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Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation
In this study, we introduce a new non-equilibrium molecular dynamics simulation method to perform simulations of concentration driven membrane permeation processes. The methodology is based on the application of a non-conservative bias force controlling the concentration of species at the inlet and...
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| Publicat a: | Chem Sci |
|---|---|
| Autors principals: | , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Royal Society of Chemistry
2017
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5578366/ https://ncbi.nlm.nih.gov/pubmed/28966778 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c6sc04978h |
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