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Diffusive transport properties in monovalent and divalent metal-ion halide melts: A computer simulation study
Trullàs Simó, Joaquim; Padró i Cárdenas, Joan Àngel
Universitat de Barcelona
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.
2010-05-04
Dinàmica molecular
Simulació per ordinador
Halurs
Propietats de la matèria
Matèria condensada
Molecular dynamics
Computer simulation
Halides
Properties of matter
Condensed matter
(c) The American Physical Society, 1997
Article
The American Physical Society
         

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