Monte Carlo Simulation of Strain-Enhanced Stereocomplex Polymer Crystallization
Monte Carlo Simulation of Strain-Enhanced Stereocomplex Polymer Crystallization
复制标题
应变增强立体复合聚合物结晶的蒙特卡罗模拟
DOI：
10.1021/acs.jpcb.8b07499
复制
发表时间：
2018
影响因子：
3.3
通讯作者：
Hu Wenbing
中科院分区：
文献类型：
--
作者：
Guan Xinchao;Wang Jiping;Hu Wenbing
我们进行了动态Monte Carlo模拟，以研究在半-半对称外消旋聚合物共混物中，均相组分和立体复合物结晶的驱动力单独增强下的应变诱导聚合物结晶。结果表明，与之前模拟中没有任何应变的模板诱导晶体生长的平行情况相比，聚合物应变显着增强了立体复合物结晶。我们将这一结果归因于应变诱导的聚合物结晶有利于在高温下的分子间晶体成核，这有利于立体复合物结晶。我们的观察提供了一个分子水平的解释应变或剪切增强的立体复合物结晶外消旋聚乳酸共混物。
We performed dynamic Monte Carlo simulations to investigate strain-induced polymer crystallization under separate enhancements of the driving forces for homocomponent and stereocomplex crystallization in the half–half symmetric racemic polymer blends. The results showed that the polymer strain significantly enhances the stereocomplex crystallization, in comparison to the parallel cases of template-induced crystal growth without any strain in the previous simulations. We attributed the results to the strain-induced polymer crystallization favoring intermolecular crystal nucleation at high temperatures, which benefits the stereocomplex crystallization. Our observations provided a molecular-level interpretation to the strain- or shear-enhanced stereocomplex crystallization in the racemic polylactide blends.