Anisotropic united-atoms (AUA) potential for alcohols.
作者： Javier Pérez-Pellitero , Emeric Bourasseau , Isabelle Demachy , Jacqueline Ridard , Philippe Ungerer
DOI: 10.1021/JP802282P
关键词:
摘要: An anisotropic united-atom (AUA4) intermolecular potential has been derived for the family of alkanols by first optimizing a set charges to reproduce electrostatic isolated molecules methanol and ethanol then adjusting parameters OH group fit selected equilibrium properties. In particular, proposed includes additional extra-atomic in order improve matching field. Gibbs ensemble Monte Carlo simulations were performed determine phase equilibria, while critical region was explored means grand canonical combined with histogram reweighting techniques. increase transferability model, only Lennard−Jones have fitted, other AUA groups are taken from previous works. Nevertheless, good level agreement obtained all compounds considered this work. excellent results o...
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