Virtual-Wall Model for Molecular Dynamics Simulation

A large number of molecules are usually required to model atomic walls in molecular dynamics simulations. A virtual-wall model is proposed in this study to describe fluid-wall molecular interactions, for reducing the computational time. The infinite repetition of unit cell structures within the atom...

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Detalles Bibliográficos
Autores principales: Qian, Lijuan, Tu, Chengxu, Bao, Fubing, Zhang, Yonghao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6274448/
https://www.ncbi.nlm.nih.gov/pubmed/27941688
http://dx.doi.org/10.3390/molecules21121678

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6274448/
https://www.ncbi.nlm.nih.gov/pubmed/27941688
http://dx.doi.org/10.3390/molecules21121678

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