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Article

Fragment-Based Ab Initio Molecular Dynamics Simulation for Combustion

1
School of Chemistry and Molecular Engineering, Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, East China Normal University, Shanghai 200062, China
2
Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, NJ 08854, USA
3
NYU-ECNU Center for Computational Chemistry, NYU Shanghai, Shanghai 200062, China
4
Department of Chemistry, New York University, New York, NY 10003, USA
*
Authors to whom correspondence should be addressed.
Academic Editors: Maxim L. Kuznetsov, Carlo Gatti, David L. Cooper and Miroslav Kohout
Molecules 2021, 26(11), 3120; https://doi.org/10.3390/molecules26113120
Received: 20 March 2021 / Revised: 21 May 2021 / Accepted: 21 May 2021 / Published: 23 May 2021
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 two-body interactions are computed if the distance between the two fragments is smaller than a cutoff value. The accuracy of the method was verified by comparing FB-AIMD calculated energies and atomic forces of several different systems with those obtained by standard full system quantum calculations. The computational cost of the FB-AIMD method scales linearly with the size of the system, and the calculation is easily parallelizable. The method is applied to methane combustion as a benchmark. Detailed reaction network of methane reaction is analyzed, and important reaction species are tracked in real time. The current result of methane simulation is in excellent agreement with known experimental findings and with prior theoretical studies. View Full-Text
Keywords: FB-AIMD; molecular dynamics; Jacobi coordinate; methane combustion; reaction mechanism FB-AIMD; molecular dynamics; Jacobi coordinate; methane combustion; reaction mechanism
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MDPI and ACS Style

Cao, L.; Zeng, J.; Xu, M.; Chin, C.-H.; Zhu, T.; Zhang, J.Z.H. Fragment-Based Ab Initio Molecular Dynamics Simulation for Combustion. Molecules 2021, 26, 3120. https://doi.org/10.3390/molecules26113120

AMA Style

Cao L, Zeng J, Xu M, Chin C-H, Zhu T, Zhang JZH. Fragment-Based Ab Initio Molecular Dynamics Simulation for Combustion. Molecules. 2021; 26(11):3120. https://doi.org/10.3390/molecules26113120

Chicago/Turabian Style

Cao, Liqun; Zeng, Jinzhe; Xu, Mingyuan; Chin, Chih-Hao; Zhu, Tong; Zhang, John Z.H. 2021. "Fragment-Based Ab Initio Molecular Dynamics Simulation for Combustion" Molecules 26, no. 11: 3120. https://doi.org/10.3390/molecules26113120

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