED DATA -############################ - -NpO2CO3(s) -NpO2CO3 = +1.000NpO2+2 +1.000CO3-2 - log_k -14.6000 - -NpO3:H2O(cr) -NpO3:H2O = +1.000NpO2+2 +2.000H2O -2.000H+ - log_k 5.4700 - -K4NpO2(CO3)3(s) -K4NpO2(CO3)3 = +4.000K+ +1.000NpO2+2 +3.000CO3-2 - log_k -26.4000 - -(NH4)4NpO2(CO3)3(s) -(NH4)4NpO2(CO3)3 = +4.000NH4+ +1.000NpO2+2 +3.000CO3-2 - log_k -26.8100 - -# Pu(III) RECOMMENDED DATA -############################ - -Pu(OH)3(cr) -Pu(OH)3 = +1.000Pu+3 +3.000H2O -3.000H+ - log_k 15.8000 - -PuPO4(s,hyd) -PuPO4 = +1.000Pu+3 +1.000PO4-3 - log_k -24.6000 - -# Pu(IV) RECOMMENDED DATA -############################ - -Pu(HPO4)2(am,hyd) -Pu(HPO4)2 = +1.000Pu+4 +2.000HPO4-2 - log_k -30.4500 - -PuO2(hyd,ag) -PuO2 = +1.000Pu+4 +2.000H2O -4.000H+ - log_k -2.3300 - -# Pu(V) RECOMMENDED DATA -############################ - -PuO2OH(am) -PuO2OH = +1.000PuO2+ +1.000H2O -1.000H+ - log_k 5.0000 - -# Pu(VI) RECOMMENDED DATA -############################ - -PuO2(OH)2:H2O(cr) -PuO2(OH)2:H2O = +1.000PuO2+2 +3.000H2O -2.000H+ - log_k 5.5000 - -PuO2CO3(s) -PuO2CO3 = +1.000PuO2+2 +1.000CO3-2 - log_k -14.6500 - -# Am(III) RECOMMENDED DATA -############################ - -Am(OH)3(cr) -Am(OH)3 = +1.000Am+3 +3.000H2O -3.000H+ - log_k 15.6000 - -Am(OH)3(am) -Am(OH)3 = +1.000Am+3 +3.000H2O -3.000H+ - log_k 16.9000 - -Am(CO3)1.5(am,hyd) -Am(CO3)1.5 = +1.000Am+3 +1.500CO3-2 - log_k -16.7000 - -AmOHCO3:0.5H2O(cr) -AmOHCO3:0.5H2O = +1.000Am+3 +1.000OH- +1.000CO3-2 +0.500H2O - log_k -22.4000 - -AmOHCO3(am,hyd) -AmOHCO3 = +1.000Am+3 +1.000OH- +1.000CO3-2 - log_k -20.2000 - -NaAm(CO3)2:5H2O(cr) -NaAm(CO3)2:5H2O = +1.000Na+ +1.000Am+3 +2.000CO3-2 +5.000H2O - log_k -21.0000 - -Am2(CO3)3(am) -Am2(CO3)3 = +2.000Am+3 +3.000CO3-2 - log_k -33.4 -# This value was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - -AmPO4(am,hyd) -AmPO4 = +1.000Am+3 +1.000PO4-3 - log_k -24.79 -# This value was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) - - -# Am(V) RECOMMENDED DATA -############################ - -AmO2OH(am) -AmO2OH = +1.000AmO2+ +1.000H2O -1.000H+ - log_k 5.3000 - -NaAmO2CO3(s) -NaAmO2CO3 = +1.000Na+ +1.000AmO2+ +1.000CO3-2 - log_k -10.9000 - -# Cm(III) SUPPLEMENTAL DATA -# ========================== - -Cm(OH)3(am,coll) -Cm(OH)3 = +1.000Cm+3 +3.000H2O -3.000H+ - log_k 17.2000 - - -################################################################################################################### - -# New implemented solid phases - Updated values - -################################################################################################################### - -### IRON - NEA TDB Vol. 13a ########################################################################################### - -Fe(cr) -Fe = +1.000Fe+2 + 2.000e- - log_k 15.893 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013]; their Fe(cr) + 2.0H+ = Fe+2 + 1.0H2(g) with logK 15.893 - -### Fe-Oxide/Hydroxide ######## - -Hematite -Fe2O3 + 3.000H2O = +2.000Fe+3 + 6.000OH- - log_k -84.11 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013]; there 0.5Fe2O3 logK -42.05 - -Maghemite -Fe2O3 + 3.000H2O = +2.000Fe+3 + 6.000OH- - log_k -81.2 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013]; there 0.5Fe2O3 logK -40.59 - -#Magnetite -#Fe3O4 + 4.000H2O = 1.000Fe+2 +2.000Fe+3 + 8.000OH- # Equation not clear -# log_k -101.67 -# # Data from NEA TDB Vol. 13a [Lemire et al., 2013]; there given only Gibbs-Energy - -Goethite -FeOOH + 1.000H2O = +1.000Fe+3 + 3.000OH- - log_k -41.83 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -Lepidocrosite -FeOOH + 1.000H2O = +1.000Fe+3 + 3.000OH- - log_k -40.13 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -Ferrihydrite -Fe(OH)3 = 1.000Fe+3 + 3.000OH- - log_k -38.97 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -### Fe-Carbonate ######## - -Siderite -FeCO3 = 1.000Fe+2 + 1.000HCO3- - 1.000H+ - log_k -0.349 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013]; calculated from Gibbs-Energy - -### Fe-Chloride ######### - -#FeCl2:H2O(cr) -#FeCl2:H2O = +1.000FeCl2(cr) + 1.000H2O -# log_k 4.38 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -#FeCl2:2H2O(cr) -#FeCl2:2H2O + 2.000H2O = +1.000FeCl2:4H2O -# log_k 4.131 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -#FeCl2:4H2O(cr) -#FeCl2:4H2O = +1.000FeCl2(cr) + 4.000H2O -# log_k -5.921 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -### Fe-Sulfate ######### - -FeS(cr) -FeS + 2.000H+ = +1.000Fe+2 +1.000H2S - log_k 3.8 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -Melanterite -FeSO4:7H2O = 1.000Fe+2 +1.000SO4-2 +7.000H2O - log_k -2.279 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013] - -FeSO4:4H2O(cr) -FeSO4:4H2O = 1.000Fe+2 +1.000SO4-2 +4.000H2O - log_k -1.654 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013]; converted NEA-equation - -FeSO4:H2O(cr) -FeSO4:H2O = 1.000Fe+2 +1.000SO4-2 +1.000H2O - log_k -0.9908 - # Data from NEA TDB Vol. 13a [Lemire et al., 2013]; converted NEA-equation - - -#### ANDRA Database ThermoChimie_PHREEQC_eDH_v9b0.dat ############################################################ - -Albite -NaAlSi3O8 = +1.000Na+ +1.000Al+3 -4.000H+ +3.000Si(OH)4 -4.000H2O - log_k 2.74 # - # delta_h -82.813 kJ/mol # - # Enthalpy of formation: -3936.19 kJ/mol 00ARN/STE - # Type: Albite-low - # Data from ANDRA Data Base ThermoChimie - -Anorthite -CaAl2Si2O8 = +1.000Ca+2 +2.000Al+3 -8.000H+ +2.000Si(OH)4 - log_k 25.31 # - # delta_h -314.358 kJ/mol # - # Enthalpy of formation: -4227.83 kJ/mol 00ARN/STE - # Data from ANDRA Data Base ThermoChimie - -Chlorite -(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = +0.011Ca+2 +2.964Mg+2 +0.215Fe+3 +1.712Fe+2 +2.483Al+3 -17.468H+ +2.633Si(OH)4 +7.468H2O - log_k 61.23 # - #delta_h -632.836 kJ/mol # - # Enthalpy of formation: -8240.69 kJ/mol 06GAI - # Type: Chlorite-Cca-2 - # Data from ANDRA Data Base ThermoChimie - - -Illite -K0.85Fe0.25Al2.6Si3.15O10(OH)2 = +0.850K+ +0.250Fe+3 +2.600Al+3 -9.400H+ +3.150Si(OH)4 -0.600H2O - log_k 10.07 # - #delta_h -252.345 kJ/mol # - # Enthalpy of formation: -5805.328 kJ/mol 07VIE - # Type: Illite-FeIII - # Data from ANDRA Data Base ThermoChimie - -Montmorillonite -Na0.33Mg0.33Fe0.67Al1.0Si4O10(OH)2 = +0.330Mg+2 +0.330Na+ +0.670Fe+3 +1.000Al+3 -6.000H+ +4.000Si(OH)4 -4.000H2O - log_k 2.89 - #delta_h -137.779 kJ/mol - # Enthalpy of formation: -5368.33 kJ/mol 07VIE - # Type: Fe-Montmorillonite-Na - # Data from ANDRA Data Base ThermoChimie - - -##### Other Literature ###################################################################################### - -Gibbsite(gen) -Al(OH)3 = +1.000Al+3 +3.000H2O -3.000H+ - log_k 10.35 -# Data for a generic Gibbsite phase from fit to experimental Gorleben data - -Gibbsite(am) -Al(OH)3 = +1.000Al+3 +3.000H2O -3.000H+ - log_k 9.6661 -# Data from Lindsay (1979) - -K-feldspar # Orthoclase -KAlSi3O8 + 4H+ + 4H2O = Al+3 + 3Si(OH)4 + K+ - log_k -0.12 -# log_k calculated by logK(T)-functions (Stefánsson and Arnórsson, 2000) using T=298,15K -# microcline, the triclinic form of K-feldspar, was used as an analogue -# published in Richter et al. (2016) - -Muscovite -KAl3Si3O10(OH)2 = +1.000K+ +3.000Al+3 -10.000H+ +3.000Si(OH)4 - log_k 14.15 # ± 0.74 (the error representing 2sigma) # -# only calculations based on formation data are possible and the respective solubility constants were averaged -# published in Richter et al. (2016) - - -####################################################################################################### - - -# PMATCH GASES - -CH4(g) -CH4 = +1.000CH4 - log_k -2.8565 - -CO2(g) -CO2 = +1.000H+ -1.000H2O +1.000HCO3- - log_k -7.8198 - -H2(g) -H2 = +1.000H2 - log_k -3.1056 - -N2(g) -N2 = +1.000N2 - log_k -3.1864 - -O2(g) -O2 = +1.000O2 - log_k -2.8944 - -H2S(g) -H2S = +1.000HS- +1.000H+ - log_k -8.0100 - -H2Se(g) -H2Se = +1.000H2Se - log_k -1.1000 - - -##################################################################################################################### - -# Implemented Exchange Species relevant for the Opalinus Clay - -##################################################################################################################### - -# Genereal Information: -# -# Exchange Daten for all clay minerals (X), Montmorillonite (Y), Illite (Z) -# Allocation CEC -> 25 % Montmorillonite, 75 % Illite (clay minerals: Illite, Illite/Smectite mixed layers = 50 % Illite and 50 % Montmorillonite (Smectite)) - -EXCHANGE_MASTER_SPECIES - X X- # all clay minerals - Z Z- # Illite - Y Y- # Montmorillonite - -EXCHANGE_SPECIES - X- = X- - log_k 0.0 - - X- + H+ = HX # GD-Exp. Wersin et al. (2009), p. 53 - log_k = 0.0 - - X- + Na+ = NaX - log_k = 0.0 - - X- + K+ = KX - log_k = 1.4 # value from Pearson et al. (2011), PC-C Modellierung - - 2X- + Ca+2 = CaX2 - # log_k = 0.7 # value from Pearson et al. (2011) PC-C Modellierung - log_k = 0.8 # value from Wersin et al. (2009), GD-Exp. - - 2X- + Mg+2 = MgX2 - # log_k = 0.7 # value from Pearson et al. (2011) PC-C Modellierung - log_k = 0.8 # value from Wersin et al. (2009), GD-Exp. - - 2X- + Sr+2 = SrX2 - # log_k = 0.7 # value from Pearson et al. (2011) PC-C Modellierung - log_k = 0.8 # value from Wersin et al. (2009), GD-Exp. - - 2X- + Fe+2 = FeX2 - # log_k = 0.7 # value from Pearson et al. (2011) PC-C Modellierung - log_k = 0.8 # value from Wersin et al. (2009), GD-Exp. - -### Illite ### - - Z- = Z- - log_k 0.0 - - Z- + H+ = HZ # GD-Exp. Wersin et al. (2009), p. 53 - log_k = 0.0 - - Z- + Na+ = NaZ - log_k = 0.0 - - Z- + K+ = KZ - log_k = 0.92 # value from Wersin et al. (2009), GD-Experiment, Tab. 3-3 (Illite) - - 2Z- + Ca+2 = CaZ2 - log_k = 0.24 # s.o. - - 2Z- + Mg+2 = MgZ2 - log_k = 0.58 # s.o. - - 2Z- + Sr+2 = SrZ2 - log_k = 0.24 # s.o. - - 2Z- + Fe+2 = FeZ2 - log_k = 0.7 # value from Pearson et al. (2011), PC-C modelling - - 2Z- + UO2+2 = UO2Z2 - log_k = 0.65 # value from M.Stockmann (HZDR); Illite: Kc=4.5 from /BB05/ (PSI-Report) - -### Montmorillonite ### - - Y- = Y- - log_k = 0.0 - Y- + Na+ = NaY - log_k = 0.0 - Y- + H+ = HY # GD-Exp. Wersin et al. (2009), p. 53 - log_k = 0.0 - Y- + K+ = KY - log_k = 1.1 # value from Wersin et al. (2009), GD-Experiment, Tab. 3-3 (Smektite) - 2Y- + Mg+2 = MgY2 - log_k = 0.36 # s.o. - 2Y- + Ca+2 = CaY2 - log_k = 0.42 # s.o. - 2Y- + Sr+2 = SrY2 - log_k = 0.37 # s.o. - 2Y- + Fe+2 = FeY2 - log_k = 0.8 # value from Baeyens & Bradbury (2017), TR 17-13, Kc = 6.3, Tab. F1 and Soltermann (2014) - 2Y- + UO2+2 = UO2Y2 - log_k = 0.15 # value from M.Stockmann (HZDR); Montmorillonite: Kc=1.4 from /BB05a/ - - -###################################################################################################################### - -# Implemented surface species relevant in the context of the WEIMAR project (far-field of a nuclear waste repository) - -###################################################################################################################### - -# General information: -# -# This data compilation focuses on surface complexation parameters (reaction equations, pK- and logK-values) for -# representative sorbates (pair of element and minerals). All values are taken from the -# sorption database RES³T [Brendler et al. 2003] or were fitted from representative published experimental values. -# As SCM Type primary the Diffuse Double Layer Model (DDL) is preferred, but in case of no/low SCM data sets -# additionally other SCM models are used. Generic sites (»XOH) are prefered, with no differentiation between weak -# and strong sites. All pK- and logK-values were normalized to the reference binding site 2.31 sites/nm² and corrected -# to ionic strenght IS=0 using the Davies equation. Full bibliographic references are available in RES³T (www.hzdr.de/res3t). -# -# -# Additions made by Theresa: -# SCM-Daten für Tonminerale (Montmorrillonit = Smektit, Illit, Kaolinit, Chlorit) ergänzt basierend auf Joseph et al. (2013) = JOS13. -# DDL-Modell bevorzugt mit strong (sOH) und weak (wOH) binding sites für Illit und Montmorillonit. -# - -SURFACE_MASTER_SPECIES - - Ill_w Ill_wOH # Ill = Mineral group: 3-layer-clay minerals (illite) - Ill_s Ill_sOH # _w = weak binding sites, _s = strong binding sites - - Kln_a Kln_aOH # Kln = Mineral group: 2-layer clay minerals (kaolinite) - Kln_si Kln_siOH # _a = aluminol sites, _si = silanol sites - - Mll_w Mll_wOH # Mll = Mineral group: 3-layer clay minerals (smectite = montmorillonite) - Mll_s Mll_sOH # _w = weak binding sites, _s = strong binding sites - - Chl ChlOH # Chl = Mineral group: 4-layer clay minerals (chlorite) - -SURFACE_SPECIES - -### Kaolinite ################################################################################################## - -### Aluminol sites ### - - Kln_aOH = Kln_aOH - log_K 0.0 - Kln_aOH + H+ = Kln_aOH2+ - log_K 8.33 # mean of /TS96/ and /CW88/ - Kln_aOH = Kln_aO- + H+ - #log_K -9.09 # mean of /TS96/ and /CW88/ - log_K -9.73 # /JOS13/ - - Kln_aOH + UO2+2 = Kln_aOHUO2+2 -# log_k 9.2 # /PAY92/ (in TS96) - log_k 9.5 # normiert auf 1.155 sites/nm2 - Kln_aOH + UO2+2 = Kln_aOUO2+ + H+ -# log_k 2.18 # /PAY92/ (in TS96) - log_k 2.48 # normiert auf 1.155 sites/nm2 - Kln_aOH + UO2+2 + H2O = Kln_aOUO2(OH) + 2H+ -# log_k -4.74 # /PAY92/ (in TS96) - log_k -4.44 # normiert auf 1.155 sites/nm2 - -### Silanol sites ### - - Kln_siOH = Kln_siOH - log_K 0.0 - - Kln_siOH = Kln_siO- + H+ - log_K -6.9 # /JOS13/ - - Kln_siOH + UO2+2 = Kln_siOHUO2+2 - log_k 6.03 # /JOS13/ - Kln_siOH + UO2+2 = Kln_siOUO2+ + H+ - log_k 1.26 # /JOS13/ - Kln_siOH + UO2+2 + H2O = Kln_siOUO2(OH) + 2H+ - log_k -5.54 # /JOS13/, korrigiert von MS (HZDR) - -### Illite ################################################################################################### - -### weak-binding sites ### - - Ill_wOH = Ill_wOH - log_K 0.0 - Ill_wOH + H+ = Ill_wOH2+ - #log_K 5.12 # mean of /BB97b/, /WMDV98/, and /WAKWW94/ - log_K = 4.59 # /JOS13/ - Ill_wOH = Ill_wO- + H+ - #log_K -7.71 # mean of /BB97b/, /WMDV98/, and /WAKWW94/ - log_K = -7.11 # /JOS13/ - - # U(VI) - Ill_wOH + UO2+2 = Ill_wOUO2+ + H+ - #log_k 0.25 # mean of /BB05a/, /BB05c/ and /MBDSB12/ --> NE Model - log_k = -0.81 # /JOS13/ - Ill_wOH + UO2+2 + H2O = Ill_wOUO2(OH) + 2H+ - #log_k -5.75 # mean of /BB05a/, /BB05c/ and /MBDSB12/ --> NE Model - log_k = -6.21 # /JOS13/ - -### strong-binding sites ### - - Ill_sOH = Ill_sOH - log_K 0.0 - Ill_sOH + H+ = Ill_sOH2+ - #log_K 5.12 # mean of /BB97b/, /WMDV98/, and /WAKWW94/ - log_K = 4.9 # /JOS13/ - Ill_sOH = Ill_sO- + H+ - #log_K -7.71 # mean of /BB97b/, /WMDV98/, and /WAKWW94/ - log_K = -6.8 # /JOS13/ - - # U(VI) - Ill_sOH + UO2+2 = Ill_sOUO2+ + H+ - #log_k 0.25 # mean of /BB05a/, /BB05c/ and /MBDSB12/ --> NE Model - log_k = 2. # /JOS13/ - Ill_sOH + UO2+2 + H2O = Ill_sOUO2(OH) + 2H+ - #log_k -5.75 # mean of /BB05a/, /BB05c/ and /MBDSB12/ --> NE Model - log_k = -4.2 # /JOS13/ - Ill_sOH + UO2+2 + 2H2O = Ill_sOUO2(OH)2-1 + 3H+ - log_k = -10.9 # /JOS13/ - Ill_sOH + UO2+2 + 3H2O = Ill_sOUO2(OH)3-2 + 4H+ - log_k = -18.1 # /JOS13/ - - # U(IV) - # Ill_sOH + U+4 + H2O = Ill_sOUOH+2 + 2H+ - # log_k = 7.1 # TR 17-11, Tab. A-3 - # Ill_sOH + U+4 + 2H2O = Ill_sOU(OH)2+1 + 3H+ - # log_k = 3.6 # TR 17-11, Tab. A-3 - # Ill_sOH + U+4 + 4H2O = Ill_sOU(OH)4 + 5H+ - # log_k = -1.6 # TR 17-11, Tab. A-3 - -### Montmorillonite ################################################################################################ - -### weak-binding sites ### - - Mll_wOH = Mll_wOH - log_K 0.0 - Mll_wOH + H+ = Mll_wOH2+ - log_K = 3.98 # /JOS13/ - Mll_wOH = Mll_wO- + H+ - log_K = -8.42 # /JOS13/ - - # U(VI) - Mll_wOH + UO2+2 = Mll_wOUO2+ + H+ - log_k = 0.18 # /JOS13/ - Mll_wOH + UO2+2 + H2O = Mll_wOUO2(OH) + 2H+ - log_k = -6.22 # /JOS13/ - -### strong-binding sites ### - - Mll_sOH = Mll_sOH - log_K 0.0 - Mll_sOH + H+ = Mll_sOH2+ - log_K = 4.34 # /JOS13/ - Mll_sOH = Mll_sO- + H+ - log_K = -8.06 # /JOS13/ - - # U(VI) - Mll_sOH + UO2+2 = Mll_sOUO2+ + H+ - log_k = 2.94 # /JOS13/ - Mll_sOH + UO2+2 + H2O = Mll_sOUO2(OH) + 2H+ - log_k = -3.56 # /JOS13/ - Mll_sOH + UO2+2 + 2H2O = Mll_sOUO2(OH)2-1 + 3H+ - log_k = -11.16 # /JOS13/ - Mll_sOH + UO2+2 + 3H2O = Mll_sOUO2(OH)3-2 + 4H+ - log_k = -20.66 # /JOS13/ - - # U(IV) - # Mll_sOH + U+4 + H2O = Mll_sOUOH+2 + 2H+ - # log_k = 7.7 # TR 17-11, Tab. A-3 - # Mll_sOH + U+4 + 2H2O = Mll_sOU(OH)2+1 + 3H+ - # log_k = 4.0 # TR 17-11, Tab. A-3 - # Mll_sOH + U+4 + 4H2O = Mll_sOU(OH)4 + 5H+ - # log_k = -1.4 # TR 17-11, Tab. A-3 - -### Chlorite ######################################################################################################### - - ChlOH = ChlOH - log_K 0.0 - ChlOH + H+ = ChlOH2+ - log_K = 10.2 # /JOS13/ - - ChlOH + UO2+2 = ChlOUO2+ + H+ - log_K = 4.51 # /JOS13/ - - -END diff --git a/bench/surfex/SurfExBase.pqi b/bench/surfex/SurfExBase.pqi deleted file mode 100644 index 2598b72b2..000000000 --- a/bench/surfex/SurfExBase.pqi +++ /dev/null @@ -1,80 +0,0 @@ -## Time-stamp: "Last modified 2023-02-27 14:31:11 delucia" -KNOBS - -logfile false - -iterations 10000 - -convergence_tolerance 1E-12 - -step_size 2 - -pe_step_size 2 -SELECTED_OUTPUT - -reset false - -high_precision true - -solution true - -state true - -step true - -pH true - -pe true - -ionic_strength true - -water true -USER_PUNCH --head total_o total_h cb C(-4) C(4) Ca Cl Fe(2) Fe(3) H(0) K Mg Na S(-2) S(2) S(4) S(6) Sr U(4) U(5) U(6) UO2(am,hyd) KdU --start -5 w=TOT("water") -10 PUNCH TOTMOLE("O"), TOTMOLE("H"), CHARGE_BALANCE, w*TOT("C(-4)"), w*TOT("C(4)"), w*TOT("Ca"), w*TOT("Cl"), w*TOT("Fe(2)"), w*TOT("Fe(3)"), w*TOT("H(0)"), w*TOT("K"), w*TOT("Mg"), w*TOT("Na"), w*TOT("S(-2)"), w*TOT("S(2)"), w*TOT("S(4)"), w*TOT("S(6)"), w*TOT("Sr"), w*TOT("U(4)"), w*TOT("U(5)"), w*TOT("U(6)"), EQUI("UO2(am,hyd)") -20 PUNCH ((SURF("U, Ill")+SURF("U, Mll")+SURF("U, Kln")+EDL("U, Ill")+EDL("U, Mll")+EDL("U, Kln"))/((TOT("U")*1.01583)))/(0.002251896406*1000) --end -SOLUTION 1 -temp 13 -units mol/kgw -pH 7.06355 -pe -2.626517 -C(4) 0.001990694 -Ca 0.02172649 -Cl 0.3227673 charge -Fe 0.0001434717 -K 0.001902357 -Mg 0.01739704 -Na 0.2762882 -S(6) 0.01652701 -Sr 0.0004520361 -U(4) 8.147792e-12 -U(6) 2.237946e-09 --water 0.00133 -SURFACE 1 --equil 1 --sites_units density --donnan 4.9e-10 - Kln_aOH 1.155 11. 5.0518 - Kln_siOH 1.155 - Ill_sOH 0.05 100. 5.5931 - Ill_wOH 2.26 - Mll_sOH 0.05 100. 1.0825 - Mll_wOH 2.26 -EXCHANGE 1 - -equil 1 - Z 0.0012585 - Y 0.0009418 -END - -SOLUTION 2 -temp 13 -units mol/kgw - -C(-4) 2.92438561098248e-21 -C(4) 2.65160558871092e-06 -Ca 2.89001071336443e-05 -Cl 0.000429291158114428 -Fe(2) 1.90823391198114e-07 -Fe(3) 3.10832423034763e-12 -H(0) 2.7888235127385e-15 -K 2.5301787e-06 -Mg 2.31391999937907e-05 -Na 0.00036746969 -S(-2) 1.01376078438546e-14 -S(2) 1.42247026981542e-19 -S(4) 9.49422092568557e-18 -S(6) 2.19812504654191e-05 -Sr 6.01218519999999e-07 -U(4) 4.82255946569383e-12 -U(5) 5.49050615347901e-13 -U(6) 1.32462838991902e-09 -END \ No newline at end of file diff --git a/bench/surfex/SurfexEGU.pqi b/bench/surfex/SurfexEGU.pqi deleted file mode 100644 index a2b3342b2..000000000 --- a/bench/surfex/SurfexEGU.pqi +++ /dev/null @@ -1,108 +0,0 @@ -## Time-stamp: "Last modified 2024-04-12 10:59:59 delucia" -## KNOBS -## -logfile false -## -iterations 10000 -## -convergence_tolerance 1E-12 -## -step_size 2 -## -pe_step_size 2 - -SOLUTION 1 ## Porewater composition Opalinus Clay, WITHOUT radionuclides, AFTER EQUI_PHASES - pe -2.627 ## Eh = -227 mV, Value from Bossart & Thury (2008)-> PC borehole measurement 2003, Eh still decreasing - density 1.01583 ## kg/dm³ = g/cm³ - temp 13 ## mean temperature Mont Terri, Bossart & Thury (2008), calculations performed for 25°C - units mol/kgw - ## Mean composition - pH 7.064 - Na 2.763e-01 - Cl 3.228e-01 charge - S(6) 1.653e-02 as SO4 - Ca 2.173e-02 - Mg 1.740e-02 - K 1.902e-03 - Sr 4.520e-04 - Fe 1.435e-04 - U 2.247e-09 - -SURFACE 1 Opalinus Clay, clay minerals - ## calculated with rho_b=2.2903 kg/dm³, poro=0.1662 - ## 1 dm³ = 13.565641 kg_sed/kg_pw - -equil 1 ## equilibrate with solution 1 - -sites_units density ## set unit for binding site density to sites/nm2 - -donnan 4.9e-10 ## calculated after Wigger & Van Loon (2018) for ionic strength after equilibration with minerales for pCO2=2.2 log10 bar - - # surface density SSA (m2/g) mass (g/kgw) - Kln_aOH 1.155 11. 3798.4 ## Kaolinite 28 wt% (aluminol and silanol sites) - Kln_siOH 1.155 - Ill_sOH 0.05 100. 4205.35 ## Illite 31 wt% (weak und strong binding sites) - Ill_wOH 2.26 ## 2 % strong binding sites - Mll_sOH 0.05 100. 813.94 ## Montmorillonite = smektite = 6 wt% (weak und strong binding sites) - Mll_wOH 2.26 ## 2 % strong binding sites - -EXCHANGE 1 Exchanger, only illite+montmorillonite - ## Illite = 0.225 eq/kg_rock, Montmorillonit = 0.87 eq/kg_rock - -equil 1 ## equilibrate with solution 1 - Z 0.9462 ## = Illite - Y 0.70813 ## = Montmorillonite -END - -SOLUTION 2 ## Porewater composition Opalinus Clay, WITHOUT radionuclides, AFTER EQUI_PHASES - pe -2.627 ## Eh = -227 mV, Value from Bossart & Thury (2008)-> PC borehole measurement 2003, Eh still decreasing - density 1.01583 ## kg/dm³ = g/cm³ - temp 13 ## mean temperature Mont Terri, Bossart & Thury (2008), calculations performed for 25°C - units mol/kgw - ## Mean composition - pH 7.064 - Na 2.763e-01 - Cl 3.228e-01 charge - S(6) 1.653e-02 as SO4 - Ca 2.173e-02 - Mg 1.740e-02 - K 1.902e-03 - Sr 4.520e-04 - Fe 1.435e-04 - U 2.247e-09 - -SURFACE 2 Opalinus Clay, clay minerals - -equil 2 ## equilibrate with solution 2 - -sites_units density ## set unit for binding site density to - ## sites/nm2 - -donnan 4.9e-10 ## calculated after Wigger & Van Loon (2018) - ## for ionic strength after equilibration - ## with minerales for pCO2=2.2 log10 bar - - ## surface density SSA (m2/g) mass (g/kgw) - Kln_aOH 1.155 11. 2798.4 ## Kaolinite 28 wt% (aluminol and silanol sites) - Kln_siOH 1.155 - Ill_sOH 0.05 100. 1205.35 ## Illite 31 wt% (weak und strong binding sites) - Ill_wOH 2.26 ## 2 % strong binding sites - Mll_sOH 0.05 100. 113.94 ## Montmorillonite = smektite = 6 wt% (weak und strong binding sites) - Mll_wOH 2.26 ## 2 % strong binding sites - -EXCHANGE 2 Exchanger, only illite+montmorillonite - ## Illite = 0.225 eq/kg_rock, Montmorillonit = 0.87 eq/kg_rock - -equil 2 ## equilibrate with solution 1 - Z 0.5 ## = Illite - Y 0.2 ## = Montmorillonite -END - -SOLUTION 3 - pe -2.627 ## Eh = -227 mV, Value from Bossart & Thury (2008)-> PC borehole measurement 2003, Eh still decreasing - density 1.01583 ## kg/dm³ = g/cm³ - temp 13 ## mean temperature Mont Terri, Bossart & Thury (2008), calculations performed for 25°C - units mol/kgw - ## Mean composition - pH 7.064 - Na 3.763e-01 - Cl 4.228e-01 charge - S(6) 1.653e-02 as SO4 - Ca 2.173e-02 - Mg 1.740e-02 - K 1.902e-03 - Sr 4.520e-04 - Fe 1.435e-04 - U 1e-6 - C 1.991e-03 -END - -RUN_CELLS -END diff --git a/bench/surfex/ex.R b/bench/surfex/ex.R deleted file mode 100644 index 2ba5399bb..000000000 --- a/bench/surfex/ex.R +++ /dev/null @@ -1,37 +0,0 @@ -rows <- 100 -cols <- 100 - -grid_def <- matrix(1, nrow = rows, ncol = cols) - -# Define grid configuration for POET model -grid_setup <- list( - pqc_in_file = "./SurfExBase.pqi", - pqc_db_file = "./SMILE_2021_11_01_TH.dat", # Path to the database file for Phreeqc - grid_def = grid_def, # Definition of the grid, containing IDs according to the Phreeqc input script - grid_size = c(1, 1), # Size of the grid in meters - constant_cells = c() # IDs of cells with constant concentration -) - -bound_def <- list( - "type" = rep("constant", cols), - "sol_id" = rep(2, cols), - "cell" = seq(1, cols) -) - -diffusion_setup <- list( - boundaries = list( - "N" = bound_def - ), - alpha_x = 1e-6, - alpha_y = 1e-6 -) - - -chemistry_setup <- list() - -# Define a setup list for simulation configuration -setup <- list( - Grid = grid_setup, # Parameters related to the grid structure - Diffusion = diffusion_setup, # Parameters related to the diffusion process - Chemistry = chemistry_setup # Parameters related to the chemistry process -) \ No newline at end of file diff --git a/bench/surfex/ex_rt.R b/bench/surfex/ex_rt.R deleted file mode 100644 index dff0b5c1a..000000000 --- a/bench/surfex/ex_rt.R +++ /dev/null @@ -1,7 +0,0 @@ -iterations <- 10 -dt <- 200 - -list( - timesteps = rep(dt, iterations), - store_result = TRUE -) \ No newline at end of file diff --git a/bench/surfex/surfex.R b/bench/surfex/surfex.R deleted file mode 100644 index df05aab70..000000000 --- a/bench/surfex/surfex.R +++ /dev/null @@ -1,37 +0,0 @@ -rows <- 1000 -cols <- 1000 - -grid_def <- matrix(1, nrow = rows, ncol = cols) - -# Define grid configuration for POET model -grid_setup <- list( - pqc_in_file = "./SurfExBase.pqi", - pqc_db_file = "./SMILE_2021_11_01_TH.dat", # Path to the database file for Phreeqc - grid_def = grid_def, # Definition of the grid, containing IDs according to the Phreeqc input script - grid_size = c(rows, cols) / 10, # Size of the grid in meters - constant_cells = c() # IDs of cells with constant concentration -) - -bound_def <- list( - "type" = rep("constant", cols), - "sol_id" = rep(2, cols), - "cell" = seq(1, cols) -) - -diffusion_setup <- list( - boundaries = list( - "N" = bound_def - ), - alpha_x = 1e-6, - alpha_y = 1e-6 -) - - -chemistry_setup <- list() - -# Define a setup list for simulation configuration -setup <- list( - Grid = grid_setup, # Parameters related to the grid structure - Diffusion = diffusion_setup, # Parameters related to the diffusion process - Chemistry = chemistry_setup # Parameters related to the chemistry process -) \ No newline at end of file diff --git a/bench/surfex/surfex_rt.R b/bench/surfex/surfex_rt.R deleted file mode 100644 index e429fd771..000000000 --- a/bench/surfex/surfex_rt.R +++ /dev/null @@ -1,10 +0,0 @@ -iterations <- 100 -dt <- 200 - -out_save <- seq(5, iterations, by = 5) - -list( - timesteps = rep(dt, iterations), - store_result = TRUE, - out_save = out_save -) \ No newline at end of file