Self-Organization Process of Ordered Structures in Linear and Star Poly(styrene)-Poly(isoprene) Block Copolymers: Gaussian Models and Mesoscopic Parameters of Polymeric Systems

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• 作者：Cé ; sar Soto-Figueroa ; Luis Vicente ; José ; -Manuel Mart&iacute ; nez-Magadá ; n ; Mar&iacute ; a-del-Rosario Rodr&iacute ; guez-Hidalgo
• 刊名：Journal of Physical Chemistry B
• 出版年：2007
• 出版时间：October 11, 2007
• 年：2007
• 卷：111
• 期：40
• 页码：11756 - 11764
• 全文大小：1057K
• 年卷期：v.111,no.40(October 11, 2007)
• ISSN：1520-5207

文摘

Mesoscopic simulations of linear and 3-arm star poly(styrene)-poly(isoprene) block copolymers was performedusing a representation of the polymeric molecular structures by means of Gaussian models. The systemswere represented by a group of spherical beads connected by harmonic springs; each bead corresponds to asegment of the block chain. The quantitative estimation for the bead-bead interaction of each system wascalculated using a Flory-Huggins modified thermodynamical model. The Gaussian models together withdissipative particle dynamics (DPD) were employed to explore the self-organization process of orderedstructures in these polymeric systems. These mesoscopic simulations for linear and 3-arm star block copolymerspredict microphase separation, order-disorder transition, and self-assembly of the ordered structures withspecific morphologies such as body-centered-cubic (BCC), hexagonal packed cylinders (HPC), hexagonalperforated layers (HPL), alternating lamellar (LAM), and ordered bicontinuous double diamond (OBDD)phases. The agreement between our simulations and experimental results validate the Gaussian chain modelsand mesoscopic parameters used for these polymers and allow describing complex macromolecular structuresof soft condensed matter with large molecular weight at the statistical segment level.