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Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide on the Structure of the Aqueous Solution–Air Interface

[Image: see text] We present the results of ab initio molecular dynamics simulations of the solution–air interface of aqueous lithium bromide (LiBr). We find that, in agreement with the experimental data and previous simulation results with empirical polarizable force field models, Br(–) anions pref...

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Detalhes bibliográficos
Publicado no:J Phys Chem B
Main Authors: Daub, Christopher D., Hänninen, Vesa, Halonen, Lauri
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2019
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6727360/
https://ncbi.nlm.nih.gov/pubmed/30605330
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.8b10552
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