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Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

preprint
submitted on 26.12.2019 and posted on 31.12.2019 by Liqun Cao, Jinzhe Zeng, Mingyuan Xu, Chih-Hao Chin, Tong Zhu, John ZH Zhang
Combustion is a kind of important reaction that affects people's daily lives and the development of aerospace. Exploring the reaction mechanism contributes to the understanding of combustion and the more efficient use of fuels. Ab initio quantum mechanical (QM) calculation is precise but limited by its computational time for large-scale systems. In order to carry out reactive molecular dynamics (MD) simulation for combustion accurately and quickly, we develop the MFCC-combustion method in this study, which calculates the interaction between atoms using QM method at the level of MN15/6-31G(d). Each molecule in systems is treated as a fragment, and when the distance between any two atoms in different molecules is greater than 3.5 Å, a new fragment involved two molecules is produced in order to consider the two-body interaction. The deviations of MFCC-combustion from full system calculations are within a few kcal/mol, and the result clearly shows that the calculated energies of the different systems using MFCC-combustion are close to converging after the distance thresholds are larger than 3.5 Å for the two-body QM interactions. The methane combustion was studied with the MFCC-combustion method to explore the combustion mechanism of the methane-oxygen system.

Funding

This work was supported by the National Natural Science Foundation of China (Grants No. 91641116).

History

Email Address of Submitting Author

tzhu@lps.ecnu.edu.cn

Institution

School of Chemistry and Molecular Engineering, East China Normal University

Country

China

ORCID For Submitting Author

0000-0001-7472-3736

Declaration of Conflict of Interest

No conflict of interest.

Version Notes

Version_001

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