doublereal LatticePhase::
enthalpy_mole() const {
doublereal p0 = m_spthermo->refPressure();
return GasConstant * temperature() *
mean_X(&enthalpy_RT_ref()[0])
+ (pressure() - p0)/molarDensity();
}
void StoichSubstanceSSTP::getEnthalpy_RT(doublereal* hrt) const
{
getEnthalpy_RT_ref(hrt);
doublereal RT = GasConstant * temperature();
doublereal presCorrect = (m_press - m_p0) / molarDensity();
hrt[0] += presCorrect / RT;
}
void IdealGasPhase::getStandardVolumes(doublereal* vol) const
{
double tmp = 1.0 / molarDensity();
for (size_t k = 0; k < m_kk; k++) {
vol[k] = tmp;
}
}
void IdealGasPhase::getPartialMolarVolumes(doublereal* vbar) const
{
double vol = 1.0 / molarDensity();
for (size_t k = 0; k < m_kk; k++) {
vbar[k] = vol;
}
}
void LatticePhase::_updateThermo() const {
doublereal tnow = temperature();
if (fabs(molarDensity() - m_molar_density)/m_molar_density > 0.0001) {
throw CanteraError("_updateThermo","molar density changed from "
+fp2str(m_molar_density)+" to "+fp2str(molarDensity()));
}
if (m_tlast != tnow) {
m_spthermo->update(tnow, &m_cp0_R[0], &m_h0_RT[0],
&m_s0_R[0]);
m_tlast = tnow;
for (size_t k = 0; k < m_kk; k++) {
m_g0_RT[k] = m_h0_RT[k] - m_s0_R[k];
}
m_tlast = tnow;
}
}
void LatticePhase::getEnthalpy_RT(doublereal* hrt) const {
const array_fp& _h = enthalpy_RT_ref();
std::copy(_h.begin(), _h.end(), hrt);
doublereal tmp = (pressure() - m_p0) / (molarDensity() * GasConstant * temperature());
for (size_t k = 0; k < m_kk; k++) {
hrt[k] += tmp;
}
}
doublereal LatticeSolidPhase::intEnergy_mole() const {
_updateThermo();
doublereal ndens, sum = 0.0;
int n;
for (n = 0; n < m_nlattice; n++) {
ndens = m_lattice[n]->molarDensity();
sum += ndens * m_lattice[n]->intEnergy_mole();
}
return sum/molarDensity();
}
void ConstDensityThermo::getChemPotentials(doublereal* mu) const {
doublereal vdp = (pressure() - m_spthermo->refPressure())/
molarDensity();
doublereal xx;
doublereal rt = temperature() * GasConstant;
const array_fp& g_RT = gibbs_RT();
for (int k = 0; k < m_kk; k++) {
xx = fmaxx(SmallNumber, moleFraction(k));
mu[k] = rt*(g_RT[k] + log(xx)) + vdp;
}
}
void LatticeSolidPhase::getStandardChemPotentials(doublereal* mu0) const {
_updateThermo();
int n;
int strt = 0;
double dratio;
for (n = 0; n < m_nlattice; n++) {
dratio = m_lattice[n]->molarDensity()/molarDensity();
m_lattice[n]->getStandardChemPotentials(mu0+strt);
scale(mu0 + strt, mu0 + strt + m_lattice[n]->nSpecies(), mu0 + strt, dratio);
strt += m_lattice[n]->nSpecies();
}
}
doublereal ConstDensityThermo::intEnergy_mole() const {
doublereal p0 = m_spthermo->refPressure();
return GasConstant * temperature() *
mean_X(&enthalpy_RT()[0])
- p0/molarDensity();
}
void StoichSubstance::getIntEnergy_RT_ref(doublereal* urt) const
{
_updateThermo();
urt[0] = m_h0_RT - m_p0 / molarDensity() / RT();
}
doublereal StoichSubstance::enthalpy_mole() const
{
return intEnergy_mole() + m_press / molarDensity();
}
int main(int argc, char **args) {
double maxdepth;
double maxtime;
double vertlayer;
double timestep;
double surfacerate;
double surfacepressure;
double c13diffusivityfactor;
double c13prodfactor;
double tortuosity;
double qfactor;
double dao;
double d;
double A0;
double TAverage;
Delta13CSimulation sim;
//Read the config-file
readConfig(&maxdepth, &maxtime, &vertlayer, ×tep, &surfacerate, &surfacepressure, &c13diffusivityfactor, &tortuosity, &qfactor, &dao, &d, &A0, &TAverage, &c13prodfactor);
//Initialize the simulation
printf("Initialize the parameters, allocate memory...\n");
initialize(&sim, maxdepth, maxtime, vertlayer, timestep, surfacerate, surfacepressure, 1, tortuosity, qfactor, dao, 1, "12C");
printf("Done!\n");
//Calculate the temperature matrix
printf("Calculating the temperature matrix ... \n");
temperature(&sim, d, A0, TAverage);
printf("Done!\n");
//Calculate the diffusivity matrix
printf("Calculating the diffusivities ... \n");
diffusivity(&sim);
printf("Done!\n");
//Calculate the CO2 profile
printf("Calculating the CO2 profiles ... \n");
co2Production(&sim, VARIABLEPROD);
printf("Done!\n");
//Calculate vertical fluxes, the molar density and the delta 13 C
for(int timeStep = 0; timeStep < sim.timeIndexMax; timeStep++) {
for(int depthStep = 0; depthStep < sim.depthIndexMax; depthStep++) {
verticalFlux(&sim, depthStep, timeStep);
molarDensity(&sim, depthStep, timeStep, AIRFILLEDPOROSITY);
}
delta13cSurfaceFlux(&sim, timeStep);
}
//Write the results to the HDD
//printf("Writing results to the HDD ... \n");
//writeToFile(&sim);
//writeToFile(&sim2);
//printf("Done!\n");
//Deallocate the memory
printf("Deallocating arrays ... \n");
cleaning(&sim, -1);
printf("Done!\n");
return 0;
}
/*
* Molar internal energy or the reference state at the current
* temperature, T (J/kmol).
* For an incompressible,
* stoichiometric substance, the molar internal energy is
* independent of pressure. Since the thermodynamic properties
* are specified by giving the standard-state enthalpy, the
* term \f$ P_0 \hat v\f$ is subtracted from the specified molar
* enthalpy to compute the molar internal energy.
*
* Note, this is equal to the standard state internal energy
* evaluated at the reference pressure.
*/
void StoichSubstanceSSTP::getIntEnergy_RT_ref(doublereal* urt) const {
_updateThermo();
doublereal RT = GasConstant * temperature();
doublereal PV = m_p0 / molarDensity();
urt[0] = m_h0_RT[0] - PV / RT;
}
void MineralEQ3::getEnthalpy_RT(doublereal* hrt) const
{
getEnthalpy_RT_ref(hrt);
doublereal presCorrect = (m_press - m_p0) / molarDensity();
hrt[0] += presCorrect / RT();
}
void MineralEQ3::getIntEnergy_RT_ref(doublereal* urt) const
{
_updateThermo();
urt[0] = m_h0_RT - m_p0 / molarDensity() / RT();
}
void StoichSubstanceSSTP::getIntEnergy_RT(doublereal* urt) const
{
_updateThermo();
urt[0] = m_h0_RT[0] - m_p0 / molarDensity() / (GasConstant * temperature());
}
doublereal StoichSubstance::intEnergy_mole() const
{
_updateThermo();
return GasConstant * temperature() * m_h0_RT[0]
- m_p0 / molarDensity();
}
void LatticePhase::getParameters(int& n, doublereal* const c) const
{
c[0] = molarDensity();
n = 1;
}
void StoichSubstance::getPartialMolarVolumes(doublereal* vbar) const
{
vbar[0] = 1.0 / molarDensity();
}
doublereal LatticePhase::enthalpy_mole() const
{
return RT() * mean_X(enthalpy_RT_ref()) +
(pressure() - m_Pref)/molarDensity();
}
void MetalSHEelectrons::getIntEnergy_RT_ref(doublereal* urt) const
{
_updateThermo();
urt[0] = m_h0_RT - m_p0 / molarDensity() / RT();
}
doublereal IdealSolidSolnPhase::enthalpy_mole() const
{
doublereal htp = GasConstant * temperature() * mean_X(enthalpy_RT_ref());
return htp + (pressure() - m_Pref)/molarDensity();
}
void StoichSubstance::getStandardVolumes(doublereal* vol) const
{
vol[0] = 1.0 / molarDensity();
}
/*
* Molar internal energy (J/kmol).
* For an incompressible,
* stoichiometric substance, the molar internal energy is
* independent of pressure. Since the thermodynamic properties
* are specified by giving the standard-state enthalpy, the
* term \f$ P_0 \hat v\f$ is subtracted from the specified molar
* enthalpy to compute the molar internal energy.
*/
void MineralEQ3::getIntEnergy_RT(doublereal* urt) const {
_updateThermo();
doublereal RT = GasConstant * temperature();
doublereal PV = m_p0 / molarDensity();
urt[0] = m_h0_RT[0] - PV / RT;
}
doublereal ConstDensityThermo::standardConcentration(int k) const {
return molarDensity();
}
doublereal Phase::molarVolume() const
{
return 1.0/molarDensity();
}
doublereal ConstDensityThermo::logStandardConc(int k) const {
return log(molarDensity());
}
void MetalSHEelectrons::getIntEnergy_RT_ref(doublereal* urt) const
{
_updateThermo();
doublereal RT = GasConstant * temperature();
urt[0] = m_h0_RT[0] - m_p0 / molarDensity() / RT;
}
void StoichSubstance::getEnthalpy_RT(doublereal* hrt) const
{
getEnthalpy_RT_ref(hrt);
doublereal presCorrect = (m_press - m_p0) / molarDensity();
hrt[0] += presCorrect / RT();
}