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

这一建议涉及液体和溶液的平衡和动力学理论。我们同时考虑了块体均相和界面系统。该研究计划强调理论方法的发展及其在体育兴趣系统中的应用。为了达到这一目的，我们采用了分析统计力学理论和计算机模拟技术的组合。目前研究的主要领域如下：(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。固体表面附近的向列相液晶由于其固有的兴趣和在显示设备中的关键作用而成为研究的热点。这种相互作用在一种新型材料--向列型胶体中也很重要。我们的目标是从微观上了解这些系统。(2)蛋白质变性和渗透调节。被称为渗透剂的有机小分子在保护渗透(水)胁迫下的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-氧化物如何在应激条件下防止蛋白质变性。(3)粘土对水的吸附和冰核作用。这与大气科学有关，特别是与云的形成有关。其目的是为了更好地了解特殊处理和未经处理的粘土颗粒的吸水和成冰特性。(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大小不一的物体之间产生长程力，从大分子到胶体颗粒，再到表面。这些力可能会影响重要的物理过程，如胶体悬浮液的凝聚，可能还会影响聚合物在溶液中的构型。我们感兴趣的是化学图案板或浸泡在二元混合物中的颗粒，以及有图案的纳米孔中的水和离子所产生的新的但相关的效应。(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。

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.