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added option for CCM model where capacitance is sqrt(IS)/alpha #50

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Merged
gdmiron merged 1 commit into from
Jan 15, 2026
Merged

added option for CCM model where capacitance is sqrt(IS)/alpha #50

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2 changes: 1 addition & 1 deletion GEMS3K/ipm_chemical.cpp
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Expand Up @@ -523,7 +523,7 @@ case DC_SCM_SPECIES:
}
}
}
else if( pm.SCM[k][ist] == SC_BSM || pm.SCM[k][ist] == SC_CCM )
else if( pm.SCM[k][ist] == SC_BSM || pm.SCM[k][ist] == SC_CCM || pm.SCM[k][ist] == SC_ISCCM )
{ // Basic Stern model, Christl & Kretzschmar, 1999
// New CD version of TLM added 25.10.2004
if( fabs( CD0 ) > 1e-20 && fabs( CDb ) > 1e-20 )
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10 changes: 8 additions & 2 deletions GEMS3K/ipm_chemical2.cpp
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Expand Up @@ -595,9 +595,10 @@ void TMultiBase::IS_EtaCalc()
pm.XetaB[k][ist] += pm.X[j]*Ez;
pm.XetaA[k][ist] += pm.X[j]*CD0; // added for testing
}
else if( pm.SCM[k][ist] == SC_CCM )
else if( pm.SCM[k][ist] == SC_CCM || pm.SCM[k][ist] == SC_ISCCM )
{ // Added 25.07.03 to implement the extended CCM Nilsson ea 1996
// New CD version of BSM added 25.10.2004
// 2026 SC_ISCCM uses dependcy of capacity with IS C = sqrt(IS)/alpha, alpha is given instead of capacity
pm.XetaB[k][ist] += pm.X[j] * CDb;
pm.XetaA[k][ist] += pm.X[j] * CD0;
}
Expand Down Expand Up @@ -697,6 +698,7 @@ TMultiBase::GouyChapman( long int, long int, long int k )
switch( pm.SCM[k][ist] )
{
case SC_CCM: // Constant-Capacitance Model Schindler, extension Nilsson
case SC_ISCCM: // 2026 SC_ISCCM uses dependcy of capacity with IS C = sqrt(IS)/alpha, alpha is given instead of capacity
SigA = pm.Xetaf[k][ist] + XetaA[ist];
SigDDL = -SigA - XetaB[ist];
SigB = XetaB[ist];
Expand Down Expand Up @@ -796,9 +798,13 @@ TMultiBase::GouyChapman( long int, long int, long int k )
pm.XpsiB[k][ist] = PsiD;
break;
case SC_CCM: // Constant-Capacitance Model Schindler, ext. Nilsson
case SC_ISCCM: // 2026 SC_ISCCM uses dependcy of capacity with IS C = sqrt(IS)/alpha, alpha is given instead of capacity
if( pm.XcapB[k][ist] > 0.001 )
{ // Classic CCM Schindler with inner-sphere species only
PsiA = SigA / pm.XcapA[k][ist];
if (pm.SCM[k][ist] == SC_ISCCM)
PsiA = SigA / (sqrt(I)/pm.XcapA[k][ist]);
else
PsiA = SigA / pm.XcapA[k][ist];
if( fabs( PsiA ) > 0.7 ) // truncated 0-plane potential
{
PsiA = PsiA<0? -0.7: 0.7;
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2 changes: 1 addition & 1 deletion GEMS3K/ipm_simplex.cpp
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Expand Up @@ -56,7 +56,7 @@ void TMultiBase::AutoInitialApproximation( )
for( i=0; i<pm.N; i++)
DU[i+Q] = 0.;
EPS = base_param()->EPS; // 13.10.00 KC DK
GZ = 1./EPS;
GZ = 1./EPS;

T=0; // Calcuation of all non-zero values in A and G arrays
for(i=0;i<pm.L;i++)
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2 changes: 1 addition & 1 deletion GEMS3K/m_const_base.h
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Expand Up @@ -253,7 +253,7 @@ enum sorption_control {
// EDL interface models - separate for site types in v. 3.1
SC_DDLM = 'D', SC_CCM = 'C', SC_TLM = 'T', SC_MTL = 'M',
SC_MXC = 'E', SC_NNE = 'X', SC_IEV = 'I', SC_BSM = 'S',
SC_3LM = '3', SC_NOT_USED = 'N',
SC_3LM = '3', SC_NOT_USED = 'N', SC_ISCCM = 'P',

// Methods of Surface Activity Terms calculation
SAT_COMP = 'C', SAT_NCOMP = 'N', SAT_SOLV = 'S', SAT_INDEF = 'I',
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