Physical Properties at the Base for the Development of an All-Atom Force Field for Ethylene Glycol

• Type: Article in International Scientific Journal
• Date: 2011

Authors

Borys Szefczyk (Author) Other; Natalia N D S Cordeiro (Author) FCUP

Journal

Title: Journal of Physical Chemistry B

Vol. 115

Pages: 3013-3019

ISSN: 1520-6106

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 37 Citations

Scopus - 36 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-002-T4N

DOI: 10.1021/jp109914s

Abstract (EN): Ethylene glycol, the simplest of the diols, is a popular solvent, an antifreeze agent, a coolant, and a precursor in polymer production. In molecular modeling it is a model compound used to develop potentials for complex systems, like sugars. Despite the fact that many force fields for ethylene glycol exist in the literature, only few of them have been designed to reproduce the macroscopic properties of glycol and its mixtures, and rather more attention has been paid to the microscopic structure of the liquid. Those potentials that reproduce the properties accurately,apply also nonstandard fudge factors, therefore are not fully compatible with any popular force field. In this paper, we present a new potential for ethylene glycol, based on the OPLS all-atom force field and fully compatible with it, as well as with popular models for water. This potential is carefully validated against a broad range of physical properties measured experimentally and published in the literature. These properties include the density, expansion coefficient, compressibility, enthalpy of vaporization, surface tension, self-diffusion coefficient, and viscosity. Therefore, the potential presented here may be used in simulations of not only pure glycol but also mixtures with water, organic solvents, ionic liquids, phase interfaces, etc.

Language: English

Type (Professor's evaluation): Scientific