Monte Carlo simulation on kinetics of batch and semi-batch free radical polymerization

Jing Shao, Wei Tang, Ru Xia, Xiaoshuang Feng, Peng Chen, Jiasheng Qian, Changjiang Song

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Based on Monte Carlo simulation technology, we proposed a hybrid routine which combines reaction mechanism together with coarse-grained molecular simulation to study the kinetics of free radical polymerization. By comparing with previous experimental and simulation studies, we showed the capability of our Monte Carlo scheme on representing polymerization kinetics in batch and semi-batch processes. Various kinetics information, such as instant monomer conversion, molecular weight, and polydispersity etc. are readily calculated from Monte Carlo simulation. The kinetic constants such as polymerization rate k p is determined in the simulation without of “steady-state” hypothesis. We explored the mechanism for the variation of polymerization kinetics those observed in previous studies, as well as polymerization-induced phase separation. Our Monte Carlo simulation scheme is versatile on studying polymerization kinetics in batch and semi-batch processes.
Original languageEnglish (US)
Pages (from-to)1042-1050
Number of pages9
JournalMacromolecular Research
Volume23
Issue number11
DOIs
StatePublished - Oct 27 2015

Fingerprint Dive into the research topics of 'Monte Carlo simulation on kinetics of batch and semi-batch free radical polymerization'. Together they form a unique fingerprint.

Cite this