Journal
CHEMICAL PHYSICS LETTERS
Volume 542, Issue -, Pages 37-41Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2012.05.044
Keywords
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Funding
- U.S. National Science Foundation [CBET-1066917]
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1066917] Funding Source: National Science Foundation
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The thermal conductivity and shear viscosity of water are evaluated for eight rigid water models with reverse non-equilibrium molecular dynamics (RNEMD). Specific heats under constant volume and constant pressure are calculated within NVT and NPT ensembles. The five-site models (TIP5P and TIP5P-Ew) can predict thermal conductivity more accurately than other rigid water models. It appears that TIP5P-Ew is the best potential to predict the trend of the thermal conductivity. Both five-site models can accurately predict shear viscosity values as well as its trends along with temperature. Three-site model (TIP3P) has better performance in calculating specific heats. (C) 2012 Elsevier B. V. All rights reserved.
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