A New 2,2,2-Trifluoroethanol Model for Molecular Dynamics Simulations
Marco Fioroni,Klaus Burger, Alan E. Mark and Danilo Roccatano*
J. Phys. Chem. B,
104 (51), 12347 -12354, 2000.

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Marco Fioroni and Klaus Burger
Fakultat fur Chemie und Mineralogie Institut fur Organische Chemie Johannisallee, 29, 04103 Leipzig, Germany
Alan E. Mark and Danilo Roccatano*
Groningen Biomolecular Sciences and Biotechnology Institute (GBB), Department of Biophysical Chemistry, University of Groningen, Nijenborgh 4,
9747 AG Groningen, The Netherlands

Abstract:

A new model for 2,2,2-trifluoroethanol is proposed. It is a 7-atom model with the methylene group treated as 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 of temperatures. Furthermore, mixtures with the SPC water model were simulated to assess the ability to reproduce available thermodynamic and kinetic data as well as dielectric properties. The model provides a good agreement with experimental data for the neat liquid and for mixtures with water.