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 pure 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 good agreement with available experimental data. Diffusion coefficients, evaluated from simple hydrodynamic theory (using experimental viscosities), show reasonable agreement with diffusion results from simulation. The liquid structure exhibits a preferential 'T'-shape conformer about 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 parameterization is demonstrated. (C) 1998 Elsevier Science B.V. All rights reserved.