× Updated! Potentials that share interactions are now listed as related models.


Citation: C.L. Kong, and M.R. Chakrabarty (1973), "Combining rules for intermolecular potential parameters. III. Application to the exp 6 potential", The Journal of Physical Chemistry, 77(22), 2668-2670. DOI: 10.1021/j100640a019.
Abstract: A set of combining rules for intermolecular pair potentials recently formulated and shown to be satisfactory for both the Lennard-Jones (12-6) potential and the Morse potential is applied to the exp 6 potential. Examination of the transport properties of the noble gas systems indicates that the same combining rules are also satisfacory for the exp 6 potential and, in fact, superior to the other combining rules previously suggested for the exp 6 potential model.
Citation: W. Hogervorst (1971), "Transport and equilibrium properties of simple gases and forces between like and unlike atoms", Physica, 51(1), 77-89. DOI: 10.1016/0031-8914(71)90138-8.
Abstract: A reanalysis of the transport and equilibrium properties of simple gases was performed in order to obtain more reliable parameter values for two models describing the interatomic potential, the Lennard-Jones (12-6) model and the (exp-6) model. New parameter values for the like interactions were derived from recent accurate viscosity measurements, with an exception for helium. The parameter values for the (exp-6) model differ considerably from the commonly used values given by Mason. The description of the transport properties of neon, argon, krypton and xenon is in general improved with these new parameter values. However, the description of the second virial coefficient of the considered gases with the parameter values from transport properties is rather poor. The parameter values for the unlike interactions could be calculated with several combination rules, confirming the results obtained from recent diffusion measurements in noble-gas mixtures.

Notes: The exp-6 pair potential has an exponential repulsive term and 1/6 power attractive term. Parameters due to W. Hogervorst for pure Ar and Ne are used. A mixing rule suggested by C. L. Kong and M. R. Chakrabarty is used to compute parameters for cross-interactions between Ar and Ne.

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Notes: Listing found at https://openkim.org.
Date Created: October 5, 2010 | Last updated: June 09, 2022