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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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| Publicado no: | Membranes (Basel) |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI
2015
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4384093/ https://ncbi.nlm.nih.gov/pubmed/25764366 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/membranes5010099 |
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