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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Lee, H. S., and Tuckerman, M. E., 2007, “Dynamical Properties of Liquid Water From Ab Initio Molecular Dynamics Performed in the Complete Basis Set Limit,” J. Chem. Phys., 126, p. 164501. [CrossRef] [PubMed]
Guillot, B., 2002, “A Reappraisal of What We Have Learnt During Three Decades of Computer Simulations on Water,” J. Mol. Liquids, 101, pp. 219–260. [CrossRef]
Chaplin, M., 2012, “Water Structure and Science,” London South Bank University, http://www.lsbu.ac.uk/water/index.html
Abascal, J. L. F., and Vega, C., 2005, “A General Purpose Model for the Condensed Phases of Water: TIP4P/2005,” J. Chem. Phys., 123, p. 234505. [CrossRef] [PubMed]
Horn, H. W., Swope, W. C., and Pitera, J. W., 2004, “Development of an Improved Four-Site Water Model for Biomolecular Simulations: TIP4P-Ew,” J. Chem. Phys., 120(20), pp. 9665–9678. [CrossRef] [PubMed]
Rick, S. W., 2004, “A Reoptimization of the Five-Site Water Potential (TIP5P) for Use With Ewald Sums,” J. Chem. Phys., 120(13), pp. 6085–6093. [CrossRef] [PubMed]
Chialvo, A. A., Houssa, M., and Cummings, P. T., 2002, “Molecular Dynamics Study of the Structure and Thermophysical Properties of Model sI Clathrate Hydrates,” J. Phys. Chem. B, 106(2), pp. 442–451. [CrossRef]
Bertolini, D., 1997, “Thermal Conductivity of Water: Molecular Dynamics and Generalized Hydrodynamics Results,” Phys. Rev. E, 56(4), pp. 4135–4151. [CrossRef]
Mark, P., and NilssonL., 2001, “Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K,” J. Phys. Chem. A, 105, pp. 9954–9960. [CrossRef]
González, M. A., and Abascal, J. L. F., 2010, “The Shear Viscosity of Rigid Water Models,” J. Chem. Phys., 132, p. 096101. [CrossRef] [PubMed]
Jorgensen, W. L., Chandrasekhar, J., and Madura, J. D., 1983, “Comparison of Simple Potential Functions for Simulating Liquid Water,” J. Chem. Phys., 79, pp. 926–935. [CrossRef]
Mahoney, M. W., 2000, “A Five-Site Model for Liquid Water and the Reproduction of the Density Anomaly by Rigid Nonpolarizable Potential Function,” J. Chem. Phys., 112(20), pp. 8910–8922. [CrossRef]
Berendsen, H. J. C., Grigera, J. R., and Straatsma, T. P., 1987, “The Missing Term in Effective Pair Potential,” J. Phys. Chem., 91, pp. 6269–6271. [CrossRef]
Haile, J. M., 1992, Molecular Dynamics Simulation: Elementary Methods, 1st ed., Wiley, Chichester.
Müller-Plathe, F., 1997, “A Simple Nonequilibrium Molecular Dynamics Method for Calculating the Thermal Conductivity,” J. Chem. Phys., 106, pp. 6082–6085. [CrossRef]
Zhang, M., Lussetti, E., Souza, L. E. S. D., and Müller-Plathe, F., 2005, “Thermal Conductivities of Molecular Liquids by Reverse Nonequilibrium Molecular Dynamics,” J. Phys. Chem. B, 109, pp. 15060–15067. [CrossRef] [PubMed]
Bedrov, D., and Smith, G. D., 2000, “Thermal Conductivity of Molecular Fluids From Molecular Dynamics Simulations: Application of a New Imposed-Flux Method,” J. Chem. Phys., 113(18), pp. 8080–8084. [CrossRef]
Bordat, P., and Müller-Plathe, F., 2002, “The Shear Viscosity of Molecular Fluids: A Calculation by Reverse Nonequilibrium Molecular Dynamics,” J. Chem. Phys., 116(18), pp. 3362–3369. [CrossRef]
Mao, Y., and Zhang, Y., 2012, “Thermal Conductivity, Shear Viscosity and Specific Heat of Rigid Water Models,” Chem. Phys. Lett. , 542, pp. 37–41. 10.1016/j.cplett. 2012.05.044
Robinson, G. W., Zhu, S. B., Singh, S., and Evans, M. W., 1996, Water in Biology, Chemistry and Physics: Experimental Overviews and Computational Methodologies, 1st ed., World Scientific, Singapore.
Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., and Hermans, J., 1981, In Intermolecular Forces, 1st ed., D.Reidel, Dordrecht, The Netherlands.
Müller-Plathe, F., 1999, “Reversing the Perturbation in Nonequilibrium Molecular Dynamics: An Easy Way to Calculate the Shear Viscosity of Fluids,” Phys. Rev. E, 59(5), pp. 4894–4898. [CrossRef]
Hockney, R. W., 1998, Computer Simulation Using Particles, 1st ed., J. W.Eastwood, ed., Taylor & Francis, New York.
Berendesen, H. J. C., and van Gunsteren, W. F., 1984, NATO ASI C 135, D.Reidel, Dordrecht, The Netherlands.
Ryckaert, J. P., Ciccotti, G., and Berendsen, H. J. C., 1997, “Numerical Integration of the Cartesian Equation of Motion of a System With Constraints: Molecular Dynamics of n-Alkanes,” J. Comput. Phys., 23, pp. 327–341. [CrossRef]
Hünenberger, P. H., 2005, “Thermostat Algorithms for Molecular Dynamics Simulations,” Adv. Poly. Sci., 173, pp. 105–149. [CrossRef]
Plimpton, S. J., 1995, “Fast Parallel Algorithms for Short-Range Molecular Dynamics,” J. Comput. Phys., 117, pp. 1–19. [CrossRef]
Haynes, W. M., Handbook of Chemistry and Physics, 91st ed., Taylor & Francis, New York, Chap. 6.


Grahic Jump Location
Fig. 1

Schematic of reverse nonequilibrium molecular dynamics (RNEMD)

Grahic Jump Location
Fig. 2

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

Grahic Jump Location
Fig. 3

Thermal conductivity trends predicted by eight rigid models

Grahic Jump Location
Fig. 4

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

Grahic Jump Location
Fig. 5

Shear viscosities trends predicted by eight rigid models




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