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A Polarizable Model for Ethylene Oxide

Published

Author(s)

Raymond D. Mountain

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

Keywords

equation of state, ethylene oxide, interaction potential, molecular dynamics, polarizability, virial coefficient

Citation

Mountain, R. (2005), A Polarizable Model for Ethylene Oxide, Journal of Physical Chemistry B, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=832056 (Accessed April 15, 2024)
Created June 18, 2005, Updated February 19, 2017