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Simulating polarizable molecular ionic liquids with Drude oscillators

The Drude oscillator model is applied to the molecular ionic liquid 1-ethyl-3-methyl-imidazolium triflate. The range of manageable Drude charges is tested. The strength of the polarizability is systematically varied from 0% to 100%. The influence on the structure, single particle dynamics and collec...

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Detalhes bibliográficos
Publicado no:J Chem Phys
Main Authors: Schröder, Christian, Steinhauser, Othmar
Formato: Artigo
Idioma:Inglês
Publicado em: 2010
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7613784/
https://ncbi.nlm.nih.gov/pubmed/20969407
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3493689
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