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Communication: Thermodynamics of water modeled using ab initio simulations


Weber, V; Asthagiri, D (2010). Communication: Thermodynamics of water modeled using ab initio simulations. Journal of Chemical Physics, 133(14):141101.

Abstract

We regularize the potential distribution framework to calculate the excess free energy of liquid watersimulated with the BLYP-D density functional. Assuming classical statistical mechanical simulations at 350 K model the liquid at 298 K, the calculated free energy is found in fair agreement with experiments, but the excess internal energy and hence also the excess entropy are not. The utility of thermodynamic characterization in understanding the role of high temperatures to mimic nuclear quantum effects and in evaluating ab initio simulations is noted. 2010 American Institute of Physics. doi:10.1063/1.3499315

Abstract

We regularize the potential distribution framework to calculate the excess free energy of liquid watersimulated with the BLYP-D density functional. Assuming classical statistical mechanical simulations at 350 K model the liquid at 298 K, the calculated free energy is found in fair agreement with experiments, but the excess internal energy and hence also the excess entropy are not. The utility of thermodynamic characterization in understanding the role of high temperatures to mimic nuclear quantum effects and in evaluating ab initio simulations is noted. 2010 American Institute of Physics. doi:10.1063/1.3499315

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2010
Deposited On:16 Feb 2011 18:44
Last Modified:20 May 2016 06:53
Publisher:American Institute of Physics
ISSN:0021-9606
Publisher DOI:https://doi.org/10.1063/1.3499315
PubMed ID:20949978

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