关键词: Solo-LJ-SP-GB模型, 分子动力学模拟, 各向异性, 平移灵活性, 奇偶效应, 液晶聚合物

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.

Key words: Molecular dynamics simulations, Solo-LJ-SP-GB model, Liquid crystalline polymers, Odd-even effects Anisotropy, Translational mobility