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:
INVESTIGACIONMetadades
Títol
Molecular dynamics simulations of concentrated aqueous electrolyte solutionsData de publicació
2011Editor
Taylor & FrancisISSN
0892-7022; 1029-0435Cita bibliogràfica
Molecular Simulation (2011) vol. 37, no. 2, p. 123-134Tipus de document
info:eu-repo/semantics/articleVersió
info:eu-repo/semantics/submittedVersionParaules clau / Matèries
Resum
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 [-]
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