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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...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2015
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Materias: | |
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 |