化工学报Issue(10)：4157-4167,11.DOI:10.3969/j.issn.0438-1157.2014.10.054
PEO-PPO-PEO嵌段共聚物温敏特性及其影响机制的分子模拟
Molecular simulation：temperature responsiveness of block copolymer PEO-PPO-PEO and underpinned mechanism
摘要
Abstract
Molecular dynamics simulation at all atoms level was used to probe the temperature induced phase transition behavior of single-chain block copolymer PEO-PPO-PEO, represented by Pluronic P85, in different solutions. A negative temperature responsiveness of Pluronic P85 in polar solvent such as water and methanol was observed, in which the increase in temperature promoted the breakage of hydrogen bonds between the PPO and PEO respectively with the solvents and thus resulted in the desolvation of PPO and PEO. This thus led to collapse of the polymer as a result of enhanced intramolecular interaction and the release of solvent molecules. On the contrary, a positive temperature responsiveness of Pluronic P85 was shown in toluene, in which the increase in temperature weakened the intramolecular interaction and thus enabled conformational flexibilities. The temperature responsiveness of the solvation of PEO and PPO block was also simulated, which offered a theoretical basis for the molecular design and applications of these PEO-PPO-PEO block copolymers.关键词
PEO-PPO-PEO/有机溶剂/分子模拟/相变行为Key words
PEO-PPO-PEO/organic solvents/molecular dynamics simulation/phase behavior分类
化学化工引用本文复制引用
陈功,朱晶莹,戈钧,卢滇楠,刘铮..PEO-PPO-PEO嵌段共聚物温敏特性及其影响机制的分子模拟[J].化工学报,2014,(10):4157-4167,11.基金项目
国家自然科学基金项目(21276138)；国家高技术研究发展计划项目(2012AA022210)。 （21276138）
