侧链液晶聚合物相转变点的分子动力学模拟

Phase Transition Temperatures of Side Chain Liquid Crystal Polymer from Molecular Dynamics Simulation

液晶基本上可分为３类：向列型液晶、近晶型液晶和胆甾型液晶［１］．液晶材料的相转变温度的预测对选择和设计液晶材料具有非常重要的作用．本文用分子动力学模拟法对聚［ω－（４′－甲氧基联苯－４－氧基）己基］甲基丙烯酸酯（ＰＭ６ＭＰＰ）单链分子进行了研究，模拟...

In this paper, phase transition temperatures of side chain liquid crystal polymer were predicted by molecular dynamics simulation. We analyzed the change of energy and the degree of similarity( S ) with the temperature varying. The simulated phase transition temperatures agree with the experimental values in a proper deviation.