【摘要】 采用分子动力学(MD)模拟方法研究了半灵活主链型液晶聚合物(LCPs)的结构特性,其中分子链通过最新定义的模型——Solo-LJ-SP-GB模型来描述。该模型已被证实所需计算时间不到传统GB／LJ模型的十分之一,可大大地提高计算效率。通过模拟半灵活主链型LCPs的液晶形成过程,研究了LCP分子中不同个数的间隔体对该材料热力学特性的影响。研究发现其热力学特性呈现出与间隔体个数相关的奇偶效应,这与现有试验结果相当吻合。通过对半灵活主链型LCPs的局域空间方位时间相关函数及平移灵活性的测量,并与传统GB／LJ模型的模拟结果相比较,发现两种模型显示出相似的各向异性及灵活性。更多还原

【Abstract】 The structural properties of semi-flexible main chain liquid crystalline polymers(LCPs) are investigated by the method of molecular dynamics(MD) simulations. In semi-flexible main chain LCPs, molecular chains are described by the newly developed model called Solo-LJ-SP-GB model. It has been proven that the computational time the model takes is less than 10％of that the traditional GB/LJ model takes during the MD simulations of LCPs, which greatly improves the computational efficiency. During simulating the liquid crystal formation of semi-flexible main chain LCPs, the effects of the number of flexible spacers in LCPs molecules on the thermodynamic properties are studied. It is found that the thermodynamic properties depending on the number of flexible spacers show odd-even effects, which agrees with the existing experimental data. The local orientational correlation time function and translational mobility of semi-flexible main chain LCPs are calculated and compared with the simulation results of the traditional GB/LJ model, which suggests that these two models have similar anisotropy and mobility.更多还原