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7953049 
Journal Article 
New intermolecular potential models for benzene and cyclohexane 
Errington, JR; Panagiotopoulos, AZ 
1999 
Yes 
Journal of Chemical Physics
ISSN: 0021-9606
EISSN: 1089-7690 
111 
21 
9731-9738 
English 
WOS:000083685400038 
New intermolecular potential models for benzene and cyclohexane have been developed, parameterized to the vapor-liquid coexistence properties. The models utilize the Buckingham exponential-6 potential to describe nonbonded interactions. Histograms reweighting grand canonical Monte Carlo methods were used to obtain the model parameters. A new algorithm for insertion of molecules with complex molecular architectures or stiff intramolecular constraints has been developed. The algorithm is based on the creation of a reservoir of ideal chains from which structures are selected for insertion during a simulation run. The new potential models reproduce the experimental saturated liquid densities and vapor pressures to within average absolute deviations of 0.3% and 2.2%, respectively. Critical parameters are also in good agreement with experiment. The infinite dilution behavior of these two cyclic molecules in water was studied. A combination of Widom insertion and expanded ensemble techniques were used to determine the Henry's law constant of benzene and cyclohexane in water. The results obtained have qualitatively correct temperature dependence. However, the Henry's constant of benzene in water is overestimated and that of cyclohexane is underestimated at all temperatures by approximately a factor of 3. 1999 American Institute of Physics.