Molecular Dynamics Simulations in Investigating the Liquid Crystalline Behavior Found in Biodegradable Polyarylates
文献类型： 会议论文
第一作者： Anna Gubskaya
作者： Anna Gubskaya 1 ; Jaap Schut; Joachim Kohn; Doyle Knight; Society for Biomaterials;;
作者机构： 1.New Jersey Center for Biomaterials, Rutgers, The State University of New Jersey, New Brunswick, NJ 08854-8087
会议名称： Society for Biomaterials Transaction of the 31st Annual Meeting vol.XXIX pt.2
主办单位：
页码： 504-
摘要： Occurrence of long-range (more specifically smectic-like) ordering is investigated for two polymers from the library of biodegradable polyarylates by means of MD technique. Experimentally determined side chain and main chain separations are used as essential aid for modeling of bulk materials and as criteria to evaluate quality of modeling approximations (e.g. long-chains in aqueous surrounding vs. penta- or tetramers layered in the simulation cell). Comparison of experimental side chain separations with those obtained from globular-like structures do not confirm the alignment of polymers suggested in Ref. The modeling possibilities for packing of polyarylates in bulk materials, which reflect the real dynamics of molecules at different temperatures, are discussed.
分类号： R318.08
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