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Fragment-Based Ab Initio Molecular Dynamics Simulation for Combustion

We develop a fragment-based ab initio molecular dynamics (FB-AIMD) method for efficient dynamics simulation of the combustion process. In this method, the intermolecular interactions are treated by a fragment-based many-body expansion in which three- or higher body interactions are neglected, while...

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Detalles Bibliográficos
Autores principales:	Cao, Liqun, Zeng, Jinzhe, Xu, Mingyuan, Chin, Chih-Hao, Zhu, Tong, Zhang, John Z. H.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8197069/ https://www.ncbi.nlm.nih.gov/pubmed/34071128 http://dx.doi.org/10.3390/molecules26113120

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