TY - JOUR
T1 - Molecular dynamics simulations of flexible molecules. Part 1. - Aqueous solution of ethylene glycol
AU - Hayashi, Haruhisa
AU - Tanaka, Hideki
AU - Nakanishi, Koichiro
PY - 1995/12/1
Y1 - 1995/12/1
N2 - 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.
AB - 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.
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U2 - 10.1039/FT9959100031
DO - 10.1039/FT9959100031
M3 - Article
AN - SCOPUS:0002483871
SN - 0956-5000
VL - 91
SP - 31
EP - 39
JO - Journal of the Chemical Society, Faraday Transactions
JF - Journal of the Chemical Society, Faraday Transactions
IS - 1
ER -