SIMULATION STUDIES FOR LIQUID PHENOL - PROPERTIES EVALUATED AND TESTED OVER A RANGE OF TEMPERATURES

An all-atom force field for phenol is parameterized to replicate its p ure liquid properties over a wide range of temperatures (333.15 to 523 .15 K). Using molecular dynamics techniques, thermodynamic properties, such as liquid density and heat of vaporization, are shown to be in g ood agreement with available experimental data. Diffusion coefficients , evaluated from simple hydrodynamic theory (using experimental viscos ities), show reasonable agreement with diffusion results from simulati on. The liquid structure exhibits a preferential 'T'-shape conformer a bout the O-H alcohol group. Where a 'robust' force field is sought (e. g, one having a wide temperature range), a need for its careful parame terization is demonstrated. (C) 1998 Elsevier Science B.V. All rights reserved.