Raman Vinay, Hatton T Alan, Olsen Bradley D
Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA, 02139, USA.
Macromol Rapid Commun. 2014 Dec;35(23):2005-11. doi: 10.1002/marc.201400373. Epub 2014 Oct 13.
The combination of external potential dynamics and Brownian dynamics is introduced to study the kinetics of orientational ordering in block copolymer/superparamagnetic nanoparticle composites where the particles are smaller than the domain spacing and preferentially segregate into one block of the copolymer. This simulation method accounts for both excluded volume interactions and dipolar interactions between particles to quantify alignment kinetics. Two-dimensional simulations reveal that higher dipolar interaction strengths lead to faster alignment of the block copolymer, where the orientation kinetics obeys an exponential rate law. The observed rate of alignment increases with increasing dipolar interaction strength and is dependent on the initial state of the block copolymer. The primary mechanism of orientational ordering is found to be the redistribution of monomer segments leading to bridging and growth of the block copolymer domains around the nanoparticles.
引入外部势动力学和布朗动力学的组合来研究嵌段共聚物/超顺磁性纳米颗粒复合材料中的取向有序动力学,其中颗粒小于域间距并优先偏析到共聚物的一个嵌段中。这种模拟方法考虑了颗粒之间的排除体积相互作用和偶极相互作用,以量化排列动力学。二维模拟表明,较高的偶极相互作用强度导致嵌段共聚物的排列更快,其中取向动力学服从指数速率定律。观察到的排列速率随着偶极相互作用强度的增加而增加,并且取决于嵌段共聚物的初始状态。发现取向有序的主要机制是单体链段的重新分布,导致纳米颗粒周围嵌段共聚物域的桥接和生长。