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Effect of Different sp(2) Bond Contents on the Reactivity and Mechanical Properties of Coke Carbon: A ReaxFF Molecular Dynamics Study

[Image: see text] In this study, ReaxFF-MD was used to construct a large-molecule model of coke containing 3000 atoms, and the sp(2) bond content of the model was controlled by changing the heating and cooling rates. The increase of the sp(2) bond content led to a significant difference in the react...

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Detalles Bibliográficos
Autores principales:	Xiong, Zixin, Li, Kejiang, Bu, Yushan, Liang, Zeng, Zhang, Hang, Liao, Haotian, Zhou, Feng, Zhang, Jianliang
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10568707/ https://www.ncbi.nlm.nih.gov/pubmed/37841130 http://dx.doi.org/10.1021/acsomega.3c04411

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