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Publication Citation: A Polarizable Model for Ethylene Oxide

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Author(s): Raymond D. Mountain;
Title: A Polarizable Model for Ethylene Oxide
Published: June 18, 2005
Abstract: A series of interaction models for ethylene oxide are developed for use in molecular simulation of the thermal properties of both the gas and liquid phases. While it is possible to develop nonpolarizable models to accurately generate either the gas or liquid properties separately, it was not possible to do so using a single model for both phases. A polarizable, rigid all-atom model was developed that reproduces the temperature dependence of the second virial coefficient B(T) and the pressure of the liquid at ambient conditions. The model consists Lennard-Jones plus Couloumb interactions between intermolecular atomic sites plus a scalar polarizability located at the midpoint of the line joining the carbon sites. The electrostatic charges and the polarizability are set to match the experimentally determined dipole and quadrupole moments and the molecular polarizability.
Citation: Journal of Physical Chemistry B
Volume: 109
Issue: 27
Pages: pp. 13352 - 13355
Keywords: equation of state;ethylene oxide;interaction potential;molecular dynamics;polarizability;virial coefficient
Research Areas: Physics
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