Theoretical Chemistry Accounts, ( ISI ), Volume (127), No (11), Year (2010-11) , Pages (573-585)

Title : ( Computation of some thermodynamics, transport, structural properties, and new equation of state for fluid neon using a new intermolecular potential from molecular dynamics simulation )

Authors: M. Abbaspour , Elaheh Kafshdare Goharshadi ,

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A new pair potential energy function of neon has been determined via the inversion of reduced viscosity collision integrals at zero pressure and fitted to obtain an analytical potential form. The pair potential reproduces the second virial coefficient, viscosity, thermal conductivity, and self-diffusion coefficient of neon in a good accordance with experimental data over wide ranges of temperature and density. We have also performed molecular dynamics simulation to obtain some thermodynamics, transport, and structural properties of fluid neon at different temperatures and densities using our calculated pair potential supplemented by quantum corrections following the Feynman– Hibbs approach. The significance of this work is that the three-body expression of Wang and Sadus (J Chem Phys 125:144509–1, 2006) can be used to improve the prediction of the pressures of neon without requiring an expensive three-body calculation. The molecular dynamics simulation of neon has been also used to determine a new equation of state for neon. Our results are in a good agreement with experiment and literature values.

Keywords

, Inversion method , Potential energy function, Second virial coefficient, Viscosity , Thermal conductivity, Self-diffusion coefficient , Molecular dynamics simulation, Quantum corrections , Feynman–Hibbs approach , Three-body interactions , Equation of
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@article{paperid:1018185,
author = {M. Abbaspour and Kafshdare Goharshadi, Elaheh},
title = {Computation of some thermodynamics, transport, structural properties, and new equation of state for fluid neon using a new intermolecular potential from molecular dynamics simulation},
journal = {Theoretical Chemistry Accounts},
year = {2010},
volume = {127},
number = {11},
month = {November},
issn = {1432-881x},
pages = {573--585},
numpages = {12},
keywords = {Inversion method ; Potential energy function; Second virial coefficient; Viscosity ; Thermal conductivity; Self-diffusion coefficient ; Molecular dynamics simulation; Quantum corrections ; Feynman–Hibbs approach ;Three-body interactions ; Equation of state},
}

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%0 Journal Article
%T Computation of some thermodynamics, transport, structural properties, and new equation of state for fluid neon using a new intermolecular potential from molecular dynamics simulation
%A M. Abbaspour
%A Kafshdare Goharshadi, Elaheh
%J Theoretical Chemistry Accounts
%@ 1432-881x
%D 2010

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