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Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation

Combustion is a complex chemical system which involves thousands of chemical reactions and generates hundreds of molecular species and radicals during the process. In this work, a neural network-based molecular dynamics (MD) simulation is carried out to simulate the benchmark combustion of methane....

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Detalles Bibliográficos
Publicado en:Nat Commun
Main Authors: Zeng, Jinzhe, Cao, Liqun, Xu, Mingyuan, Zhu, Tong, Zhang, John Z. H.
Formato: Artigo
Idioma:Inglês
Publicado: Nature Publishing Group UK 2020
Assuntos:
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC7658983/
https://ncbi.nlm.nih.gov/pubmed/33177517
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-020-19497-z
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