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

合作研究：溶剂化离子液体的结构和动力学：混合实验和计算方法

• 批准号: 2154486
• 负责人: Daniel Kuroda
• 金额: $ 33.94万
• 依托单位: Louisiana State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-06-01 至 2025-05-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2154486&HistoricalAwards=false
• 关键词: Collaborative; Research; Structure; Dynamics; Solvate

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.

在化学结构，动力学和机制A（CSDM-A）计划的支持下，路易斯安那州立大学的Daniel Kuroda和Revati Kumar教授以及Villanova大学的Revati Kumar教授正在研究求解的离子液体的求解离子液体的组合。由于正电荷和负电荷之间的吸引力很强，大多数离子化合物（如奶盐）在室温下是固体。但是，情况并非总是如此。在某些情况下，阳性和负离子可以在室温下作为液体存在，dospite强力。这些离子液体具有可用于多种应用的独特特性。不幸的是，只有几个示例，这使得很难根据特定需求调整其属性。在固体离子液体（SIL）中，溶剂样分子被粘在阳性离子上，从而产生了具有离子液体样性能的新型混合物，但可以化学调节。 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堆积如何影响其性质。他们的发现可能会影响许多技术，包括清洁能源所需的下一代电池。该项目还为将成为下一代科学家和工程师的学生提供研究机会。此外，这项工作通过一个简单的教育外展项目影响了普通社区（以“ Po’boy电池”（以著名的路易斯安那州三明治命名），其中中学生和高中生通过常见的家庭材料建立了功能性的电池。研究团队通过开发综合的计算 - 实验 - 实验 - 实验 - 实验 - 实验 - 实验 - 实验性的多长度范围。该协同作用将候选SIL的纳米级分子环境与中尺度的紧急行为联系起来及其在金属表面上的稳定性。这些连接是通过将基于分子的实验（例如常规和时间分辨的红外光谱）与原子模拟，电化学实验和粗粒元建模相结合来实现的。该提案中开发的框架是阐明对已解决的离子液体的更了解，从而直接影响快速生长的区域，例如开发有机合成和下一代储能电解质的新解决方案。参与该项目的学生在激光光谱方法以及计算机模拟算法方面获得了专业知识。该奖项反映了NSF的法定任务，并使用基金会的知识分子优点和更广泛的影响评估审查标准，认为通过评估被认为是宝贵的支持。