Prediction of structures and properties of polymers by means of high-precision quantum chemical and statistical mechanical calculations and its experimental verification

利用高精度量子化学和统计力学计算预测聚合物结构和性能及其实验验证

• 批准号: 22550190
• 负责人: SASANUMA Yuji
• 金额: $ 3万
• 依托单位: Chiba University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2010
• 资助国家: 日本
• 起止时间: 2010 至 2012
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-22550190/
• 关键词: 高分子計算機科学; 高分子構造・物性; 高分子合成; 計算化学; 分子特性解析; 分子設計

Polymers including ethylene imine, N-methylethylene imine, and ethylene sulfide units have been synthesized and fully characterized. The experimental results were compared with theoretical predictions derived previously from ab initio statistical mechanics. Polymers with complicated characteristic groups in the main chain, for example, aliphatic and aromatic polyesters, polythioesters, polydithioesters, and polyphosphines (polyphosphiranes), have also been treated here. Some were molecularly characterized by a variety of theoretical and experimental techniques, and others were molecularly designed by ab initio statistical mechanics and then actually synthesized and characterized to verify the theoretical predictions. Structure-property relationships of these polymers were elucidated mainly in terms of their conformational characteristics.

已经合成了包括乙烯亚胺、N-甲基乙烯亚胺和硫化乙烯单元的聚合物并对其进行了充分表征。实验结果进行了比较与理论预测来自从头算统计力学。在主链中具有复杂特征基团的聚合物，例如，脂肪族和芳香族聚酯、聚硫酯、聚二硫酯和聚膦（聚磷杂环丁烷），也在这里被处理。一些分子的特点是由各种理论和实验技术，和其他分子设计的从头统计力学，然后实际合成和表征，以验证理论预测。这些聚合物的结构与性能的关系主要是阐明了他们的构象特征。

项目成果

Molecular design, synthesis and characterization of aromatic polythioester and polydithioester

• DOI: 10.1039/c2py20118f
• 发表时间: 2012-05
• 期刊: Polymer Chemistry
• 影响因子: 4.6
• 作者: D. Abe;Yuji Sasanuma

Configurational Properties of Poly(1-alkylphosphirane)and Poly(1-phenylphosphirane)

聚(1-烷基膦)和聚(1-苯基膦)的构型性质

• 发表时间: 2010
• 作者: Yuji Sasanuma;Yoko Ogawa;Masanao Matsumoto
• 通讯作者: Masanao Matsumoto

Poly(N-protected ethylene imine-alt-ethylene sulfide) block to functionalize polymeric materials

• DOI: 10.1039/c1py00264c
• 发表时间: 2011-09
• 期刊: Polymer Chemistry
• 影响因子: 4.6
• 作者: Y. Hori;Na Pei;Ryota Kumagai;Yuji Sasanuma

NMRと計算科学の相補的利用による高分子の特性解析と分子設計

通过核磁共振和计算科学的互补使用进行聚合物的表征和分子设计

• 发表时间: 2013
• 作者: 阿部大典,笹沼裕二;中嶋健,西敏夫;笹沼裕二
• 通讯作者: 笹沼裕二

Molecular Design, Synthesis, and Characterization of Aromatic Poly (alkylene dithioterephthalate) and Poly (alkylene tetrathioterephthalate)

芳香族聚（二硫代对苯二甲酸亚烷基酯）和聚（四硫代对苯二甲酸亚烷基酯）的分子设计、合成和表征

• 发表时间: 2012
• 作者: Kenichi Nakahara;Anelise Ehrhardt;Satoko Okubayashi;Daisuke Abe and Yuji Sasanuma
• 通讯作者: Daisuke Abe and Yuji Sasanuma