Add dolo_200_rt.R, dol.pqi, and dolo_200.R files for simulation setup

This commit is contained in:
Max Luebke 2024-04-02 11:40:25 +00:00
parent 1353460c11
commit 14b111662d
4 changed files with 1392 additions and 0 deletions

42
bench/dolo/het/dol.pqi Normal file
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SOLUTION 1
units mol/kgw
water 1
temperature 25
pH 7
pe 4
C 1e-12
Ca 1e-12
Cl 1e-12
Mg 1e-12
PURE 1
Calcite 0.0 1
END
RUN_CELLS
-cells 1
COPY solution 1 2
PURE 2
O2g -0.1675 10
KINETICS 2
Calcite
-m 0.000207
-parms 0.0032
-tol 1e-10
Dolomite
-m 0.0
-parms 0.00032
-tol 1e-10
END
SOLUTION 3
pH 7
water 1
temp 25
Mg 0.001
Cl 0.002
END
RUN_CELLS
-cells 2-3

35
bench/dolo/het/dolo_200.R Normal file
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grid_def <- matrix(2, nrow = 200, ncol = 200)
# 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(ncol(grid_def), nrow(grid_def)), # Size of the grid in meters
constant_cells = c() # IDs of cells with constant concentration
)
bound_size <- 2
diffusion_setup <- list(
boundaries = list(
"W" = list(
"type" = rep("constant", bound_size),
"sol_id" = rep(3, bound_size),
"cell" = seq(1, bound_size)
),
"N" = list(
"type" = rep("constant", bound_size),
"sol_id" = rep(3, bound_size),
"cell" = seq(1, bound_size)
)
),
alpha_x = 1e-6,
alpha_y = 1e-6
)
# 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
)

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iterations <- 500
dt <- 50
list(
timesteps = rep(dt, iterations),
store_result = TRUE,
out_save = c(5, iterations, by = 5)
)

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