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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 9907943Fawcett 这是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 之间的美国-匈牙利项目，研究非质子溶剂中的离子溶剂化，这是了解分子间相互作用、本体溶剂化、溶剂效应和涉及极性基团的表面现象的根本重要领域。他们的合作研究计划由三个组成部分组成。首先，Fawcett 和 Palinkas 将利用以 LiI 作为电解质的离子-溶剂能量表面从头计算，对乙腈和二甲亚砜中的离子溶剂化进行理论研究。所得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，其中包括在布达佩斯进行的 X 射线衍射研究和在戴维斯进行的 FTIR（傅里叶变换红外）研究。总体目标是更好地理解通常被描述为路易斯酸度和碱度的溶剂性质。如果成功，这项工作应该产生离子-溶剂相互作用的量子力学描述，其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领先专家能够在共同感兴趣和有能力的领域结合互补人才和汇集研究资源，实现了推进科学知识的计划目标。