Theory and computer simulation of complex systems: liquids, solutions, and interfaces

复杂系统的理论和计算机模拟：液体、溶液和界面

• 批准号: 1314-2008
• 负责人: Patey, Grenfell
• 金额: $ 8.09万
• 依托单位: University of British Columbia
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2008
• 资助国家: 加拿大
• 起止时间: 2008-01-01 至 2009-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=388434
• 关键词: Theory; computer; simulation; complex; systems

This proposal concerns the equilibrium and dynamical theory of liquids and solutions. We consider both bulk homogeneous phases and interfacial systems. The research program emphasizes the development of theoretical methods and their application to systems of physical interest. To achieve this end, we employ a combination of analytical statistical mechanical theories and computer simulation techniques. Principal areas of current research are as follows: (1) Nematic Fluids with Wall and Field Interactions: Ordering of Nematic Colloids. Nematic liquid crystals near solid surfaces are a topic of intense research both for their intrinsic interest, and because of their key role in display devices. Such interactions are also important in a new type of materials, nematic colloids. Our objective is to gain a microscopic understanding of these systems. (2) Protein Denaturation and Osmolyte Intervention. Small organic molecules called osmolytes play a crucial role in protecting biological organisms under osmotic (water) stress. Our focus is on understanding how the osmolyte, trimethylamine-N-oxide, prevents protein denaturation in stressful conditions. (3) Water Adsorption and Ice Nucleation on Clay. This is relevant to atmospheric science, particularly to cloud formation. The aim is to better understand the water adsorption and ice nucleation properties of particular treated and untreated clay particles. (4) Structure, Phase Transitions, and Interactions in Confined Fluids. It is now recognized that phase-change-related phenomena can induce long-range forces between immersed objects ranging in size from large molecules, to colloidal particles, to surfaces. These forces can influence physically important processes such as coagulation of colloidal suspensions, and possibly the configuration of polymers in solution. We are interested in new but related effects that emerge for chemically patterned plates or particles immersed in binary mixtures, and for water and ions in patterned nanopores. (5) Coulombic Fluids. Our focus is on understanding the important molecular factors that contribute to the structure and dynamics of room temperature ionic liquid.

这个建议涉及液体和溶液的平衡和动力学理论。我们认为，散装均相和界面系统。该研究计划强调理论方法的发展及其在物理系统中的应用。为了实现这一目标，我们采用分析统计力学理论和计算机模拟技术相结合。目前的主要研究领域如下：（1）具有壁面和场相互作用的向列相流体：向列相胶体的有序化。近固体表面的向列型液晶是一个激烈的研究课题，既因为他们的内在利益，因为他们在显示设备中的关键作用。这种相互作用在一种新型材料--胶体中也很重要。我们的目标是获得这些系统的微观理解。(2)蛋白质变性和渗透调节剂干预。被称为渗透压调节剂的有机小分子在渗透（水）胁迫下保护生物有机体方面起着至关重要的作用。我们的重点是了解渗透剂，三甲胺-N-氧化物，如何防止蛋白质在压力条件下变性。(3)粘土上的水吸附和冰成核。这与大气科学，特别是云的形成有关。目的是更好地了解特定处理和未处理的粘土颗粒的吸水和冰成核特性。(4)受限流体中的结构、相变和相互作用。现在人们认识到，相变相关的现象可以在浸没的物体之间产生长程力，这些物体的尺寸从大分子到胶体颗粒再到表面。这些力可以影响物理上重要的过程，如胶体悬浮液的凝聚，并可能在溶液中的聚合物的配置。我们感兴趣的是新的，但相关的影响，出现化学图案化板或颗粒浸入二元混合物，水和离子图案化的纳米孔。(5)库仑流体我们的重点是了解有助于室温离子液体的结构和动力学的重要分子因素。