Study on Structure of the New Polymer-Poly (Propylene-Co-γ-Butyrolactone Carbonate) with Molecular Model


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Based on COMPASS forcefield, the relationship between microstructure and macroscopic properties of poly (propylene-co-γ-butyrolactone carbonate) (PPCG) was firstly investigated with ‘Materials Studio’ simulation soft successfully. The results of simulation showed that the molecular chain of PPCG was flexible. Degradable carbonic and carboxylic ester groups were distributed outside the PPCG cell. Furthermore the structure of micro-phase separation was observed in PPCG cell. The structure of micro-phase separation of PPCG can be applied to the self-assembly of drug molecule.



Key Engineering Materials (Volumes 353-358)

Edited by:

Yu Zhou, Shan-Tung Tu and Xishan Xie




L. B. Lu et al., "Study on Structure of the New Polymer-Poly (Propylene-Co-γ-Butyrolactone Carbonate) with Molecular Model", Key Engineering Materials, Vols. 353-358, pp. 3076-3079, 2007

Online since:

September 2007




[1] E. Shen, M.J. Kipper, B. Dziadul, M.K. Lim, B. Narasimhan.: Journal of Controlled Release Vol. 82(1) (2002) , pp.115-125.

[2] W.C. Wang: Molecular simulation-frome arithmetic to application. Beijing: Chemistry industry Press, (1996).

[3] D.N. Theodorou, U.W. Suter: Macromolecules Vol. 18(7) (1985), pp.1467-1478.

[4] D.N. Theodorou, U.W. Suter: Macromolecules Vol. 19(1) (1986), pp.139-154.

[5] M.P. Allen, D. Tildesley: J. Computer simulation of liquids. Oxford: Oxford University Press, (1987).

[6] L.B. Lu, K.L. Huang: Journal of Polymer Science Part-A: Polymer Chemistry Vol. 43(2) (2005) , pp.2468-2475.

[7] L.B. Lu, K.L. Huang: Polymer International Vol. 54(6) (2005), pp.870-874.

[8] E. Shen, R. Pizsczek, B. Dziadul, B. Narasimhan: Biomaterials Vol. 22(3)(2001) , pp.201-210.