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Environmental Dependency of Weak Attractive Interactions of Polymers and Their Applications to Molecular Design of Polymers

聚合物弱吸引相互作用的环境依赖性及其在聚合物分子设计中的应用

基本信息

批准号：
18350112
负责人：
SASANUMA Yuji
金额：
$ 9.5万
依托单位：
Chiba University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B)
财政年份：
2006
资助国家：
日本
起止时间：
2006 至 2007
项目状态：
已结题

项目摘要

(1) Solution properties of poly (ethylene imine) Light scattering (LS) experiments on poly (ethylene imine) (PEI) have been conducted to find the theta conditions and to evaluate the unperturbed chain dimension. The sample preparation of PEI has been adapted for the LS measurements: after hydrolysis of the precursor polymer, the residual hydrochloric acid was neutralized with ammonia, and PEI thus obtained was purified by dialysis and fractionated. Well-defined Zimm plots were obtained from the ethanol solutions, but the data indicate that PEI chains are aggregated even in dilute solutions. We will continue to search for the theta renditions, for example, by adding inorganic salt (s) into the aqueous solution and analyze the aggregate structure formed in the ethanol solutions.(2) Crystal structure determination by the ab initio molecular orbital (MO) calculations Crystal structures of anhydrous and 0.5- 1.5-, and 2.0-hydrous PEIs have been optimized by ab initio MO calculations with di … More fferent theories and basis sets under three-dimensional periodic boundary conditions. For three polyselenoethers to be mentioned below, the crystal structures were successfully determined, and their electronic structures, electronic properties, and optical properties were predicted.(3) Conformational analysis of polyselenoethers Conformational characteristics of poly (methylene selenide), poly (ethylene selenide), and poly (trimethylene selenide) have been elucidated and discussed by comparison with those of related polyethers and polysulfides, and their crystal structures and physical properties were also characterized; that is, the higher structures and physical properties were predicted from the primary structures.(4) Prediction and characterization of polymers with different heteroatoms Conformations, secondary structures, and crystal structures of poly (ethylene imine-alt-ethylene oxide), poly (ethylene imine-alt-ethylene sulfide), and poly (ethylene oxide-alt-ethylene sulfide) have been predicted and well characterized by abinitio MO calculations and the rotational isomeric state scheme. The above (3) and present studies have afforded actual examples of molecular design for polymers. Less

(1)聚乙烯亚胺（PEI）的光散射（LS）实验研究了PEI的θ条件和无扰链尺寸。PEI的样品制备已被调整用于LS测量：在前体聚合物水解后，用氨中和残留的盐酸，并通过透析和分馏纯化由此获得的PEI。从乙醇溶液中获得了明确的Zimm图，但数据表明，PEI链即使在稀溶液中也是聚集的。我们将继续寻找θ再现，例如，通过向水溶液中加入无机盐并分析在乙醇溶液中形成的聚集体结构。(2)用从头算分子轨道（MO）计算确定无水和0.5- 1.5-和2.0-水合PEI的晶体结构。 ...更多信息三维周期边界条件下的不同理论和基组。对于下面提到的三种聚硒醚，成功地确定了晶体结构，并预测了它们的电子结构、电子性质和光学性质。(3)聚硒醚的构象分析通过与相关聚醚和多硫化物的比较，阐明和讨论了聚亚甲基硒、聚亚乙基硒和聚三亚甲基硒的构象特征，并表征了它们的晶体结构和物理性质，即从一级结构预测了它们的高级结构和物理性质。(4)不同杂原子聚合物的预测和表征用从头计算和旋转异构态方法对聚（乙烯亚胺-alt-环氧乙烷）、聚（乙烯亚胺-alt-乙烯硫醚）和聚（环氧乙烷-alt-乙烯硫醚）的构象、二级结构和晶体结构进行了预测和表征。上述（3）和目前的研究提供了聚合物分子设计的实际例子。少