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Merge commit 'e18e1ec6be5107e051f99e41103638c907b1eaf5'

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Darth Vader 2020-02-22 03:17:53 +00:00
commit 89ca3d279f
2 changed files with 64 additions and 69 deletions
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1
phreeqcpp/Phreeqc.h
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@ -1066,6 +1066,7 @@ public:
LDBLE calc_vm_Cl(void);
int multi_D(LDBLE DDt, int mobile_cell, int stagnant);
LDBLE find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant);
void calc_b_ij(int icell, int jcell, int k, LDBLE b_i, LDBLE b_j, LDBLE g_i, LDBLE g_j, LDBLE free_i, LDBLE free_j, int stagnant);
void diffuse_implicit(LDBLE DDt, int stagnant);
int fill_spec(int cell_no, int ref_cell);
LDBLE moles_from_redox_states(cxxSolution *sptr, const char *name);

132
phreeqcpp/transport.cpp
View File

@ -3664,6 +3664,46 @@ fill_m_s(struct J_ij *l_J_ij, int l_J_ij_count_spec, int icell, int stagnant)
}
return (OK);
}
/* ---------------------------------------------------------------------- */
void Phreeqc::
calc_b_ij(int icell, int jcell, int k, LDBLE b_i, LDBLE b_j, LDBLE g_i, LDBLE g_j, LDBLE free_i, LDBLE free_j, int stagnant)
/* ---------------------------------------------------------------------- */
{
ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) * b_j * (free_j + g_j) / (b_i * (free_i + g_i) + b_j * (free_j + g_j));
// At filterends, concentrations of ions change step-wise to the DL.
// We take the harmonic mean for f_free, the average for the DL.
if (ct[icell].v_m[k].z)
{
if (!g_i && g_j)
{
ct[icell].v_m[k].b_ij = free_j * b_i * b_j / (b_i + b_j) +
b_i * (1 - free_j) / 4 + b_j * g_j / 4;
}
else if (g_i && !g_j)
ct[icell].v_m[k].b_ij = free_i * b_i * b_j / (b_i + b_j) +
b_j * (1 - free_i) / 4 + b_i * g_i / 4;
}
// for boundary cells...
if (stagnant > 1)
{ /* for a diffusion experiment with well-mixed reservoir in cell 3 and the last stagnant cell,
and with the mixf * 2 for the boundary cells in the input... */
if (icell == 3 && !g_i && g_j)
ct[icell].v_m[k].b_ij = b_j * (free_j + g_j) / 2;
else if (jcell == all_cells - 1 && !g_j && g_i)
ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) / 2;
}
else
{
if (icell == 0 || (icell == count_cells + 1 && jcell == count_cells + count_cells + 1))
ct[icell].v_m[k].b_ij = b_j * (free_j + g_j);
else if (icell == count_cells && jcell == count_cells + 1)
ct[icell].v_m[k].b_ij = b_i * (free_i + g_i);
}
if (ct[icell].v_m[k].z)
ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * ct[icell].v_m[k].z;
return;
}
/* ---------------------------------------------------------------------- */
LDBLE Phreeqc::
find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
@ -4142,7 +4182,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z];
else
{
dum1 = it_sc->Get_mass_water() / mass_water_bulk_x;
dum1 = it_sc->Get_mass_water() / t_aq2;
dum2 = it_sc->Get_z_gMCD_map()[1] / dum1;
g_j += pow(dum2, ct[icell].v_m[k].z) * dum1;
}
@ -4152,32 +4192,18 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
}
}
b_i = A1 * sol_D[icell].spec[i].Dwt * (f_free_i + g_i / ct[icell].visc1);
b_j = A2 * (f_free_j + g_j / ct[icell].visc2);
if (icell == count_cells && !stagnant)
ct[icell].v_m[k].b_ij = b_i;
else if (icell == all_cells - 1 && stagnant)
ct[icell].v_m[k].b_ij = b_i / 2; /* with the mixf *= 2 for this 'reservoir' cell in the input */
b_i = A1 * sol_D[icell].spec[i].Dwt;
b_j = A2;
if (sol_D[icell].tk_x == sol_D[jcell].tk_x)
b_j *= sol_D[icell].spec[i].Dwt;
else
{
if (sol_D[icell].tk_x == sol_D[jcell].tk_x)
b_j *= sol_D[icell].spec[i].Dwt;
else
{
dum2 = sol_D[icell].spec[i].Dwt / sol_D[icell].viscos_f;
dum2 *= exp(sol_D[icell].spec[i].dw_t / sol_D[jcell].tk_x - sol_D[icell].spec[i].dw_t / sol_D[icell].tk_x);
dum2 *= sol_D[jcell].viscos_f;
b_j *= dum2;
}
ct[icell].v_m[k].b_ij = b_i * b_j / (b_i + b_j);
if (icell == 0 && !stagnant)
ct[icell].v_m[k].b_ij = b_j;
else if (icell == 3 && stagnant && !g_i && g_j)
ct[icell].v_m[k].b_ij = b_j / 2; /* with the mixf *= 2 for stagnant cell 3 in the input */
dum2 = sol_D[icell].spec[i].Dwt / sol_D[icell].viscos_f;
dum2 *= exp(sol_D[icell].spec[i].dw_t / sol_D[jcell].tk_x - sol_D[icell].spec[i].dw_t / sol_D[icell].tk_x);
dum2 *= sol_D[jcell].viscos_f;
b_j *= dum2;
}
if (ct[icell].v_m[k].z)
ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * ct[icell].v_m[k].z;
calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant);
k++;
}
@ -4249,7 +4275,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z];
else
{
dum1 = it_sc->Get_mass_water() / mass_water_bulk_x;
dum1 = it_sc->Get_mass_water() / t_aq1;
dum2 = it_sc->Get_z_gMCD_map()[1] / dum1;
g_i += pow(dum2, ct[icell].v_m[k].z) * dum1;
}
@ -4266,31 +4292,18 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
g_j *= sol_D[jcell].spec[j].erm_ddl;
}
}
b_i = A1 * (f_free_i + g_i / ct[icell].visc1);
b_j = A2 * sol_D[jcell].spec[j].Dwt * (f_free_j + g_j / ct[icell].visc2);
if (icell == 0 && !stagnant)
ct[icell].v_m[k].b_ij = b_j;
else if (icell == 3 && stagnant && g_j && !g_i)
ct[icell].v_m[k].b_ij = b_j / 2; /* with the mixf *= 2 for 'reservoir' cell 3 in the input */
b_i = A1;
b_j = A2 * sol_D[jcell].spec[j].Dwt;
if (sol_D[icell].tk_x == sol_D[jcell].tk_x)
b_i *= sol_D[jcell].spec[j].Dwt;
else
{
if (sol_D[icell].tk_x == sol_D[jcell].tk_x)
b_i *= sol_D[jcell].spec[j].Dwt;
else
{
dum2 = sol_D[jcell].spec[j].Dwt / sol_D[jcell].viscos_f;
dum2 *= exp(sol_D[jcell].spec[j].dw_t / sol_D[icell].tk_x - sol_D[jcell].spec[j].dw_t / sol_D[jcell].tk_x);
dum2 *= sol_D[icell].viscos_f;
b_i *= dum2;
}
ct[icell].v_m[k].b_ij = b_i * b_j / (b_i + b_j);
if (icell == count_cells && !stagnant)
ct[icell].v_m[k].b_ij = b_i;
else if (jcell == all_cells - 1 && stagnant && !g_j && g_i)
ct[icell].v_m[k].b_ij = b_i / 2; /* with the mixf * 2 for this 'reservoir' cell in the input */
dum2 = sol_D[jcell].spec[j].Dwt / sol_D[jcell].viscos_f;
dum2 *= exp(sol_D[jcell].spec[j].dw_t / sol_D[icell].tk_x - sol_D[jcell].spec[j].dw_t / sol_D[jcell].tk_x);
dum2 *= sol_D[icell].viscos_f;
b_i *= dum2;
}
if (ct[icell].v_m[k].z)
ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * ct[icell].v_m[k].z;
calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant);
k++;
}
@ -4373,28 +4386,9 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
g_j *= sol_D[jcell].spec[j].erm_ddl;
}
}
b_i = A1 * sol_D[icell].spec[i].Dwt * (f_free_i + g_i / ct[icell].visc1);
b_j = A2 * sol_D[jcell].spec[j].Dwt * (f_free_j + g_j / ct[icell].visc2);
ct[icell].v_m[k].b_ij = b_i * b_j / (b_i + b_j);
// but for boundary cells...
if (stagnant > 1)
{ /* for a diffusion experiment with well-mixed reservoir in cell 3 and the last stagnant cell,
and with the mixf * 2 for the boundary cells in the input... */
if (icell == 3 && !g_i && g_j)
ct[icell].v_m[k].b_ij = b_j / 2;
else if (jcell == all_cells - 1 && !g_j && g_i)
ct[icell].v_m[k].b_ij = b_i / 2;
}
else
{
if (icell == 0 || (icell == count_cells + 1 && jcell == count_cells + count_cells + 1))
ct[icell].v_m[k].b_ij = b_j;
else if (icell == count_cells && jcell == count_cells + 1)
ct[icell].v_m[k].b_ij = b_i;
}
if (ct[icell].v_m[k].z)
ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * ct[icell].v_m[k].z;
b_i = A1 * sol_D[icell].spec[i].Dwt;
b_j = A2 * sol_D[jcell].spec[j].Dwt;
calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant);
//ddlm = sol_D[jcell].spec[j].lm - sol_D[icell].spec[i].lm; // appt: this could give an incorrect large factor for implicit
//if (fabs(ddlm) > 1e-10)