Monte Carlo simulation of kinetics and chain length distributions in living free-radical polymerization

CORC > 化学研究所 > 中国科学院化学研究所

	Monte Carlo simulation of kinetics and chain length distributions in living free-radical polymerization
	He, JP ; Zhang, HD ; Chen, JM ; Yang, YL
刊名	MACROMOLECULES
	1997-12-15
卷号	30 期号:25 页码:8010-8018
ISSN号	0024-9297
英文摘要	The kinetics and chain length distributions occurring in living free-radical polymerizations are simulated using a hybrid Monte Carlo algorithm. The new algorithm is much faster than the conventional one because the activation/deactivation exchange reactions, which are CPU intensive, are treated by a biased-sampling method with an analytical expression for the exchange equilibrium, while the reactions of chain propagation, irreversible chain termination, etc. are treated by exact stochastic Monte Carlo simulation, Two models of living radical polymerizations, i.e., the polymerization initiated by alkoxyamines and the nitroxide radical, 2,2,6,6-tetramethyl-1-piperidinyloxy, mediated radical polymerization, are simulated to study the effects of experimental variables, such as the concentration ratio of stable free radicals to initiators, initiation rate constants, etc., on the kinetics and molecular weight distributions. A comparison between simulated and analytical results in the literature is made. Taking thermal. initiation into consideration, the algorithm reproduces the experimental results very well. Therefore, its feasibility and usefulness in studying living free-radical polymerization are demonstrated.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000071057600052
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/74113]
专题	中国科学院化学研究所
通讯作者	Yang, YL
作者单位	1.Fudan Univ, SEDC, Dept Macromol Sci, Lab Macromol Engn, Shanghai 200433, Peoples R China 2.Acad Sinica, Inst Chem, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	He, JP,Zhang, HD,Chen, JM,et al. Monte Carlo simulation of kinetics and chain length distributions in living free-radical polymerization[J]. MACROMOLECULES,1997,30(25):8010-8018.
APA	He, JP,Zhang, HD,Chen, JM,&Yang, YL.(1997).Monte Carlo simulation of kinetics and chain length distributions in living free-radical polymerization.MACROMOLECULES,30(25),8010-8018.
MLA	He, JP,et al."Monte Carlo simulation of kinetics and chain length distributions in living free-radical polymerization".MACROMOLECULES 30.25(1997):8010-8018.