基板表面对液晶系统影响的分子动力学模拟-理论物理专业论文.docxVIP

基板表面对液晶系统影响的分子动力学模拟 基板表面对液晶系统影响的分子动力学模拟 PAGE PAGE ii （2）由于基板和沟槽的影响，沟槽中分子的局部序参数较小；第六、七层分子的序 参数较大，其原因主要是沟槽对槽外分子影响变小，分子受的束缚变小，所以分子具有较 强的流动性，取向容易发生变化。第七层以上的分子的序参数慢慢的减小，主要是表面效 应的作用。 我们的结果给出了液晶分子在基板表面时取向变化的微观图像，加深了对表层液晶 分子取向变化机理的理解。液晶分子在基板表面的取向是液晶分子与基板表面分子的分子 间相互作用、沟槽的几何约束作用以及液晶分子间的相互作用共同起作用的结果。因此， 为了获得较好的取向效果，液晶器件基板表面的加工工艺应当尽可能保证使这些因素互相 协调。 关键词：液晶，5CB，沟槽，基板，分子动力学模拟 河北工业大学硕士学位论文 MOLECULAR DYNAMICAL SIMULATION OF THE EFFECT OF SUBSTRATE ON THE SYSTEM OF LIQUID CRYSTAL ABSTRACT Liquid crystal (LC) is different from the liquid and crystal , it is an independent material form. It has the flow of liquid, but also has the crystal anisotropy. Nowadays, liquid crystal has been widely used in all aspects of life, so research on liquid crystal is very important. However, most studies of liquid crystal material are macroscopic, while the macroscopic properties are determined by microscopic structures and the interactions. We applied molecular dynamical simulation and constructed a carbon substrate with a groove. With 5CB molecules on this substrate we simulated the effects of the grooved surface on the orientation of the liquid crystal molecules. 5CB is a typical nematic liquid crystal at room tempreture. Its head is rigid, while its tail is very soft, so it can rotate easily. In this paper, we use the molecular dynamics simulation software Gromacs to simulate liquid crystal 5CB. We setup a model that contains 160 5CB liquid crystal molecules and 12 carbon broads. We put the model in the periodic box 4.686nm×4.674nm×4.57nm for the simulation. Furthermore, there are 40 5CB molecules arranging in the groove. The total simulation time is 93 ns. The main results we obtained are as follows: The substrate surface has a strong bounding effect on the LC molecules, and the groove has a geometric constraint on the LC molecules. The first layer molecules contacting directly with the substrate surface has a slower orientation change, which means that the substrate has a stronger effect over