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Add dolo_200_rt.R, dol.pqi, and dolo_200.R files for simulation setup
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42
bench/dolo/het/dol.pqi
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42
bench/dolo/het/dol.pqi
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SOLUTION 1
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units mol/kgw
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water 1
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temperature 25
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pH 7
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pe 4
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C 1e-12
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Ca 1e-12
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Cl 1e-12
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Mg 1e-12
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PURE 1
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Calcite 0.0 1
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END
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RUN_CELLS
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-cells 1
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COPY solution 1 2
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PURE 2
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O2g -0.1675 10
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KINETICS 2
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Calcite
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-m 0.000207
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-parms 0.0032
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-tol 1e-10
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Dolomite
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-m 0.0
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-parms 0.00032
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-tol 1e-10
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END
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SOLUTION 3
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pH 7
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water 1
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temp 25
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Mg 0.001
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Cl 0.002
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END
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RUN_CELLS
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-cells 2-3
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35
bench/dolo/het/dolo_200.R
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35
bench/dolo/het/dolo_200.R
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grid_def <- matrix(2, nrow = 200, ncol = 200)
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# Define grid configuration for POET model
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grid_setup <- list(
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pqc_in_file = "./dol.pqi",
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pqc_db_file = "./phreeqc_kin.dat", # Path to the database file for Phreeqc
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grid_def = grid_def, # Definition of the grid, containing IDs according to the Phreeqc input script
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grid_size = c(ncol(grid_def), nrow(grid_def)), # Size of the grid in meters
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constant_cells = c() # IDs of cells with constant concentration
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)
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bound_size <- 2
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diffusion_setup <- list(
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boundaries = list(
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"W" = list(
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"type" = rep("constant", bound_size),
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"sol_id" = rep(3, bound_size),
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"cell" = seq(1, bound_size)
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),
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"N" = list(
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"type" = rep("constant", bound_size),
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"sol_id" = rep(3, bound_size),
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"cell" = seq(1, bound_size)
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)
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),
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alpha_x = 1e-6,
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alpha_y = 1e-6
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)
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# Define a setup list for simulation configuration
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setup <- list(
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Grid = grid_setup, # Parameters related to the grid structure
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Diffusion = diffusion_setup # Parameters related to the diffusion process
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)
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8
bench/dolo/het/dolo_200_rt.R
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bench/dolo/het/dolo_200_rt.R
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iterations <- 500
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dt <- 50
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list(
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timesteps = rep(dt, iterations),
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store_result = TRUE,
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out_save = c(5, iterations, by = 5)
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)
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1307
bench/dolo/het/phreeqc_kin.dat
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1307
bench/dolo/het/phreeqc_kin.dat
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