On the development of a general force field for the molecular simulation of perfluoroethers

Abstract

We report the development of a transferable force field for the accurate modelling of perfluoroethers. The potential model takes the general form in which separate bond bending and torsional terms describe the intramolecular interactions, with the addition of van der Waals and electrostatic terms to describe the non-bonded interactions. Ab initio quantum mechanical calculations were carried out to obtain the partial charges and intramolecular torsional and bending potentials. The van der Waals interactions are described by Lennard-Jones potentials, the parameters of which are optimized to reproduce the available experimental vapour-liquid equilibrium data. An extension of the Gibbs-Duhem method was used to speed up the optimization.