specmicp_conf_test.yaml
e809292d7440master

specmicp_conf_test.yaml
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			---
			database:
			path: ../data/cemdata.js
			swap_components:
			- out: H[+]
			in: HO[-]
			- out: Al[3+]
			in: Al(OH)4[-]
			remove_gas: true

			units:
			length: decimeter

			speciation:
			- name: "Ca / CO2 system"
			formulation:
			solution:
			amount: 0.5
			unit: kg
			aqueous:
			- label: H2CO3
			amount: 2
			unit: mol/kg
			- label: NaOH
			amount: 0.2
			unit: g
			solid_phases:
			- label: Portlandite
			amount: 5.0
			unit: mol/dm^3
			constraints:
			charge_keeper: "Cl[-]"
			fixed_activity:
			- label: "HO[-]"
			amount: 1e-10
			saturated_system: True
			output: "solution.js"
			output_db: ""

			specmicp_options:
			maximum_step_length: 20.0
			maximum_step_max_iteration: 100
			residual_tolerance: 1e-8
			step_tolerance: 1e-14
			enable_nonmonotone_linesearch: true
			enable_scaling: true
			non_ideality_tolerance: 1e-14
			cutoff_total_concentration: 1e-10