Polymer ( IF 4.6 ) Pub Date : 2017-10-21 , DOI: 10.1016/j.polymer.2017.10.031 Tsutomu Furuya , Tsuyoshi Koga
We study the inclusion complex formation of cyclodextrins and a single polymer chain by a grand canonical Monte Carlo simulation and by a statistical-mechanical theory. The filling ratio of the polymer chain by threaded cyclodextrins is calculated and shows good agreement with reported experimental results. The adsorption isotherm of the filling ratio is also derived by the statistical-mechanical theory. We confirm the significance of hydrogen bonds between cyclodextrins for the inclusion complex formation. When hydrogen bonds can be formed between cyclodextrins, the filling ratio drastically increases at a certain concentration of the cyclodextrins, and inclusion complexes are formed. However, inclusion complexes are rarely formed without hydrogen bonds. We also find the expansion of size of the polymer chain with the development of one-dimensional aggregates constructed by threaded cyclodextrins along the polymer chain.
中文翻译:
环糊精与单聚合物链包合物形成的理论研究
我们通过经典的蒙特卡洛模拟和统计力学理论研究环糊精和单个聚合物链的包合物的形成。计算了带螺纹的环糊精对聚合物链的填充率,与已报道的实验结果显示出很好的一致性。填充率的吸附等温线也由统计力学理论得出。我们证实环糊精之间的氢键对于包合物形成的重要性。当可以在环糊精之间形成氢键时,在一定浓度的环糊精下填充率急剧增加,并形成包合物。但是,几乎没有氢键就形成了包合物。