Molecular dynamics simulations of concentrated aqueous electrolyte solutions
comunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/2507
comunitat-uji-handle3:10234/6973
comunitat-uji-handle4:
INVESTIGACIONMetadatos
Título
Molecular dynamics simulations of concentrated aqueous electrolyte solutionsFecha de publicación
2011Editor
Taylor & FrancisISSN
0892-7022; 1029-0435Cita bibliográfica
Molecular Simulation (2011) vol. 37, no. 2, p. 123-134Tipo de documento
info:eu-repo/semantics/articleVersión
info:eu-repo/semantics/submittedVersionPalabras clave / Materias
Resumen
Transport properties of concentrated electrolytes have been analysed using classical molecular dynamics simulations with
the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. ... [+]
Transport properties of concentrated electrolytes have been analysed using classical molecular dynamics simulations with
the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical
conductivity and transport numbers of electrolytes containing monovalent (KCl), divalent (MgCl2), a mixture of both
(KCl þ MgCl2
) and trivalent (LaCl3
) cations have been obtained from simulations of the electrolytes in electric fields of
different magnitude. The results obtained for different simulation parameters have been discussed and compared with
experimental measurements of our own and from the literature. The electroosmotic flow of water molecules induced by the
ionic current in diff [-]
Derechos de acceso
Aparece en las colecciones
- FCA_Articles [511]