Cooperative Molecular Motions in Water

Trustees Of Boston University, Boston

Investigators

Abstract

Eugene Stanley is supported by the Theoretical and Computational Chemistry Program to study the anomalous dynamics of water in the supercooled regime, and determine how this behavior relates to the local structure of water. His first project will examine the underlying mechanism that causes this anomalous behavior. Moreover, he will explore critically the liquid-liquid phase transition hypothesis, attempt to either substantiate or refute this hypothesis, and extend this work on water to those other materials that may undergo a liquid-liquid phase transition. His second project will explore the potential energy surface (PES) in configuration space at low temperature. The way in which microscopic restructuring of the hydrogen-bonded network affects the transitions between basins of the PES will be studied, along with determining what kinds of thermodynamic behavior are found close to the glass transition temperature. Finally, efforts will be made to extend the above studies to examine how the introduction of boundaries affects an otherwise bulk system of water molecules. Outcomes from this project are expected to improve the understanding of the effects of basic phenomena such as the hydrophobic effect on biologically significant processes that occur in confined water. Water is an important fluid. Although it has been studied extensively for many years, water's important and unusual properties are still not completely understood. The outcomes of this research will enable increased understanding of how water forms network structures. These network structures impact the behavior of biomolecules in solution and geologically significant mineral-water interactions.