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在传统的Gay-Berne(GB)/Lennard-Jones(LJ)模型的基础上,发展了一种用于模拟半刚性主链型液晶聚合物(LCP)的分子级模型,命名为Solo-LJ-SP-GB模型.单一的LJ联合体和非线性弹簧被用于描述LCP分子中的间隔体.用分子动力学模拟半刚性主链型LCP系统(该系统由169条分子链组成,每两个刚性体之间的间隔体个数为6)时,该模型所需的计算时间不到传统的GB/LJ模型所需时间的十分之一,大大地提高了计算效率.通过采用该模型模拟半刚性主链型LCP的相变问题,观察到了与半刚性主链型LCP分子中间隔体个数相关的热力学的奇偶效应以及从等方相到向列相的相转变过程.这些模拟结果与当前的试验结果相当符合,从而表明了该模型可以较为准确地描述出半刚性主链型LCP的结构特性.
Based on the traditional Gay-Berne (GB) / Lennard-Jones (LJ) model, a molecular-level model for simulating semicircle backbone chain liquid crystal polymer (LCP) has been developed named Solo-LJ- The SP-GB model. A single LJ constellation and a non-linear spring are used to describe the spacers in the LCP molecule. Molecular dynamics simulations of semirigid backbone LCP systems consisting of 169 molecular chains, each two The number of spacers between rigid bodies is 6), the computational time required by this model is less than one tenth of the time required by the traditional GB / LJ model, which greatly improves the computational efficiency.By using this model to simulate The semi-rigid main chain LCP phase transition problem was observed in the thermodynamic odd-even effect related to the number of spacers in semi-rigid main chain LCP molecules and the phase transition from isotropic to nematic phase. The current experimental results are in good agreement, which shows that the model can describe the structural characteristics of semi-rigid main chain LCP more accurately.