CAREER: Molecular Characterization of Motions, Interactions, and Structure of the Lithium Salts in Organic Solvents via Non-Linear Infrared Spectroscopy

在这项由化学部化学结构动力学和机理(CSDM-A)项目资助的项目中，路易斯安那州立大学的丹尼尔·黑田东彦教授和他的本科生和研究生正在使用先进的激光方法和计算机模拟来研究锂盐在不同有机溶剂中的化学结构。锂盐有机溶液通过在能量储存、药物配方和工业化学过程中的使用，在科学和工程中变得无处不在。锂盐含有带正电的锂离子(“阳离子”)和带负电的离子(“阴离子”)。溶剂分子在盐的阳离子和阴离子周围的排列方式决定了溶液的性质，例如它的导电性。观察这种分子排列是困难的，因为分子和离子总是在整个溶液中快速移动。黑田东彦教授的团队使用先进的激光光谱仪，瞬时探测液体中锂盐组分的空间排列。这些研究促进了科学家对离子溶液结构的总体理解，并最终可能帮助工程师为不同的技术应用设计锂盐解决方案。黑田东彦教授和他的研究小组利用包括二维红外光谱在内的一系列红外激光光谱仪，获得有机溶剂中锂盐的动力学和结构信息。这种方法本身已经显示出很大的前景，但当与成熟的理论方法相结合时，可以提供直接的分子洞察力。因此，实验方法使人们能够获得锂盐在不同有机溶液中的全面分子图像，包括离子对的形成和解离。这些研究成果也为锂盐溶液的合理设计提供了指导，如电化学储存系统等。所有参与该项目的学生都接受了现代超快激光光谱仪、计算机模拟、数据分析和理论建模方面的培训。除了高等教育部分，该奖项的外展部分还侧重于帮助和协助高中教师准备课程和课外活动，并让高中生有机会在大学化学实验室环境中进行大学水平的化学实验室课程。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

In this project funded by the Chemical Structure Dynamics and Mechanism (CSDM-A) program of the Chemistry Division, Professor Daniel Kuroda of Louisiana State University and his undergraduate and graduate students are using advanced laser methods and computer simulations to study the chemical structure of lithium salts in different organic solvents. Organic solutions of lithium salts have become ubiquitous to science and engineering, through their use in energy storage, pharmaceutical formulations, and industrial chemical processes. Lithium salts contain positively charged lithium ions ("cations") and negatively charged ions ("anions"). How the molecules of the solvent are arranged around the cations and anions of the salt determines the properties of the solution, for instance its electrical conductivity. Observing such molecular arrangements is difficult because the molecules and ions are always moving quickly throughout the solution. Professor Kuroda's group uses advanced laser spectroscopies to instantaneously probe the spatial arrangement of the lithium salt components in the liquid. These studies are advancing scientists' general understanding of the structure of ionic solutions, and may ultimately help engineers design lithium salt solutions for different technological applications. Prof. Daniel G. Kuroda and his research group utilizes an array of infrared laser spectroscopies, including two dimensional infrared spectroscopy, to obtain dynamics and structural information about lithium salts in the organic solvents. The approach has shown substantial promise on its own, but when combined with well-established theoretical methodologies provides direct molecular insights. Thus, the experimental methodology allows one to obtain a comprehensive molecular picture of lithium salts in different organic solutions, including the formation and dissociation of ion pairs. The research products also serve as guides for the rational design of the lithium salt solutions in applications, such as electrochemical storage systems. All of the students involved in the project receive training in modern ultrafast laser spectroscopies, computer simulations, data analysis, and theoretical modeling. In addition to the higher education component, the outreach part of the award also focuses on helping and assisting high school teachers in preparing curricular and extra-curricular activities, and on giving high school students the opportunity of performing college level chemistry laboratory classes in the university chemistry laboratory environment.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.