Molecular dynamics simulations of flexible molecules. Part 1.—Aqueous solution of ethylene glycol

Abstract

Molecular dynamics simulations have been performed for ethylene glycol (ethane-1,2-diol, EG) in water. Each EG molecule consists of six sites interacting through Lennard-Jones and coulomb potentials together with three dihedral angle potentials. A comparison of the behaviour of EG molecules in water and in Xe shows that in the latter solvent the EG molecules tend to fold, unlike those in water. In order to investigate how the intramolecular interaction affects the intermolecular hydrogen bonds, some rigid-EG models are also examined.