This 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.
