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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

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