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

1995; Royal Society of Chemistry; Volume: 91; Issue: 1 Linguagem: Inglês

10.1039/ft9959100031

1364-5455

H Hayashi, Hideki Tanaka, Kouichiro Nakanishi,

Molecular Spectroscopy and Structure

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.