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

美国-匈牙利化学研究：极性非质子溶剂中电解质溶剂化的研究

基本信息

批准号：
9907943
负责人：
W. Ronald Fawcett
金额：
$ 3.46万
依托单位：
University of California-Davis
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2000
资助国家：
美国
起止时间：
2000-02-01 至 2004-01-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9907943&HistoricalAwards=false
关键词：
U.S.Hungary Chemistry Research Studies

项目摘要

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.

INT 9907943FAWCETTTHIS US-HUNGARY项目在加利福尼亚大学戴维斯大学W. Ronald Fawcett与匈牙利化学研究中心的Gabor Palinkas之间，研究了Aprotic溶剂中的离子溶剂化，这是一个重要的领域，这是一个重要的重要性，对于理解，溶剂溶液，表面效应和表面效应和表面效应和极性构成了极为重要的，并且参与了溶剂溶液。他们的协作研究计划具有三个组成部分。首先，Fawcett和Palinkas将使用与LII作为电解质的离子可溶能表面进行从头算计算，对乙腈和二甲基磺氧化甲基氧化物中的离子溶剂化进行理论研究。得出的信息将用于随后的分子动力学模拟。第二部分和第三部分涉及实验工作，这些工作在戴维斯的布达佩斯和FTIR（傅立叶变换红外）研究中具有X射线衍射研究。总体目标是更好地理解那些通常被描述为刘易斯酸度和碱性的溶剂性能。如果成功，这项工作应对离子 - 溶剂相互作用和结果产生量子机械描述，可能适用于诸如分离，离子色谱和电池开发等领域。该项目中的项目和实验性物理化学的项目实现了通过在美国和中欧实现领先的专家来促进科学知识的计划目标，以结合互补的手掌和库池研究的竞争力和库池研究的竞争力量和竞争力量，并具有强大的竞争力。