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

本项目将研究的阶段和动态行为的 用统计理论和 计算机仿真 具体目标包括发展和 验证一种新的蒙特卡罗方法，用于评估 在二元介晶系统中各向同性-相变， 模拟以检查和量化溶质影响 过渡的存在和位置的特征， 使用模拟来区分两种不同的 模拟非线性混合物的理论方法，以及 模拟研究输运性质向列相作为一个 结构函数与各向同性晶体的存在 过渡 液晶具有广泛的技术相关性， 电脑和手表显示器到高清晰度电视， 仿生学和对细胞膜的基本理解 特性. 这个项目将带来最新进展的工具 在统计热力学和先进的计算机模拟 对液体的基本理解 晶体行为

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.