U.S.-Hungary Chemistry Research: Studies of Electrolyte Solvation in Polar Aprotic Solvents

INT 9907943 Fawcett加州大学戴维斯分校的W.Ronald Fawcett和匈牙利化学研究中心的Gabor Palinkas共同开展的这一美国-匈牙利项目研究了非质子溶剂中的离子溶剂化，这一领域对于了解分子间相互作用、整体溶剂化、溶剂效应和涉及极性基团的表面现象至关重要。他们的合作研究计划有三个组成部分。首先，Fawcett和Palinkas将对乙腈和二甲基亚砜中的离子溶剂化进行理论研究，他们将使用LiI作为电解液的离子-溶剂能面的从头计算。得到的信息将用于后续的分子动力学模拟。第二和第三部分涉及实验工作，其中包括布达佩斯的X射线衍射研究和戴维斯的FTIR(傅立叶变换红外)研究。总体目标是为了更好地了解通常被描述为刘易斯酸碱性的那些溶剂性质。如果成功，这项工作将产生离子-溶剂相互作用的量子力学描述，结果可能适用于分离、离子色谱和电池开发等领域。这个理论和实验物理化学项目通过使美国和中欧的顶尖专家能够在相互感兴趣和能力很强的领域结合互补的人才和汇集研究资源，实现了促进科学知识的计划目标。

INT 9907943FawcettThis U.S.-Hungary project between W. Ronald Fawcett of the University of California Davis and Gabor Palinkas of the Hungarian Chemical Research Center examines ion solvation in aprotic solvents, an area of fundamental importance for understanding intermolecular interactions, bulk solvation, solvent effects and surface phenomena involving polar groups. Their collaborative research plan features three components. First, Fawcett and Palinkas will undertake a theoretical study of ion solvation in acetonitrile and dimethyl sulfoxide using ab initio calculation of ion-solvent energy surfaces with LiI as the electrolyte. The information derived will be used in subsequent molecular dynamics simulations. The second and third parts involve experimental work, which feature X-ray diffraction studies in Budapest and FTIR (Fourier Transform Infrared) studies in Davis. The overall goal is to provide a better understanding of those solvent properties which are commonly described as Lewis acidity and basicity. If successful, the work should yield a quantum mechanical description of ion-solvent interactions and results may be applicable in areas such as separation, ion chromatography, and battery development.This project in theoretical and experimental physical chemistry fulfills the program objective of advancing scientific knowledge by enabling leading experts in the United States and Central Europe to combine complementary talents and pool research resources in areas of strong mutual interest and competence.