Structure, Solvation and Dynamics in Ionic Liquids

在这个由实验物理化学计划支持的项目中，费城科学大学的Guillermo Moyna教授及其团队将采用核磁共振（NMR）方法来探测一系列1-烷基-3-甲基咪唑基离子液体（IL）的结构和动力学，以及含有这些IL的溶液，不同极性的共溶剂和各种碳水化合物。具体而言，氘同位素对化学位移、弛豫测量和扩散测定的影响将揭示分子水平相互作用与诸如粘度的性质之间的联系，以及某些离子液体溶解其他物质（诸如源自生物质的碳水化合物）的能力。将进行分子动力学模拟，以补充实验研究，并开发这些系统的原子模型。除了更好地了解基于IL的系统和IL介导的过程的基础科学外，实现项目目标将影响广泛的学科。例如，这些研究的数据可能有助于设计新的IL基介质，这些介质可以直接应用于从水修复到生物质加工的领域。此外，该项目将在实验和理论两个职业生涯的各个层面上吸引学生。这将使研究团队的高级成员能够磨练他们作为教师和导师的技能，同时为团队中的年轻研究人员提供通过化学学习先进化学概念的独特机会。

In this project supported by the Experimental Physical Chemistry Program, Professor Guillermo Moyna at the University of the Sciences in Philadelphia and his group will employ nuclear magnetic resonance (NMR) methods to probe the structure and dynamics of a series of 1-alkyl-3-methylimidazolium based ionic liquids (ILs) and solutions containing these ILs, cosolvents of different polarities, and various carbohydrates. Specifically, deuterium isotope effects on chemical shifts, relaxation measurements, and diffusion determinations will reveal the connection between molecular level interactions and such properties as viscosity, and the ability of certain ILs to dissolve other species such as carbohydrates derived from biomass. Molecular dynamics simulations will be performed to complement the experimental studies and develop atomistic models of these systems. In addition to gaining a better understanding of the basic science of IL-based systems and IL-mediated processes, achieving the project objectives will impact a broad swath of disciplines. For example, the data from these studies may aid in the design of new IL-based media that could find direct application in fields ranging from water remediation to biomass processing. In addition, the project will engage students at various levels of their careers in both experiment and theory. This will allow senior members of the research team to hone their skills as teachers and mentors, while at the same time providing the younger investigators in the group with the unique opportunity of learning advanced chemical concepts by doing chemistry.