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specmicp/examples/reactmicp/saturated_react/carbonation.yaml
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carbonation.yaml
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# --------------------------------------------------#
# Leaching of a cement paste in CO2-saturated water #
# --------------------------------------------------#
# This is an example of a configuration file for ReactMiCP
# These options are used to buld the database
database:
path: "../data/cemdata.yaml" # Path to the database
swap_components: # Set the bases
- {out: "H[+]", in: "HO[-]"}
- {out: "Al[3+]", in: "Al(OH)4[-]"}
remove_gas: true # remove the gas species
list_solids_to_keep: # the solids phases at equilibrium to keep
- "Portlandite"
- "CSH,jennite"
- "CSH,tobermorite"
- "SiO2(am)"
- "Calcite"
- "Al(OH)3(mic)"
- "C3AH6"
- "C3ASO_41H5_18"
- "C3ASO_84H4_32"
- "C4AH19"
- "C4AH13"
- "C2AH7_5"
- "CAH10"
- "Monosulfoaluminate"
- "Tricarboaluminate"
- "Monocarboaluminate"
- "Hemicarboaluminate"
# - "Straetlingite"
- "Gypsum"
- "Ettringite"
# - "Thaumasite"
# The units
units:
length: centimeter
# These options are used to build the mesh
mesh:
type: uniform_axisymmetric
uniform_axisymmetric:
dx: 0.005
radius: 0.378
height: 20.0
# Options for SpecMiCP
specmicp_options:
maximum_step_length: 20.0
maximum_step_max_iteration: 100
threshold_cycling_linesearch: 1e-6
residual_tolerance: 1e-8
step_tolerance: 1e-14
threshold_condition_check: -1
factor_descent_direction: -1
enable_nonmonotone_linesearch: true
enable_scaling: true
non_ideality_tolerance: 1e-14
cutoff_total_concentration: 1e-10
# Options for the transport solver
transport_options:
maximum_iteration: 450
quasi_newton: 3
residual_tolerance: 1e-8
absolute_tolerance: 1e-14
step_tolerance: 1e-14
sparse_solver: LU
# linesearch: strang
threshold_stationary: 1e-4
# options for the reactive transport solver
reactmicp_options:
residual_tolerance: 1e-2
absolute_tolerance: 1e-14
# step_tolerance:
good_enough_tolerance: 1.0
maximum_iteration: 50
implicit_upscaling: true
simulation:
name: carbo
output_prefix: out_carbo_
print_iter_info: true
output_step: 3600
run:
minimum_dt: 0.1
maximum_dt: 100.0
total_execution_time: 432000 #5.0*3600*24
reactmicp_output:
porosity: true
diffusivity: true
total_aqueous_concentration:
- "HCO3[-]"
- "Ca[2+]"
total_solid_concentration:
- "Ca[2+]"
- "Al(OH)4[-]"
ph: true
volume_fraction_solid:
- "Calcite"
total_concentration:
- "Si(OH)4"
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