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1997

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/10665

Diffusive transport properties in monovalent and divalent metal-ion halide melts: A computer simulation study

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http://dx.doi.org/10.1103/PhysRevB.55.12210

Abstract

Self- and cross-velocity correlation functions and related transport coefficients of molten salts are studied by molecular-dynamics simulation. Six representative systems are considered, i.e., NaCl and KCl alkali halides, CuCl and CuBr noble-metal halides, and SrCl2 and ZnCl2 divalent metal-ion halides. Computer simulation results are compared with experimental self-diffusion coefficients and electrical conductivities. Special attention is paid to dynamic cross correlations and their dependence on the Coulomb interactions as well as on the size and mass differences between anions and cations.

Subject

Dinàmica molecular, Simulació per ordinador, Halurs, Propietats de la matèria, Matèria condensada

Subject (English)

Molecular dynamics, Computer simulation, Halides, Properties of matter, Condensed matter

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Articles publicats en revistes (Física de la Matèria Condensada)

Citation

TRULLÀS SIMÓ, Joaquim and PADRÓ I CÁRDENAS, Joan Àngel. Diffusive transport properties in monovalent and divalent metal-ion halide melts: A computer simulation study. Physical Review B. 1997. Vol. 55, num. 18, pags. 12210-12217. ISSN 0163-1829. [consulted: 8 of June of 2026]. Available at: https://hdl.handle.net/2445/10665

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