Automated Skeleton Network Generation for ReaxFF Molecular Dynamics Simulations of Hydrocarbon Fuel Pyrolysis and Oxidation via a Rate-Based Algorithm
In this study, we present an automated approach of rate-based skeleton network generation for ReaxFF MD simulation (RxMD-SN) for deriving the reaction kinetic mechanism of large hydrocarbon fuels in pyrolysis and oxidation from large-scale ReaxFF MD simulations. The approach contains the statistical...
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| Published in: | Journal of chemical theory and computation Vol. 20; no. 13; p. 5539 |
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| Main Authors: | , , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
United States
09.07.2024
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| ISSN: | 1549-9626, 1549-9626 |
| Online Access: | Get more information |
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