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

S Hu and WG Sun and J Fu and LL Zhang and QC Fan and ZW Zhang and WD Wu and YJ Tang, JOURNAL OF MOLECULAR MODELING, 23, 179 (2017).

DOI: 10.1007/s00894-017-3342-8

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.

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