Cooperative Molecular Motions in Water

尤金·斯坦利是由理论和计算化学计划支持的，研究过冷区水的异常动力学，并确定这种行为如何与水的局部结构有关。他的第一个项目将研究导致这种反常行为的潜在机制。此外，他将批判性地探索液-液相变假说，试图证实或驳斥这一假说，并将这项关于水的工作扩展到其他可能经历液-液相变的材料。他的第二个项目将探索低温组态空间中的势能面(PES)。将研究氢键网络的微观重组如何影响PES盆地之间的转变，以及确定在玻璃化转变温度附近发现了哪种热力学行为。最后，将努力扩展上述研究，以考察边界的引入如何影响否则大量水分子系统。该项目的成果有望提高对基本现象的影响的理解，如疏水效应对承压水中发生的具有重要生物学意义的过程的影响。尽管多年来人们对水进行了广泛的研究，但人们对水的重要和不同寻常的性质仍然没有完全了解。这项研究的结果将有助于加深对水如何形成网络结构的理解。这些网络结构影响着生物分子在溶液中的行为以及具有地质意义的矿物-水相互作用。

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.