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

复杂液体、溶液、界面和成核过程的理论和模拟

• 批准号: 1314-2013
• 负责人: Patey, Grenfell
• 金额: $ 5.03万
• 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: 2017
• 资助国家: 加拿大
• 起止时间: 2017-01-01 至 2018-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=632373
• 关键词: Theory; Simulation; Complex; Liquids; Solutions

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.

这一建议涉及复杂的液体和溶液，无论是在均相和在情况下，界面的相互作用是至关重要的。长期目标是获得对具有基础和实际重要性的系统的微观理解。这是通过将第一性原理统计力学分析与现代计算机模拟方法相结合来实现的。目前的研究主要集中在以下几个方面：(1)水异常成因及相关问题。水的重要性显而易见，但其不同寻常的物理性质在分子水平上还没有得到很好的理解。我们工作的目的是直接将水的异常与局部分子排列联系起来。(2)非均相冰核。冰成核在许多环境和生物系统中都是非常重要的。我们的目标是确定一个好的冰核的特征，重点是对冰云形成至关重要的大气气溶胶粒子。(3)溶液结晶成核和生长。晶体在溶液中的成核和生长在许多物理过程中都是重要的。我们的重点是了解决定晶体诞生早期阶段的成核机制。(4)水溶液的微观非均质性。一些小的两亲性分子（如醇）的水溶液可以表现出与溶质聚集有关的显著行为。我们正在使用大规模模拟来更清楚地了解这些聚集体的物理性质。(5)室温离子液体。在室温下以液体形式存在的离子化合物具有理论意义，并且作为具有特殊性质的溶剂正在工业上得到应用。我们的重点是了解重要的分子特征，有助于熔点，结构和这些离子液体的动力学。(6)水和离子溶液在纳米孔中的吸附和传输。本项目的目的是研究水和离子溶液在非均匀纳米孔中的吸附、结构和传输。从生物通道的输送和选择性到纳米级流体管道和存储装置的发展，这些系统都具有相关性。