Fragment-Based Ab Initio Molecular Dynamics Simulation for Combustion

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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Bibliographic Details
Main Authors: Liqun Cao, Jinzhe Zeng, Mingyuan Xu, Chih-Hao Chin, Tong Zhu, John Z. H. Zhang
Format: Article
Language:English
Published: MDPI AG 2021-05-01
Series:Molecules
Subjects:
FB-AIMD
molecular dynamics
Jacobi coordinate
methane combustion
reaction mechanism
Online Access:https://www.mdpi.com/1420-3049/26/11/3120

Internet

https://www.mdpi.com/1420-3049/26/11/3120

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