Collaborative Research: Structure and Dynamics of Solvate Ionic Liquids: A Mixed Experimental and Computational Approach

在化学系化学结构、动力学和机理A （CSDM-A）项目的支持下，路易斯安那州立大学的Daniel Kuroda教授和Revati Kumar教授以及维拉诺瓦大学的Ryan Jorn教授正在使用复杂的激光实验和计算机模拟相结合的方法研究溶剂化物离子液体。由于正电荷和负电荷之间的强烈吸引力，大多数离子化合物（如食盐）在室温下是固体。然而，情况并非总是如此。在某些情况下，正离子和负离子可以在室温下以液体的形式存在，尽管有很强的作用力。这些离子液体具有独特的性质，可以用于各种应用。不幸的是，只有几个例子，这使得很难根据特定需求调整它们的属性。在溶剂离子液体（SILs）中，类似溶剂的分子被粘在正离子上，从而形成一种新型混合物，它具有类似离子液体的性质，但可以进行化学调整。Kuroda、Kumar和Jorn教授正在将计算机模拟与实验测量相结合，以确定液体中离子的分子包装如何影响它们的性质。他们的发现可能会对许多技术产生影响，包括清洁能源存储所需的下一代电池。该项目还为将成为下一代科学家和工程师的学生提供了研究机会。此外，这项工作还通过一个简单的教育推广项目“the Po’boy Battery”（以著名的路易斯安那三明治命名）影响了普通社区，在这个项目中，初高中学生用常见的家用材料建造一个功能电池。该研究小组通过开发跨多个长度尺度的综合计算-实验形式，正在推进溶剂化物离子液体领域。这种协同作用将候选SILs的纳米级分子环境与中尺度的涌现行为及其在金属表面的稳定性联系起来。这些联系是通过结合基于分子的实验（如常规和时间分辨红外光谱）与原子模拟、电化学实验和粗粒度建模来实现的。本提案中开发的框架阐明了对溶剂化物离子液体的更好理解，从而直接影响了快速增长的领域，例如用于有机合成的新溶剂和下一代储能电解质的开发。参与这个项目的学生将获得激光光谱方法和计算机模拟算法方面的专业知识。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

With support from the Chemical Structure, Dynamics, and Mechanisms A (CSDM-A) program in the Division of Chemistry, Professors Daniel Kuroda and Revati Kumar of Louisiana State University and Professor Ryan Jorn of Villanova University are studying solvate ionic liquids using a combination of sophisticated laser experiments and computer simulations. As a result of the strong attraction between the positive and negative charges, most ionic compounds (like table salt) are solids at room temperature. This is not always the case, however. In some cases, the positive and negative ions can exist as a liquid at room temperature, despite the strong forces. These ionic liquids have unique properties that can be harnessed for a variety of applications. Unfortunately, there are only a few examples, which makes it difficult to adjust their properties for specific needs. In solvate ionic liquids (SILs), solvent-like molecules are stuck to the positive ions, resulting in a novel mixture that has ionic liquid-like properties, but which can be chemically tuned. Professors Kuroda, Kumar and Jorn are combining computer simulation with experimental measurement to determine how the molecular packing of the ions in the liquid influences their properties. Their discoveries could have impact on many technologies, including next generation batteries needed for clean energy storage. The project is also providing research opportunities for students who will become the next generation of scientists and engineers. In addition, this work impacts the general community through a simple educational outreach project entitled "The Po’boy Battery" (named after the famous Louisiana sandwich), in which middle and high school students build a functional battery from common household materials.The research team is advancing the field of solvate ionic liquids via the development of an integrated computational - experimental formalism spanning multiple length scales. The synergy connects the nanoscale molecular environments of candidate SILs to emergent behavior at the mesoscale and their stability at metal surfaces. These connections are achieved by combining molecular based experiments (such as conventional and time resolved infrared spectroscopy) with atomistic simulations, electrochemical experiments, and coarse-grained modeling. The framework developed in this proposal is elucidating a greater understanding of solvate ionic liquids, thereby directly impacting rapidly growing areas such as the development of new solvents for organic synthesis and next-generation energy storage electrolytes. The students involved in this project gain expertise in laser spectroscopic methods as well as computer simulation algorithms.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.