Density, self-diffusion coefficient, and shear viscosity of pure liquid water are predicted for temperatures between 280 and 373 K by molecular dynamics simulation and the Green–Kubo method. Four different rigid nonpolarizable water models are assessed: SPC, SPC/E, TIP4P, and TIP4P/2005. The pressure dependence of the self-diffusion coefficient and the shear viscosity for pure liquid water is also calculated and the anomalous behavior of these properties is qualitatively well predicted. Furthermore, transport properties as well as excess volume and excess enthalpy of aqueous binary mixtures containing methanol or ethanol, based on the SPC/E and TIP4P/2005 water models, are calculated. Under the tested conditions, the TIP4P/2005 model gives the best quantitative and qualitative agreement with experiments for the regarded transport properties. The deviations from experimental data are of 5% to 15% for pure liquid water and 5% to 20% for the water + alcohol mixtures. Moreover, the center of mass power spectrum of water as well as the investigated mixtures are analyzed and the hydrogen-bonding structure is discussed for different states.
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21 February 2011
Research Article|
February 18 2011
Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation
Gabriela Guevara-Carrion;
Gabriela Guevara-Carrion
1Laboratory for Engineering Thermodynamics,
University of Kaiserslautern
, 67663 Kaiserslautern, Germany
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Jadran Vrabec;
Jadran Vrabec
2Thermodynamics and Energy Technology,
University of Paderborn
, 33098 Paderborn, Germany
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Hans Hasse
Hans Hasse
a)
1Laboratory for Engineering Thermodynamics,
University of Kaiserslautern
, 67663 Kaiserslautern, Germany
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a)
Author to whom correspondence should be adressed. Electronic mail: hans.hasse@mv.uni-kl.de.
J. Chem. Phys. 134, 074508 (2011)
Article history
Received:
September 13 2010
Accepted:
October 21 2010
Citation
Gabriela Guevara-Carrion, Jadran Vrabec, Hans Hasse; Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation. J. Chem. Phys. 21 February 2011; 134 (7): 074508. https://doi.org/10.1063/1.3515262
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