期刊论文

Monte Carlo Simulation of Phase Transition of Random Copolymer Systems

中文

高等学校化学学报

Chemical Research In Chinese Universities

1673-923X

1995

16

7

1140-1142

本校为其他机构

1956年Flory基于Onsager的思想提出了高分子有序化的“堆积原理”,即由于链的非柔顺性导致链构象的空间各向异性,只有有序化排列才能在有限的空间中放入大量的各向异性分子而不必改变其构象,由此发展的平均场格子理论被向列型有序的Monte Carlo模拟所证明。而Maier和Saupe却提出仅仅由于分子间取向相关的相互作用力可以导致小分子液晶的一级有序化转变,Baumgartner采用Monte Carlo模拟证明这种相互作用力也是高分子向列型有序的必要条件。 我们通过对结晶高分子中存在的相互作用力分析,发现尽管稳定的有序构象主要来自于分子内相互作用的贡献,但分子间密堆积效应对长程有序的贡献不容忽视,由此提...

Three Dimensional Monte Carlo simulation of phase transitions is performed at high density of polymers with limited chain length by introducing intramolecular conforma-tional interaction Ec and intermolecular orientation-dependent interaction Ep, the later is considered as the process of compact pairing of non-bond segments according to our 'cooperative pairing model'. We prove that at Ep/Ec=1, the phase transition corresponds to polymer crystallization (Fig. 1,2). Then by randomly introducing non-crystallizable segments which do not take part in cooperative pairing process, we find that the p...