Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides

Haimeng Wang, Ryan S. Defever, Yong Zhang, Fei Wu, Santanu Roy, Vyacheslav S. Bryantsev, Claudio J. Margulis, Edward J. Maginn

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Abstract

Results from extensive molecular dynamics simulations of molten LiCl, NaCl, KCl, and RbCl over a wide range of temperatures are reported. Comparison is made between the "Polarizable Ion Model"(PIM) and the non-polarizable "Rigid Ion Model"(RIM). Densities, self-diffusivities, shear viscosities, ionic conductivities, and thermal conductivities are computed and compared with experimental data. In addition, radial distribution functions are computed from ab initio molecular dynamics simulations and compared with the two sets of classical simulations as well as experimental data. The two classical models perform reasonably well at capturing structural and dynamic properties of the four molten alkali chlorides, both qualitatively and often quantitatively. With the singular exception of liquid density, for which the PIM is more accurate than the RIM, there are few clear trends to suggest that one model is more accurate than the other for the four alkali halide systems studied here.

Original languageEnglish
Article number214502
JournalJournal of Chemical Physics
Volume153
Issue number21
DOIs
StatePublished - Dec 7 2020

Funding

This work was supported as part of the Molten Salts in Extreme Environments (MSEE) Energy Frontier Research Center, funded by the U.S. Department of Energy Office of Science. MSEE work at the Universities of Notre Dame and Iowa was supported via subcontracts from Brookhaven National Laboratory, which is operated under DOE Contract No. DE-SC0012704. Oak Ridge National Laboratory is operated under DOE Contract No. DE-AC05-00OR22725. This work used the resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. H.W., R.S.D., Y.Z., and E.J.M. acknowledge computational resources from Notre Dame’s Center for Research Computing. F.W. and C.J.M. acknowledge computational resources from the University of Iowa High Performance Computing Facility.

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