嵌段高分子尾形链构象性质的Monte Carlo研究  

Monte Carlo Study on Conformation Properties of Tail-like Chain of Block Copolymer

作　　者：黄建花[1] 蒋文华[2] 韩世钧[2] 

机构地区：[1]浙江工程学院应用化学系,杭州310033 [2]浙江大学化学系,杭州310027

出　　处：《高等学校化学学报》2004年第1期179-183,共5页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金 (批准号 :2 0 2 0 40 14和 2 0 0 760 3 8);浙江省自然科学基金 (批准号 :2 0 2 0 3 0 )资助

摘　　要：基于简立方格点模型对 AB两嵌段高分子尾形链的构象性质及其链节的空间分布进行了 Monte Carlo模拟 .结果表明 ,链的尺寸、形状和链节的空间分布等统计性质和 B链节与平面壁之间的相互吸引能有关 .随着 B链节与壁之间的吸引能的增加 ,链的尺寸和形状均呈现出先下降后升高的变化趋势 ,而且 B链节的比例越大 ,这种变化越明显 .The conformation properties and the spatial segment distribution of AB tail-like block copolymer are studied by means of dynamic Monte Carlo simulations based on the Metropolis method. The chain is self-avoiding on the simple cubic lattice, and the flat surface is located at z=0. An attractive energy -ε(ε>0) is assumed between segment B and the flat surface when segment B is at z=1. It is found that the chain dimension, shape and spatial segment distribution are dependent on the attraction energy -ε. At small ε, the sub-chain A contracts at first, while with increasing ε farther, the sub-chain B extends along the surface. In conclusion, we find that both the mean-square radius of gyration 〈S2〉 and the mean asphericity parameter 〈A〉 drop firstly and then go up with the increase of the energy ε. The spatial segment distribution also shows that both the segments A and B shift to the surface with increasing ε. At large ε, roughly all segments B are at the first layer z=1. The dependence of the conformation properties on the proportion of segment B is also investigated. With the increase of the attractive segment B, the variation of conformation properties with the energy ε becomes much more obvious.

关 键 词：嵌段共聚物 尾形链 构象 MONTECARLO模拟 空间取向 

分 类 号：O631.1[理学—高分子化学]