Homec4science
Diffusion SpecMiCP / ReactMiCP (chloride) Browse

specmicp/tests/specmicp/adim/adimensional_system_boxvi.cpp
1a9ce37fc033chloride

Last Change
Raw File

adimensional_system_boxvi.cpp
View Options

#include "catch.hpp"
#include "specmicp_common/log.hpp"
#include "specmicp/adimensional/adimensional_system_solver.hpp"
#include "specmicp/adimensional/adimensional_system_solution.hpp"
#include "specmicp/adimensional/adimensional_system_solution_extractor.hpp"
#include "specmicp/problem_solver/formulation.hpp"
#include "specmicp/problem_solver/dissolver.hpp"
#include "specmicp_common/timer.hpp"
#include "specmicp_database/database.hpp"
#include <iostream>
TEST_CASE("BoxVI", "[Adimensional,BoxVI]")
{
std::cerr.flush();
specmicp::logger::ErrFile::stream() = &std::cerr;
specmicp::stdlog::ReportLevel() = specmicp::logger::Warning;
SECTION("Carboalu")
{
std::cout << "---------------------\n BOXVI\n ---------------------" << std::endl;
specmicp::database::Database thedatabase(TEST_CEMDATA_PATH);
std::map<std::string, std::string> swapping ({
{"H[+]","HO[-]"},
{"Si(OH)4", "SiO(OH)3[-]"},
{"Al[3+]","Al(OH)4[-]"},
});
thedatabase.swap_components(swapping);
//thedatabase.remove_half_cell_reactions();
specmicp::RawDatabasePtr raw_data = thedatabase.get_database();
thedatabase.remove_half_cell_reactions({"H2O", "HO[-]", "HCO3[-]"});
specmicp::Formulation formulation;
specmicp::scalar_t mult = 5e3;
specmicp::scalar_t m_c3s = mult*0.6;
specmicp::scalar_t m_c2s = mult*0.2;
specmicp::scalar_t m_c3a = mult*0.10;
specmicp::scalar_t m_gypsum = mult*0.10;
specmicp::scalar_t wc = 0.8;
specmicp::scalar_t m_water = wc*1e-3*(
m_c3s*(3*56.08+60.08)
+ m_c2s*(2*56.06+60.08)
+ m_c3a*(3*56.08+101.96)
+ m_gypsum*(56.08+80.06+2*18.02)
);
formulation.mass_solution = m_water;
formulation.amount_minerals = {
{"C3S", m_c3s},
{"C2S", m_c2s},
{"C3A", m_c3a},
{"Gypsum", m_gypsum}
};
formulation.extra_components_to_keep = {"HCO3[-]", };
formulation.minerals_to_keep = {
"Portlandite",
"CSH,jennite",
"CSH,tobermorite",
"SiO2(am)",
"Calcite",
"Al(OH)3(mic)",
"Monosulfoaluminate",
"Tricarboaluminate",
"Monocarboaluminate",
"Hemicarboaluminate",
//"Straetlingite",
"Gypsum",
"Ettringite",
//"Thaumasite"
};
thedatabase.remove_gas_phases();
std::string co2_gas = R"plop(
[
{
"label": "CO2(g)",
"composition": "CO2",
"log_k": -1.468
}
]
)plop";
thedatabase.add_gas_phases(co2_gas);
specmicp::Vector total_concentrations = specmicp::Dissolver(raw_data).dissolve(formulation);
specmicp::index_t id_h2o = raw_data->get_id_component("H2O");
specmicp::index_t id_ho = raw_data->get_id_component("HO[-]");
specmicp::index_t id_co2 = raw_data->get_id_component("HCO3[-]");
specmicp::AdimensionalSystemConstraints constraints(total_concentrations);
constraints.charge_keeper = 1;
specmicp::AdimensionalSystemSolverOptions options;
specmicp::Vector x;
specmicp::scalar_t dh2co3 = mult*0.01;
specmicp::uindex_t tot_iter = 0;
specmicp::Timer timer_carboalu;
timer_carboalu.start();
specmicp::AdimensionalSystemSolver solver(raw_data, constraints, options);
solver.initialize_variables(x, 0.5, -3.0);
specmicp::micpsolver::MiCPPerformance perf = solver.solve(x, false);
REQUIRE((int) perf.return_code > (int) specmicp::micpsolver::MiCPSolverReturnCode::NotConvergedYet);
specmicp::AdimensionalSystemSolution solution = solver.get_raw_solution(x);
specmicp::index_t id_vi = raw_data->get_id_mineral("Monosulfoaluminate");
auto extr = specmicp::AdimensionalSystemSolutionExtractor(solution, raw_data, options.units_set);
std::cout << extr.volume_fraction_mineral(id_vi) << std::endl;
constraints.set_mineral_upper_bound(id_vi, 0.9 * extr.volume_fraction_mineral(id_vi));
solver = specmicp::AdimensionalSystemSolver(raw_data, constraints, solution, options);
perf = solver.solve(x, false);
REQUIRE((int) perf.return_code > (int) specmicp::micpsolver::MiCPSolverReturnCode::NotConvergedYet);
auto sol2 = solver.get_raw_solution(x);
auto extr2 = specmicp::AdimensionalSystemSolutionExtractor(sol2, raw_data, options.units_set);
std::cout << extr2.volume_fraction_mineral(id_vi) << std::endl;
CHECK(extr2.volume_fraction_mineral(id_vi) <= constraints.mineral_constraints[0].param);
}
}
c4science · Help