Research Initiation Awards: Molecular Thermodynamics and Transport Properties of Model Liquid-Crystalline Mixtures

本项目将利用统计理论和计算机模拟来研究向列相液晶混合物的相和动力学行为。具体目标包括开发和验证用于评估二元向列相体系中各向同性-向列相转变的新的蒙特卡罗方法，使用模拟来检查和量化溶质特性对转变的存在和位置的影响，使用模拟来区分模拟向列相混合物的两种不同的理论方法，并使用模拟来检查向列相中的输运性质作为各向同性向列相转变的结构和存在的函数。液晶具有广泛的技术相关性，从计算机和手表显示器到高清晰度电视、仿生学和对细胞膜属性的基本了解。这个项目将从统计热力学的最新进展和先进的计算机模拟技术中引入工具，以支持对液晶行为的基本理解。

This project will investigate the phase and dynamic behavior of nematic liquid crystal mixtures using both statistical theory and computer simulation. Specific objectives include development and verification of a novel Monte Carlo method for evaluating the isotropic-nematic transition in binary mesogenic systems, use of simulation to examine and quantify effects of solute characteristics on the existence and location of the transition, use of simulation to distinguish between two different theoretical approaches to modeling nematic mixtures, and use of simulation to examine transport properties in nematics as a function of structure and existence of the isotropic-nematic transition. Liquid crystals have widespread technological relevance, from computer and watch displays to high definition television, biomimetics, and fundamental understanding of cell membrane properties. This project will bring tools from recent advances in statistical thermodynamics and advanced computer simulation technology to bear upon the fundamental understanding of liquid crystals behavior.