Molecular models for the structure of solvent in an interphase

作者: Roger Parsons

DOI: 10.1016/S0020-1693(00)92077-2

关键词: ChemistryStatistical physicsMolecular modelComputational chemistryInterphase

摘要: Abstract In the last two decades a considerable effort has been expected on development of molecular models for solvent in an interface especially mercuryaqueous solution interphase. The great majority this work originates model proposed by Watts-Tobin [1] which dipoles are assumed to be able take up orientations. This and developments it have remarkably successful presenting experimentally observed properties mercury electrodes aqueous many non-aqueous solutions. Nevertheless, type was subjected rather fundamental criticism Cooper Harrison [2] who showed that non-physical results could obtained using not-unreasonable values parameters model. difficulty can overcome careful choice details model, but basic never satisfactorily answered. present origin pointed out is explored demonstrated rests individual postulate. Once postulate abandoned, becomes possible develop more consistent first steps will outlined.

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