On the Choice of Different Water Model in Molecular Dynamics Simulations of Nanopore Transport Phenomena

The water transport through nanoporous multilayered graphene at 300k is investigated using molecular dynamics (MD) simulation with different water models in this study. We used functionalized and non-functionalized membranes along with five different 3-point rigid water models: SPC (simple point cha...

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Detalles Bibliográficos
Autores principales: Park, Chulwoo, Robinson, Ferlin, Kim, Daejoong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9693302/
https://www.ncbi.nlm.nih.gov/pubmed/36363664
http://dx.doi.org/10.3390/membranes12111109

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