Physical Properties at the Base for the Development of an All-Atom Force Field for Ethylene Glycol
Citations Over TimeTop 22% of 2011 papers
Abstract
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.
Related Papers
- → Volumetric, Transport and Surface Properties of [bmim][MeSO4] and [emim][EtSO4] Ionic Liquids As a Function of Temperature(2008)105 cited
- → High viscosity of ionic liquids causes rate retardation of Diels-Alder reactions(2012)15 cited
- → Interaction of gluconate-based ionic liquids with common solvents: A study of volumetric, viscosity and conductivity properties(2016)8 cited
- → Force Field Refinement and Molecular Simulations of Imidazolium-Based Ionic Liquids(2007)1 cited
- The role of 1-methylimidazole as a co-solvent for cellulose in imidazolium based IL solutions(2012)