A new 2,2,2-trifluoroethanol model for molecular dynamics simulations

A new model for 2,2,2-trifluoroethanol is proposed. It is a 7-atom model with the methylene group treatedas an united atom. The model was optimized to reproduce the physicochemical properties of the pure liquid.The properties of the new model were compared with the available experimental data over a range oftemperatures. Furthermore, mixtures with the SPC water model were simulated to assess the ability to reproduceavailable thermodynamic and kinetic data as well as dielectric properties. The model provides a good agreementwith experimental data for the neat liquid and for mixtures with water