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specmicp/tests/specmicp/rate_nicoleau.cpp
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rate_nicoleau.cpp
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/*-------------------------------------------------------
- Module : tests/
- File : rate_nicoleau.cpp
- Author : Fabien Georget
Copyright (c) 2014, Fabien Georget <fabieng@princeton.edu>, Princeton University
All rights reserved.
Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are met:
* Redistributions of source code must retain the above copyright
notice, this list of conditions and the following disclaimer.
* Redistributions in binary form must reproduce the above copyright
notice, this list of conditions and the following disclaimer in the
documentation and/or other materials provided with the distribution.
* Neither the name of the Princeton University nor the
names of its contributors may be used to endorse or promote products
derived from this software without specific prior written permission.
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
---------------------------------------------------------*/
#include <iostream>
#include <fstream>
#include <vector>
#include <array>
#include <stdexcept>
#include <specmicp/reaction_path.hpp>
// Compute the supersaturation of C3S to obtain the kinetic rate curve r=r(SI)
// Data from Nicoleau et al. (2013)
//
// Nicoleau, L., Nonat, A., Perrey, D.:
// The di- and tricalcium silicate dissolutions
// Cement and Concrete Research 47(0), 14–30, 2013
const int nb_cells = 9;
const double Mc3s = 228.3;
using input_data_t = std::array<double, nb_cells>;
void read_csv_file(const std::string& filepath, std::vector<input_data_t>& vector_data)
{
std::ifstream datafile(filepath);
if (not datafile.is_open())
{
throw std::invalid_argument("Input file cannot be opened : " + filepath);
}
std::string buffer;
getline(datafile, buffer); // first line is headers
while (datafile.good())
{
input_data_t data;
for (int i= 0; i<nb_cells; ++i)
{
getline(datafile, buffer, ',');
//std::cout << buffer << std::endl;
try {
data[i] = std::stod(buffer);
}
catch (const std::invalid_argument& e)
{
throw std::invalid_argument("std : "+buffer);
}
}
vector_data.push_back(data);
}
}
double get_sursaturation(const input_data_t& input)
{
double m_nacl = 1e-3*input[2];
double m_caoh2 = 1e-3*input[3];
double m_naoh = 1e-3*input[4];
double m_cacl2 = 1e-3*input[5];
double m_c3s = input[1]/100/input[0]/Mc3s + 1e-3*input[6];
specmicp::database::Database database("../data/cemdata_specmicp.js");
std::shared_ptr<specmicp::database::DataContainer> data = database.get_database();
std::map<std::string, std::string> swapping ({
{"H[+]","HO[-]"},
{"Si(OH)4", "SiO(OH)3[-]"}
});
database.swap_components(swapping);
std::shared_ptr<specmicp::ReactionPathModel> model = std::make_shared<specmicp::ReactionPathModel>();
double m_water = 1.0;
model->amount_aqueous = {
{"H2O", specmicp::reaction_amount_t(m_water/data->molar_mass_basis(0), 0)},
{"Na[+]", specmicp::reaction_amount_t(m_naoh+m_nacl, 0)},
{"Cl[-]", specmicp::reaction_amount_t(2*m_cacl2, 0)},
{"Ca[2+]", specmicp::reaction_amount_t(m_cacl2, 0)},
{"HO[-]", specmicp::reaction_amount_t(m_naoh, 0)}
};
model->amount_minerals = {
{"C3S", specmicp::reaction_amount_t(m_c3s, 0)},
{"Portlandite", specmicp::reaction_amount_t(m_caoh2, 0)},
};
specmicp::ReactionPathDriver driver(model, data);
driver.dissolve_to_components();
Eigen::VectorXd x(data->nb_component+data->nb_mineral);
x(0) = m_water;
x.block(1, 0, data->nb_component-1, 1).setConstant(-2);
x.block(data->nb_component, 0, data->nb_mineral, 1).setConstant(0.);
specmicp::micpsolver::MiCPPerformance perf = driver.one_step(x);
if (perf.return_code != specmicp::micpsolver::MiCPSolverReturnCode::ResidualMinimized)
{
std::cout << "Error : problem not solved : return code " << (int) perf.return_code << std::endl;
}
return driver.get_current_solution().logIAP_kinetic("C3S");
}
int main()
{
std::vector<input_data_t> input;
//read_csv_file("data_test/data_nicoleau_c3sm.csv", input);
//read_csv_file("data_test/data_nicoleau_c3st1.csv", input);
read_csv_file("data_test/data_nicoleau_c3st2.csv", input);
// for (auto it=input.begin(); it!=input.end(); ++it)
// {
// for (auto its=it->begin(); its!=it->end(); ++its)
// {
// std::cout << *its << "\t";
// }
// std::cout << std::endl;
// }
for (auto it=input.begin(); it!=input.end(); ++it)
{
std::cout << get_sursaturation(*it) << "\t" << (*it)[7] << "\t" << (*it)[8] << std::endl;
}
return EXIT_SUCCESS;
}
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