Transferable Anisotropic Mie-Potential Force Field for <i>n</i>-Alcohols: Static and Dynamic Fluid Properties of Pure Substances and Binary Mixtures

Abstract

This study extends the transferable anisotropic Mie potential (TAMie) to 1-alcohols. Force-field parameters are adjusted by minimizing squared deviations of calculated vapor pressures and liquid densities from experimental data of 1-propanol, 1-butanol, and 1-pentanol. The force field leads to small average absolute deviations of 1% in vapor pressures and 0.6% in liquid densities for temperature ranges of 0.58 ≤ T/Texpc ≤ 0.96, relative to experimental critical temperatures. The force field is transferable to higher 1-alcohols, as shown for 1-hexanol to 1-octanol. Individual parameter sets are provided for methanol and ethanol. Dynamic properties, such as shear viscosity and self-diffusion coefficients of pure substances, are predicted with fair agreement with experimental data, considering that no dynamic property has entered the parameterization. Further, the phase behavior of binary mixtures of primary alcohols with alkanes is studied, and predictions of the TAMie model are found in very good agreement with experimental data.