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Monte Carlo Simulation of Coil-to-Globule Transition of Compact Polymer Chains: Role of Monomer Interacting
Xin-ke Zhang,Jia-ye Su*
Author NameAffiliationE-mail
Xin-ke Zhang Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China  
Jia-ye Su* Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China jysu@njust.edu.cn 
Abstract:
Coil-to-globule transitions are fundamental problems existing in polymer science for several decades;however, some features are still unclear, such as the effect of chain monomer interaction. Herein, we use Monte Carlo simulation to study the coil-to-globule transition of simple compact polymer chains. We first consider the finite-size effects for a given monomer interaction, where the short chain exhibits a one-step collapse while long chains demonstrate a two-step collapse, indicated by the specific heat. More interestingly, with the decrease of chain monomer interaction, the critical temperatures marked by the peaks of heat capacity shift to low values. A closer examination from the energy, mean-squared radius of gyration and shape factor also suggests the lower temperature of coil-to-globule transition.
Key words:  Coil-to-globule transition, Polymer, Monte Carlo
FundProject:
紧密高分子链从无规线团到球形相变的蒙特卡洛模拟:链单体的相互作用
张鑫柯,苏加叶*
摘要:
本文采用蒙特卡洛模拟研究紧密高分子单链的无规线团到球形转变过程. 首先,研究某一固定链单体的相互作用下的有效尺寸效应,并发现短链表现出一次的坍塌相变,而长链则出现两次,这从热熔曲线上可以明显看出. 随着链单体相互作用的减小,热熔曲线上峰值对应的转变温度朝着低温转移. 从体系的能量、均方回转半径和形状因子可以进一步看出,高分子相变发生在更低的温度区间. 这些结果有助于加深理解高分子坍塌相变过程中链单体相互作用的影响.
关键词:  无规线团到球形的转变,高分子,蒙特卡洛
DOI:10.1063/1674-0068/31/cjcp1801002
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