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: 2011
• 资助国家: 加拿大
• 起止时间: 2011-01-01 至 2012-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=473464
• 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.

该提案涉及液体和溶液的平衡和动力学理论。我们考虑本体均质相和界面系统。该研究计划强调理论方法的发展及其在物理兴趣系统中的应用。为了实现这一目标，我们结合了分析统计力学理论和计算机模拟技术。目前的主要研究领域如下：（1）具有壁和场相互作用的向列流体：向列胶体的有序化。固体表面附近的向列液晶是一个深入研究的主题，不仅因为它们的内在兴趣，而且因为它们在显示设备中的关键作用。这种相互作用对于新型材料向列胶体也很重要。我们的目标是对这些系统有一个微观的了解。 (2)蛋白质变性和渗透剂干预。称为渗透剂的有机小分子在保护渗透（水）压力下的生物体方面发挥着至关重要的作用。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。这与大气科学有关，特别是与云的形成有关。目的是更好地了解特定处理和未处理粘土颗粒的水吸附和冰成核特性。 (4) 受限流体中的结构、相变和相互作用。现在人们认识到，与相变相关的现象可以在尺寸从大分子到胶体颗粒到表面的浸入物体之间引起长程力。这些力可以影响重要的物理过程，例如胶体悬浮液的凝结，以及可能影响溶液中聚合物的构型。我们对浸入二元混合物中的化学图案板或颗粒以及图案纳米孔中的水和离子出现的新的但相关的效应感兴趣。 (5)库仑流体。我们的重点是了解影响室温离子液体结构和动力学的重要分子因素。