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

ABSTRACT: 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 b

SUBMITTER: Deng S 

PROVIDER: S-EPMC6960849 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature