Computation of some thermodynamics, transport, structural properties, and new equation of state for fluid methane using two-body and three-body intermolecular potentials from molecular dynamics simulation |
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Authors: | M. Abbaspour |
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Affiliation: | Department of Chemistry, Sabzevar Tarbiat Moallem University, Sabzevar, Iran |
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Abstract: | Molecular dynamics simulation has been performed to obtain pressure, radial distribution function, and self-diffusion coefficient of fluid methane using one site OPLS (optimized potentials for liquid simulations), five sites OPLS-SITE, and two-body HFD (Hartree-Fock dispersion)-like potentials. To take higher-body forces into account, three-body potential of Hauschild and Prausnitz (1993) has been used with the two-body HFD-like potential. The significance of this work is that the three-body potential of Hauschild and Prausnitz extended as a function of density and temperature and used with the HFD-like potential to improve the prediction of the results of pressure of fluid methane without requiring an expensive three-body calculation. The molecular dynamics simulation of methane has been also used to determine a new equation of state. The results are in a good agreement with experimental and theoretical values. |
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Keywords: | Potential energy function Three-body interactions Molecular dynamics simulation Equation of state |
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