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Multiscale Simulation on Product Distribution from Pyrolysis of Styrene-Butadiene Rubber

1
Institute of Industrial Catalysis, College of Chemical Engineering, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, Zhejiang University of Technology, Hangzhou 310014, China
2
Qingdao Ecostar Intelligent Equipment Co., Ltd., Qingdao 266400, China
*
Authors to whom correspondence should be addressed.
Polymers 2019, 11(12), 1967; https://doi.org/10.3390/polym11121967
Received: 8 October 2019 / Revised: 8 November 2019 / Accepted: 20 November 2019 / Published: 29 November 2019
Pyrolysis of styrene-butadiene rubber receives renewed attention due to its application in tackling the waste tire disposal problem while allowing energy recovery. The density functional theory calculation (DFT) and ReaxFF molecular dynamics simulation (MD) are adopted to study the pyrolysis process with the variation of temperature and pressure. The bond dissociation energies of intramonomer and intermonomer bonds in trimers with different linking methods are calculated by DFT, where the bond with low energy tends to break during the pyrolysis process. The following MD simulation shows the pyrolysis product distribution of chain segments in styrene-butadiene rubber, where bond breaking positions in MD agree well with corresponding results in DFT and experiment. The next nearest neighbor bonds (single bonds) connected with double bond or benzene usually have lower dissociation energies than other single bonds and prone to break during the pyrolysis process. And thus, the intermonomer bonds tend to break at relatively low temperatures (around 650 K in experiment) prior to intramonomer bonds, which result in the emergence of monomers. With the temperature increase, intramonomer bonds are broken and thus large fragments are further pyrolyzed into small ones (e.g., C2 and C). Besides, the pressure strongly influences the product distribution, where high pressures promote the occurrence of secondary reactions.
Keywords: DFT; ReaxFF MD; pyrolysis; styrene-butadiene rubber DFT; ReaxFF MD; pyrolysis; styrene-butadiene rubber
MDPI and ACS Style

Deng, S.; Zhuo, H.; Wang, Y.; Leng, S.; Zhuang, G.; Zhong, X.; Wei, Z.; Yao, Z.; Wang, A.-G. Multiscale Simulation on Product Distribution from Pyrolysis of Styrene-Butadiene Rubber. Polymers 2019, 11, 1967.

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