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


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Article Info

DATE

2017-06

AUTHORS

Shide Hu, Weiguo Sun, Jia Fu, Lulu Zhang, Qunchao Fan, Zhanwen Zhang, Weidong Wu, Yongjian Tang

ABSTRACT

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 mechanism of PAMS consists of initiation and propagation processes. In the initiation stage, random scissions of C-C backbone produce fragments, and in the propagation stage, depolymerizing reactions generate monomers and other products. 2) Higher decomposition temperature is needed for greater heating rate. 3) The presence of impurity fluorobenzene retards thermal decomposition of PAMS. More... »

PAGES

179

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00894-017-3342-8

DOI

http://dx.doi.org/10.1007/s00894-017-3342-8

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1085183397

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/28478581


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