These pages provide links to computational methodologies and intermolecular potentials for simulation-based calculations of the phase behavior of fluids developed at Cornell and Maryland in the late 1990's.
| System | Potential Description | Literature Citation |
| O2 , N2 | 2-site LJ 12-6 | Unpublished data of P. Baranello, Cornell U. (1997). |
| Cl2 , F2 | 2-site LJ 12-6 | Galassi and Tildesley, Molecular Simulation, 13, 11-24 (1994). |
| CO2 | 3-site LJ 12-6 + partial charges | EMP2 potential of Harris and Yung, J. Phys. Chem. 99, 12021 (1995) |
| CH3OH | 3-site LJ 12-6 + partial charges | Haughney et al., J. Phys. Chem., 91,
4934 (1987) van Leeuwen and Smit., J. Phys. Chem., 99, 1831 (1995). |
| H2O | Exp-6 + partial charges | J.R. Errington and A.Z. Panagiotopoulos, J. Phys. Chem. B, 102, 7470 - 75 (1998). |
| n-alkanes | Exp-6, united atom | J.R. Errington and A.Z. Panagiotopoulos, J. Phys. Chem. B., 103, 6314-22 (1999). |
| benzene and cyclohexane | Exp-6, united atom | J.R. Errington and A.Z. Panagiotopoulos, J. Chem. Phys.., accepted for publication (1999). |
| H2O + (CH4 or C2H6) | SPC/E + TRAPPE | J.R. Errington, G.C. Boulougouris, I.G. Economou, A.Z. Panagiotopoulos and D.N. Theodorou, J. Phys. Chem. B, 102, 8865-73 (1998). |
| n-C5H12+CH4, C2H6+CO2, C3H8+CO2, n-C5H12+CO2, H2O+C2H6 , CH3OH+n-C6H14, CH3OH + CO2 | Exp-6, + partial charges | J.J. Potoff, J.R. Errington and A.Z. Panagiotopoulos, Molec. Phys., accepted for publication (1999). |
| Gibbs Ensemble MC | Simulation in two regions for quick calculation of phase behavior; moderate accuracy |
| Grand Canonical MC | Simulations in the µ1µ2...VT ensemble; produces histograms of (N1,N2,..E) |
| Data analysis programs for GCMC | Processing of histograms to obtain the equation of state, phase behavior and critical points |
Last modified: 01/29/09