Next Article in Journal
Synthesis and Characterization of Some New Quinoxalin-2(1H)one and 2-Methyl-3H-quinazolin-4-one Derivatives Targeting the Onset and Progression of CRC with SRA, Molecular Docking, and ADMET Analyses
Next Article in Special Issue
Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity
Previous Article in Journal
Comparative Structural Study of Three Tetrahalophthalic Anhydrides: Recognition of X···O(anhydride) Halogen Bond and πh···O(anhydride) Interaction
Previous Article in Special Issue
Anharmonic Thermal Motion Modelling in the Experimental XRD Charge Density Determination of 1-Methyluracil at T = 23 K

Fragment-Based Ab Initio Molecular Dynamics Simulation for Combustion

School of Chemistry and Molecular Engineering, Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, East China Normal University, Shanghai 200062, China
Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, NJ 08854, USA
NYU-ECNU Center for Computational Chemistry, NYU Shanghai, Shanghai 200062, China
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;
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
Show Figures

Figure 1

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.

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.

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.

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

Search more from Scilit
Back to TopTop