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In Silico Determination of Gas Permeabilities by Non-Equilibrium Molecular Dynamics: CO(2) and He through PIM-1

We study the permeation dynamics of helium and carbon dioxide through an atomistically detailed model of a polymer of intrinsic microporosity, PIM-1, via non-equilibrium molecular dynamics (NEMD) simulations. This work presents the first explicit molecular modeling of gas permeation through a high f...

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Detalles Bibliográficos
Autores principales:	Frentrup, Hendrik, Hart, Kyle E., Colina, Coray M., Müller, Erich A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2015
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4384093/ https://www.ncbi.nlm.nih.gov/pubmed/25764366 http://dx.doi.org/10.3390/membranes5010099

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