The Single Chain Properties of the Bisphenol A Polycarbonate by the Rotational-Isomeric-State Monte Carlo Method
作者： Sukmin Lee , Jung Goo Lee , Hosull Lee
关键词:
摘要: The conformational properties of the bisphenol A polycarbonate (PC) were studied using Rotational-Isomeric-State (RIS) Monte Carlo (MC) simulation. conformations a single PC chain generated at theta condition in wide range molar mass and temperature. mean square end-to-end distance ( ) converged to limiting unperturbed dimension obtained from conventional RIS method, least over 1×104 conformations. molecular terms /M (M is weight) by MC method published statistical weights 1.09 A2 mol g-1. Both dimensions within ranges calculated or empirical data previously. rigidity three times higher than that PS 600 K. intrinsic viscosity was predicted radius gyration (s). It found out conformation state closer those dilute solutions p-dioxane 303 K tetrahydrofuran (THF) solution 297 In future study, this study will be used as an initial structure perform dynamics calculation order investigate interfacial bulk.
nature.com
sci-hub.st 参考文章(20)
Wasaburo Kawai, Copolymerization of 4-methyl-1,3-dioxene-4 with maleic anhydride and terpolymerization with styrene as the third component Journal of Polymer Science Part A-1: Polymer Chemistry. ,vol. 6, pp. 1945- 1954 ,(1968) , 10.1002/POL.1968.150060716
M. Hutnik, A. S. Argon, U. W. Suter, Conformational characteristics of the polycarbonate of 4,4'-isopropylidenediphenol Macromolecules. ,vol. 24, pp. 5956- 5961 ,(1991) , 10.1021/MA00022A010
Y. J. Sung, C. L. Chen, A. C. Su, CNDO calculations for phenylene rotations in bisphenol A polycarbonate Macromolecules. ,vol. 23, pp. 1941- 1945 ,(1990) , 10.1021/MA00209A011
Cun Feng Fan, Tahir Cagin, Zhuo Min Chen, Kennith A. Smith, Molecular Modeling of Polycarbonate. 1. Force Field, Static Structure, and Mechanical Properties Macromolecules. ,vol. 27, pp. 2383- 2391 ,(1994) , 10.1021/MA00087A004
M. Hutnik, A. S. Argon, U. W. Suter, Simulation of elastic and plastic response in the glassy polycarbonate of 4,4'-isopropylidenediphenol Macromolecules. ,vol. 26, pp. 1097- 1108 ,(1993) , 10.1021/MA00057A034
P. R. Sundararajan, Conformational features of bisphenol-A polycarbonate Canadian Journal of Chemistry. ,vol. 63, pp. 103- 110 ,(1985) , 10.1139/V85-018
Paul. J. Flory, M. Volkenstein, Statistical mechanics of chain molecules ,(1969)
Alan E. Tonelli, Conformational Characteristics and Flexibility of Poly(2,6-disubstituted-1,4-phenylene oxides) and the Polycarbonate of Diphenylol-2,2'-propane Macromolecules. ,vol. 5, pp. 558- 562 ,(1972) , 10.1021/MA60029A005
Serge Perez, Raymond P. Scaringe, Crystalline features of 4,4'-isopropylidenediphenylbis(phenyl carbonate) and conformational analysis of the polycarbonate of 2,2-bis(4-hydroxyphenyl)propane Macromolecules. ,vol. 20, pp. 68- 77 ,(1987) , 10.1021/MA00167A014
G. Floudas, A. Lappas, George Fytas, G. Meier, Optical anisotropy and orientational dynamics of polycarbonate dilute solutions Macromolecules. ,vol. 23, pp. 1747- 1753 ,(1990) , 10.1021/MA00208A032