A polarizable model for ethylene oxide.
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 of Lennard-Jones and Coulomb 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.
Mountain
Raymond D
RD
Physical and Chemical Properties Division, Chemical Science and Technology Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8380, USA. RMountain@nist.gov