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.
Skip Nav Destination
Article navigation
1 December 1999
Research Article|
December 01 1999
New intermolecular potential models for benzene and cyclohexane
Jeffrey R. Errington;
Jeffrey R. Errington
School of Chemical Engineering, Cornell University, Ithaca, New York 14853
Institute for Physical Science and Technology, and Department of Chemical Engineering, University of Maryland, College Park, Maryland 20742
Search for other works by this author on:
Athanassios Z. Panagiotopoulos
Athanassios Z. Panagiotopoulos
School of Chemical Engineering, Cornell University, Ithaca, New York 14853
Institute for Physical Science and Technology, and Department of Chemical Engineering, University of Maryland, College Park, Maryland 20742
Search for other works by this author on:
J. Chem. Phys. 111, 9731–9738 (1999)
Article history
Received:
July 23 1999
Accepted:
August 18 1999
Citation
Jeffrey R. Errington, Athanassios Z. Panagiotopoulos; New intermolecular potential models for benzene and cyclohexane. J. Chem. Phys. 1 December 1999; 111 (21): 9731–9738. https://doi.org/10.1063/1.480308
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Related Content
Solvent–solute interactions and the Raman CH stretching spectrum of cyclohexane- d 11 . II. Density dependence in supercritical carbon dioxide
J. Chem. Phys. (January 1999)
Heat capacity anomaly near the critical point of aniline-cyclohexane
J. Chem. Phys. (September 1998)
Phase equilibria of the modified Buckingham exponential-6 potential from Hamiltonian scaling grand canonical Monte Carlo
J. Chem. Phys. (July 1998)