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

这个子项目是利用由NIH/NCRR资助的中心拨款提供的资源的许多研究子项目之一。子项目和调查员(PI)可能从另一个NIH来源获得了主要资金，因此可能会出现在其他CRISE条目中。列出的机构是针对中心的，而不一定是针对调查员的机构。我们在SSRL提出了一个跨越相图和不同化学环境中的水的研究计划，使用X射线拉曼光谱(XRS)结合理论模拟来获得关于水的局部结构的新的独特信息。我们计划测量从过冷区(-20摄氏度)到远高于沸点(200摄氏度)和压力高达400兆帕的多种不同温度下的XRS光谱。此外，我们将研究一些不同浓度的水溶液，它们含有不同的一价、二价和三价阳离子以及不同的一价阴离子。生物系统中的水的结构也将在例如反胶束中得到解决。为了进行可靠的理论分析，并将结果与使用其他技术的现有数据进行比较，以更好和详细地了解当地的水结构以及它如何随热力学和化学条件的变化而变化，需要使用这种广泛的当地水结构数据集。

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.