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

Internet

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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