Reactive molecular dynamics simulations on the thermal decomposition of poly alpha-methyl styrene

Using molecular dynamics simulations with ReaxFF reactive force field, the thermal decomposition mechanism of poly alpha-methyl styrene (PAMS) materials and the effects of heating rate and impurity fluorobenzene on PAMS thermal decompositions are studied. The results show that: 1) Pyrolysis mechanis...

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Veröffentlicht in:	Journal of molecular modeling 2017-06, Vol.23 (6), p.179-10, Article 179
Hauptverfasser:	Hu, Shide, Sun, Weiguo, Fu, Jia, Zhang, Lulu, Fan, Qunchao, Zhang, Zhanwen, Wu, Weidong, Tang, Yongjian
Format:	Artikel
Sprache:	eng
Schlagworte:	Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Decomposition reactions Depolymerization Heating rate Impurities Molecular dynamics Molecular Medicine Original Paper Pyrolysis Styrenes Theoretical and Computational Chemistry Thermal decomposition
Online-Zugang:	Volltext
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