LOCAL STRUCTURE OF WATER ACROSS THE PHASE DIAGRAM, IN AQUEOUS AND IN BIOLOGICAL

该子项目是利用NIH/NCRR资助的中心赠款提供的资源的许多研究子项目之一。子项目和研究者（PI）可能从另一个NIH来源获得主要资金，因此可以在其他CRISP条目中表示。所列机构为中心，不一定是研究者所在机构。我们提出了一个研究计划，在SSRL上的水在整个相图和不同的化学环境中使用X射线拉曼光谱（XRS）结合理论模拟，以获得新的独特的信息的水的局部结构。我们计划在许多不同的温度下测量XRS光谱，从过冷区（-20 C）到远高于沸点（200 C）和压力高达400 MPa。此外，我们将研究一些水溶液在不同浓度的不同的一价，二价和三价阳离子和不同的一价阴离子。生物系统中水的结构也将在，例如，反胶束这一广泛的局部水结构数据集需要进行坚实的理论分析，并将结果与使用其他技术的现有数据进行比较，以便更好地详细了解水的局部结构及其如何随热力学和化学条件而变化。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. We propose a research program at SSRL on water across the phase diagram and in different chemical surroundings using X-ray Raman Spectroscopy (XRS) in combination with theoretical simulations to gain new unique information on the local structure of water. We plan to measure XRS spectra at a number of different temperatures from the supercooled region (-20¿¿C) to well above the boiling point (200¿¿C) and pressures up to 400 MPa. Furthermore, we will investigate a number of aqueous solutions at various concentrations with different mono-, di- and trivalent cations and different monovalent anions. The structure of water in biological systems will also be addressed in, e.g., reverse micelles. This extensive dataset of local water structure is needed for a firm theoretical analysis and for comparing the results with the existing data using other techniques, in order to get an improved and detailed understanding of the local structure of water and how it varies with thermodynamic and chemical conditions.