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Research Papers

Prediction of the Temperature-Dependent Thermal Conductivity and Shear Viscosity for Rigid Water Models

[+] Author and Article Information
Yuwen Zhang

e-mail: zhangyu@missouri.edu
Department of Mechanical and
Aerospace Engineering,
University of Missouri
Columbia, MO 65211

1Corresponding author.

Manuscript received April 27, 2012; final manuscript received July 11, 2012; published online January 18, 2013. Assoc. Editor: Kunal Mitra.

J. Nanotechnol. Eng. Med 3(3), 031009 (Jan 18, 2013) (7 pages) doi:10.1115/1.4007135 History: Received April 27, 2012; Revised July 11, 2012

The temperature-dependent thermal conductivity and shear viscosity of liquid water between 283 and 363 K are evaluated for eight rigid models with reverse nonequilibrium molecular dynamics (RNEMD). In comparison with experimental data, five-site models (TIP5P and TIP5P-Ew) have apparent advantages in estimating thermal conductivities than other rigid water models that overestimate the value by tens of percent. For shear viscosity, no single model can reproduce all experimental data; instead, five- and four-site models show their own strength in a certain temperature range. Meanwhile, all of the current rigid models obtain lower values than experimental data when temperature is lower than 298 K, while the TIP5P and TIP5P-Ew models can relatively accurately predict the values over others at a temperature range from 298 to 318 K. At a higher temperature range shear viscosity of liquid water can be reproduced with a four-site model (TIP4P-2005, TIP4P-Ew) fairly well.

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Figures

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Fig. 1

Schematic of reverse nonequilibrium molecular dynamics (RNEMD)

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Fig. 2

Temperature profiles in simulation box for each rigid model at temperatures ranging from 283 to 363 K

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Fig. 3

Thermal conductivity trends predicted by eight rigid models

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Fig. 4

Velocity profiles (in x component) for each rigid model at temperatures ranging from 283 to 363 K

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Fig. 5

Shear viscosities trends predicted by eight rigid models

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