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Original Articles

An All-Atom Force Field for Liquid Ethanol–Properties of Ethanol–Water Mixtures

Pages 133-143 | Received 01 Feb 1996, Accepted 01 Apr 1996, Published online: 23 Sep 2006
 

Abstract

An all-atom model of ethanol is presented. It describes a number of properties of liquid ethanol in good agreement with experiment. It has also been tested in conjunction with the simple-point-charge (SPC) water model. The calculated bulk properties of ethanol-water mixtures show reasonable agreement with experimental data where available.

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