Dynamics and Vibrational Spectroscopy of Ionic Liquids Mixtures

在这个由化学系化学结构、动力学和机理以及化学理论、模型和计算方法程序共同资助的项目中，圣母大学的Steven Corcelli教授正在使用分子动力学模拟和理论分析来研究离子液体的结构和动力学。离子液体具有独特的物理和化学性质，是一类具有重要技术价值的材料。这些性质可以通过改变液体中的分子离子或通过形成离子液体与其他溶剂的混合物来设计用于特定的应用。离子液体的潜在应用包括二氧化碳捕获和封存、电池、太阳能电池，以及减少燃烧产生的环境有毒气体。这个项目的重点是含有小分子溶质的离子液体，这些小分子溶质可以作为光谱报告。溶质跨越一系列不同的大小、形状和与周围离子液体的物理相互作用，每个溶质包含一个对其局部环境敏感的振动报告。模拟和随后的理论分析直接与实验测量相联系，以提供分子水平的解释。这项工作的更广泛影响包括发现改进的特定任务离子液体在生产环境清洁和可再生能源和分离过程中的应用可能带来的社会效益。该研究计划还为理论和计算化学领域的研究生和本科生提供了广泛的培训机会，包括来自代表性不足群体的学生。

In this project co-funded by the Chemical Structure, Dynamics, and Mechanisms and the Chemical Theory, Models, and Computational Methods programs of the Chemistry Division, Professor Steven Corcelli (University of Notre Dame) is using molecular dynamics simulations and theoretical analysis to investigate the structure and dynamics of ionic liquids. Ionic liquids are a technologically important class of materials that enjoy unique physical and chemical properties. These properties can be designed for specific applications by modifying the molecular ions in the liquid, or by forming mixtures of ionic liquids with other solvents. Potential applications of ionic liquids include CO2 capture and sequestration, batteries, solar cells, and reduction of environmentally toxic gases as a production of combustion. This project focuses on the ionic liquids that contain small molecular solutes that serve as spectroscopic reporters. The solutes span a range of different sizes, shapes, and physical interactions with the surrounding ionic liquid, and each solute contains a vibrational reporter that is sensitive to its local environment. The simulations and subsequent theoretical analysis connect directly to experimental measurements to provide a molecular-level interpretation. The broader impacts of this work include potential societal benefits from the discovery of improved task-specific ionic liquids for applications in the production of environmentally clean and renewable energy and separation processes. The research program also provides broad training opportunities for graduate students and undergraduate students in theoretical and computational chemistry, including students from underrepresented groups.