Numerical Simulations of Nematic Liquid Crystals

9528092 Pelcovits这是一个赠款的更新建议，最初是根据程序计算方法真实的材料（CARM）资助。本工作涉及的平衡和非平衡性质的研究，使用大规模的计算。先前开发的（根据CARM）顺序和并行分子动力学（使用Gay-Berne势）代码将分别在工作站和大规模并行机上运行。 具体目标包括向列相快速淬火后的动力学，特别强调拓扑缺陷的行为和向列相对电场的响应。 液晶用于平板显示器和电子及光子器件。 本基金将利用大规模计算研究液晶的微观分子性质与材料响应之间的关系。 这项工作遵循早期的发展，由CARM赠款支持的分子动力学代码。目前的工作将有助于阐明向列相的微观性质和它们对快速冷却和外加电场的宏观响应之间的关系。 ***

9528092 Pelcovits This is a renewal proposal of a grant that was originally funded under the program Computational Approaches to Real Materials (CARM). The work involves a study of the equilibrium and nonequilibrium properties of the nematic liquid crystals using large scale computation. Previously developed (under CARM) sequential and parallel molecular dynamics (using Gay-Berne potentials) codes will be run on workstations and massively parallel machines respectively. The specific objectives include the dynamics of nematics after rapid quenches, with special emphasis on the behavior of topological defects and the response of nematics to electric fields. %%% Liquid crystals are used in flat panel displays and electronic and photonic devices. The present grant is to study, using large scale computation, the relationship between the microscopic molecular properties and the material response of the nematic liquid crystals. The work follows the earlier development of the molecular dynamics codes supported by a CARM grant. The present work will help elucidate the relationship between the microscopic properties of nematics and their macroscopic response to rapid cooling and to applied electric fields. ***