Theory of Inhomogeneous and Confined Fluids

教授约翰周是由资助的理论和 计算化学程序来研究非均相和 封闭流体 Weeks将使用一种新颖的身体暗示方法 用于处理不均匀流体，该不均匀流体以自洽的方式结合了 平均场处理的吸引力与一个潜在的准确 排斥力相关性的处理。 该方法产生一个 非均匀排斥力参考流体，其结构近似 这是整个系统的。 研究的第二个主题是 推广了大卫钱德勒关于高斯场论的工作， 液体中的密度波动，其中排除体积效应 的理由：建筑 这允许一种新的和物理激励的方式来获得 重要的积分方程类。 建议的应用包括 壁面的润湿和干燥效应，狭缝孔中的吸附， 纳米管、聚合物和自由液-气界面。 两 分析理论和计算机模拟将在这方面 research. 实验表明，无论是静态和动态性能， 不均匀的流体，特别是当被限制在小孔或狭缝中时， 与均匀系统的情况有很大不同。 新的理论观点 来帮助理解这些令人惊讶的结果， 化学、物理、流体等多个基础研究领域 力学 此外，这些想法可能会有实际应用， 材料加工操作涉及润滑、摩擦和磨损。

Professor John Weeks is supported by a grant from the Theoretical and Computational Chemistry Program to study the theory of inhomogeneous and confined fluids. Weeks will use a novel and physically suggestive method for treating nonuniform fluids that combines, in a self-consistent way, a mean field treatment of the attractive forces with a potentially exact treatment of the repulsive force correlations. The method yields a nonuniform repulsive force reference fluid whose structure approximates that of the full system. A second major theme of the research generalizes the work by David Chandler on a Gaussian field theory for density fluctuations in liquids, where excluded volume effects are taken into account. This allows a new and physically motivated way of deriving important classes of integral equations. Proposed applications include wetting and drying effects at walls, adsorption in slit pores and nanotubes, polymers, and the free liquid-vapor interface. Both analytical theory and computer simulations will be employed in this research. Experiments have shown that both the static and dynamic properties of nonuniform fluids, particularly when confined in small pores or slits, differ dramatically from those of uniform systems. New theoretical ideas are needed to help make sense of these surprising results that impact on a number of basic research areas in chemistry, physics, and fluid mechanics. In addition, these ideas could have practical applications to materials processing operations involving lubrication, friction and wear.