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Multicomponent adsorption in mesoporous flexible materials with flat-histogram Monte Carlo methods

We demonstrate an extensible flat-histogram Monte Carlo simulation methodology for studying the adsorption of multicomponent fluids in flexible porous solids. This methodology allows us to easily obtain the complete free energy landscape for the confined fluid-solid system in equilibrium with a bulk...

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Detalles Bibliográficos
Publicado en:J Chem Phys
Autores principales: Mahynski, Nathan A., Shen, Vincent K.
Formato: Artigo
Lenguaje:Inglês
Publicado: 2016
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC5206665/
https://ncbi.nlm.nih.gov/pubmed/27825240
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4966573
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