| Class | Description |
|---|---|
| MeterEnthalpyVolume | |
| SimGCPMWaterMCNPT |
GCPM Water Monte Carlo NPT simulation in 3D.
|
| SimGCPMWaterMCNPT.GCPMWaterMCParam | |
| SimGCPMWaterMCNVT |
GCPM Water Monte Carlo NPT simulation in 3D.
|
| SimGCPMWaterMCNVT.GCPMWaterMCParam | |
| WertheimGCPM3PtEBondDecomp |
repulsive potential: energy of pair is greater than -3000cal/mol
attractive potential: energy of pair is less than -3000cal/mol
Wertheim's single attraction-site model of GCPM
Three Site model
e-bond in 3 body term is decomposed into eR and F
|
| WertheimGCPM3PtEBondDecomp.VirialAssociatingFluidParam | |
| WertheimGCPM3PtThreeSite |
repulsive potential: energy of pair is greater than -association energy(cal/mol)
attractive potential: energy of pair is less than -association energy(cal/mol)
Wertheim's three attraction-site model of GCPM
Three point diagram
Three Site model
|
| WertheimGCPM3PtThreeSite.VirialAssociatingFluidParam | |
| WertheimGCPM4PtEBondDecomp |
repulsive potential: energy of pair is greater than -2500cal/mol
attractive potential: energy of pair is less than -2500cal/mol
Wertheim's single attraction-site model of GCPM
Three Site model
e-bond in 4 body term is decomposed into eR and F
final revision Aug 2011
|
| WertheimGCPM4PtEBondDecomp.WertheimAssociatingFluidParam | |
| WertheimGCPM4PtEBondDecompFinal |
repulsive potential: energy of pair is greater than -3000cal/mol
attractive potential: energy of pair is less than -3000cal/mol
Wertheim's single attraction-site model of GCPM
Three Site model
e-bond in 4 body term is decomposed into eR and F
Flipping is applied in 28E calculation
final revision Aug 2011
|
| WertheimGCPM4PtEBondDecompFinal.VirialAssociatingFluidParam | |
| WertheimGCPM4PtThreeSite |
repulsive potential: energy of pair is greater than -association E(cal/mol)
attractive potential: energy of pair is less than -association E(cal/mol)
Wertheim's three attraction-site model of GCPM
4th order diagram
last revision Aug 2011
|
| WertheimGCPM4PtThreeSite.VirialAssociatingFluidParam | |
| WertheimGCPM4PtThreeSiteEDecompDirectSampling |
repulsive potential: energy of pair is greater than -association E(cal/mol)
attractive potential: energy of pair is less than -association E(cal/mol)
Wertheim's three attraction-site model of GCPM
Direct Sampling
Non-additive 4th order diagram
|
| WertheimGCPM4PtThreeSiteEDecompDirectSampling.VirialAssociatingFluidParam |