Molecular Dynamics Simulation of the Shear Viscosity of Molten Alkali Halides

Equilibrium molecular dynamics (EMD) Green−Kubo simulations of the shear viscosity coefficient of molten sodium chloride and potassium chloride are reported in the microcanonical ensemble (N,V,E). The potential model used is the Born−Mayer−Huggins−Tosi−Fumi interionic potential, and several state po...

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Published inThe journal of physical chemistry. B Vol. 108; no. 11; pp. 3658 - 3662
Main Authors Galamba, Nuno, Nieto de Castro, Carlos A, Ely, James F
Format Journal Article
LanguageEnglish
Published American Chemical Society 18.03.2004
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Summary:Equilibrium molecular dynamics (EMD) Green−Kubo simulations of the shear viscosity coefficient of molten sodium chloride and potassium chloride are reported in the microcanonical ensemble (N,V,E). The potential model used is the Born−Mayer−Huggins−Tosi−Fumi interionic potential, and several state points have been investigated. The form of the stress tensor elements for ionic fluids whose electrostatic interactions are calculated through the Ewald method is discussed in detail. The results show that the agreement between the simulation and the available experimental data is satisfactory, and the viscosity is overpredicted (generally to within 10%−15%).
Bibliography:ark:/67375/TPS-MKFCFS1H-W
istex:1CB62E09998D03851B77908946EE1232E7E251CA
ISSN:1520-6106
1520-5207
DOI:10.1021/jp036234x