Theory and Simulation of Complex Liquids, Solutions, Interfaces, and Nucleation Processes

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This proposal is concerned with complex liquids and solutions, both in homogeneous phases and in situations where interfacial interactions are of crucial importance. The long-term objective is to gain a microscopic understanding of systems that are of both fundamental and practical importance. This is achieved by combining first principles statistical mechanical analyses with modern computer simulation methods. Principal areas of current research are as follows: (1) The Origin of Water's Anomalies and Related Questions. Water is of obvious importance, yet its unusual physical properties are not well understood at the molecular level. The objective of our work is to directly relate water's anomalies to local molecular arrangements. (2) Heterogeneous Ice Nucleation. Ice nucleation is very important in many environmental and biological systems. Our aim is to determine the characteristics of a good ice nucleus, with emphasis on atmospheric aerosol particles that are critical to ice cloud formation. (3) Crystal Nucleation and Growth from Solution. The nucleation and growth of crystals in solution is important in many physical processes. Our focus is to understand the nucleation mechanisms that determine the early stages of crystal birth. (4) Microheterogeneity in Aqueous Solutions. Aqueous solutions of some small amphiphilic molecules such as alcohols can exhibit remarkable behaviour associated with solute aggregation. We are using large-scale simulations to get a clearer picture of the physical nature of these aggregates. (5) Room Temperature Ionic Liquids. Ionic compounds that exist as liquids at room temperature are of theoretical interest, and are finding industrial application as solvents with special properties. Our focus is on understanding the important molecular features that contribute to the melting point, structure, and dynamics of these ionic liquid. (6) Adsorption and Transport of Water and Ionic Solutions in Nanopores. The objective of this project is to investigate adsorption, structure, and transport of water and ionic solutions in inhomogeneous nanopores. Such systems have relevance ranging from transport and selectivity in biological channels to the development of nanoscale fluid conduits and storage devices.