ICCAS OpenIR
Theoretical study of the alternative structure of copolymer ligands and activity comparison of copolymer ligands
Li, L; Wang, ZX; Wang, XJ; Yuan, GQ
1998
Source PublicationACTA CHIMICA SINICA
ISSN0567-7351
Volume56Issue:8Pages:747-754
AbstractA theoritical study of the alternative structure of copolymer ligands of catalyst for carbonylation of methanol to acetic acid has been carried out in terms of the ASED-MO method and Monte Carlo method. AA,AB,BB,BA reaction pathways were calculated and energy barriers were determined. Based on the supposition of the preexponent factor of rate constants being equal, the reactivity ratios r(1) and r(2) were obtained. The copolymer structure was simulated and caculate the ratio of active AB segment in the copolymer molecular chains was caulated. The relative activity of copolymer ligand consisted of different two units was compared. The effect of temperature change and the feed ratio x, on the ratio of AB in the molecular chains was also discussed.
KeywordCopolymer Ligand Ased-mo Method Monte-carlo Simulation Alternative Structure
Indexed BySCI
Language英语
WOS IDWOS:000075592400004
PublisherACTA CHIMICA SINICA
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/74746
Collection中国科学院化学研究所
Corresponding AuthorLi, L
Affiliation1.Beijing Univ Chem Technol, Beijing 100029, Peoples R China
2.Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Li, L,Wang, ZX,Wang, XJ,et al. Theoretical study of the alternative structure of copolymer ligands and activity comparison of copolymer ligands[J]. ACTA CHIMICA SINICA,1998,56(8):747-754.
APA Li, L,Wang, ZX,Wang, XJ,&Yuan, GQ.(1998).Theoretical study of the alternative structure of copolymer ligands and activity comparison of copolymer ligands.ACTA CHIMICA SINICA,56(8),747-754.
MLA Li, L,et al."Theoretical study of the alternative structure of copolymer ligands and activity comparison of copolymer ligands".ACTA CHIMICA SINICA 56.8(1998):747-754.
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