An All-Atom Force Field for Liquid Ethanol–Properties of Ethanol–Water Mixtures
- 1 September 1996
- journal article
- research article
- Published by Taylor & Francis in Molecular Simulation
- Vol. 18 (1-2) , 133-143
- https://doi.org/10.1080/08927029608022358
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.Keywords
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