Use of Boundary-Driven Nonequilibrium Molecular Dynamics for Determining Transport Diffusivities of Multicomponent Mixtures in Nanoporous Materials

[Image: see text] The boundary-driven molecular modeling strategy to evaluate mass transport coefficients of fluids in nanoconfined media is revisited and expanded to multicomponent mixtures. The method requires setting up a simulation with bulk fluid reservoirs upstream and downstream of a porous m...

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Detalles Bibliográficos
Autores principales: Fayaz-Torshizi, Maziar, Xu, Weilun, Vella, Joseph R., Marshall, Bennett D., Ravikovitch, Peter I., Müller, Erich A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9007456/
https://www.ncbi.nlm.nih.gov/pubmed/35104134
http://dx.doi.org/10.1021/acs.jpcb.1c09159

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