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

A new model for 2,2,2-trifluoroethano1 is proposed. It is a 7-atom model wi th the methylene group treated as an united atom. The model was optimized t o reproduce the physicochemical properties of the pure liquid. The properti es of the new model were compared with the available experimental data over a range of temperatures. Furthermore, mixtures with the SPC water model we re simulated to assess the ability to reproduce available thermodynamic and kinetic data as well as dielectric properties. The model provides a good a greement with experimental data for the neat liquid and for mixtures with w ater.