Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation
Gaining insights into combustion processes is challenging due to the complex reactions involved. The present work proposes a neural network potential model trained to ab initio data that enables to simulate the combustion of methane by predicting reactants, products and reaction intermediates.
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| Autores principales: | , , , , |
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| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Nature Portfolio
2020
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| Materias: | |
| Acceso en línea: | https://doaj.org/article/21133458a20b4ec9a9fdc67225b9d5a7 |
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