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

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 hali...

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Detalles Bibliográficos
Autores: Trullàs Simó, Joaquim, Padró i Cárdenas, Joan Àngel
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:1997
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/10665
Acceso en línea:https://hdl.handle.net/2445/10665
Access Level:acceso abierto
Palabra clave:Dinàmica molecular
Simulació per ordinador
Halurs
Propietats de la matèria
Matèria condensada
Molecular dynamics
Computer simulation
Halides
Properties of matter
Condensed matter
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spelling Diffusive transport properties in monovalent and divalent metal-ion halide melts: A computer simulation studyTrullàs Simó, JoaquimPadró i Cárdenas, Joan ÀngelDinàmica molecularSimulació per ordinadorHalursPropietats de la matèriaMatèria condensadaMolecular dynamicsComputer simulationHalidesProperties of matterCondensed matterSelf- 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.The American Physical Society1997info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://hdl.handle.net/2445/10665Articles publicats en revistes (Física de la Matèria Condensada)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésReproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.55.12210Physical Review B, 1997, vol. 55, núm. 18, p. 12210-12217http://dx.doi.org/10.1103/PhysRevB.55.12210(c) The American Physical Society, 1997info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/106652026-05-27T06:46:51Z
dc.title.none.fl_str_mv Diffusive transport properties in monovalent and divalent metal-ion halide melts: A computer simulation study
title Diffusive transport properties in monovalent and divalent metal-ion halide melts: A computer simulation study
spellingShingle Diffusive transport properties in monovalent and divalent metal-ion halide melts: A computer simulation study
Trullàs Simó, Joaquim
Dinàmica molecular
Simulació per ordinador
Halurs
Propietats de la matèria
Matèria condensada
Molecular dynamics
Computer simulation
Halides
Properties of matter
Condensed matter
title_short Diffusive transport properties in monovalent and divalent metal-ion halide melts: A computer simulation study
title_full Diffusive transport properties in monovalent and divalent metal-ion halide melts: A computer simulation study
title_fullStr Diffusive transport properties in monovalent and divalent metal-ion halide melts: A computer simulation study
title_full_unstemmed Diffusive transport properties in monovalent and divalent metal-ion halide melts: A computer simulation study
title_sort Diffusive transport properties in monovalent and divalent metal-ion halide melts: A computer simulation study
dc.creator.none.fl_str_mv Trullàs Simó, Joaquim
Padró i Cárdenas, Joan Àngel
author Trullàs Simó, Joaquim
author_facet Trullàs Simó, Joaquim
Padró i Cárdenas, Joan Àngel
author_role author
author2 Padró i Cárdenas, Joan Àngel
author2_role author
dc.subject.none.fl_str_mv Dinàmica molecular
Simulació per ordinador
Halurs
Propietats de la matèria
Matèria condensada
Molecular dynamics
Computer simulation
Halides
Properties of matter
Condensed matter
topic Dinàmica molecular
Simulació per ordinador
Halurs
Propietats de la matèria
Matèria condensada
Molecular dynamics
Computer simulation
Halides
Properties of matter
Condensed matter
description 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.
publishDate 1997
dc.date.none.fl_str_mv 1997
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/10665
url https://hdl.handle.net/2445/10665
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.55.12210
Physical Review B, 1997, vol. 55, núm. 18, p. 12210-12217
http://dx.doi.org/10.1103/PhysRevB.55.12210
dc.rights.none.fl_str_mv (c) The American Physical Society, 1997
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) The American Physical Society, 1997
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv The American Physical Society
publisher.none.fl_str_mv The American Physical Society
dc.source.none.fl_str_mv Articles publicats en revistes (Física de la Matèria Condensada)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,301603

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