TY - JOUR
T1 - Monte Carlo simulation on kinetics of batch and semi-batch free radical polymerization
AU - Shao, Jing
AU - Tang, Wei
AU - Xia, Ru
AU - Feng, Xiaoshuang
AU - Chen, Peng
AU - Qian, Jiasheng
AU - Song, Changjiang
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2015/10/27
Y1 - 2015/10/27
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/583047
UR - http://link.springer.com/10.1007/s13233-015-3136-8
UR - http://www.scopus.com/inward/record.url?scp=84947617387&partnerID=8YFLogxK
U2 - 10.1007/s13233-015-3136-8
DO - 10.1007/s13233-015-3136-8
M3 - Article
SN - 1598-5032
VL - 23
SP - 1042
EP - 1050
JO - Macromolecular Research
JF - Macromolecular Research
IS - 11
ER -