Ion Distributions in Solution

该基金在理论和计算程序中， 化学部旨在提高我们的 分子水平的结构和动力学的理解 解决方案 这些进展可以帮助人们预测化学物质 溶液中的反应受离子-离子的影响， 离子溶剂力 最近， 亚铁离子和三价铁离子，氧化还原的范例 在溶液中的反应，研究了相对于 将溶剂从水变为重水的效果。 的 结果邀请进一步的模型研究的结构和 离子-水水合复合物的动力学。 另一方面 涉及波动极化场的影响 介质 一个新的理论给出了热力学的统一观点 和动态方面的常用介电模型;它邀请 扩展到分子模型。 溶液中的离子分布 离子对化学反应的影响和其他 溶液性质，包括活度系数、电 电导、NMR弛豫和X射线衍射， 中子 目前的研究包括开发 溶液中的传输理论， 摩尔浓度范围，甚至在混合电解质中， 与离子分布和模型有关， 计算了

This grant in the Theoretical and Computational Program of the Chemistry Division is aimed at improving our molecular-level understanding of the structure and dynamics of solutions. Such advances can help one predict how chemical reactions in solution are affected by the ion-ion and ion-solvent forces. Recently the electron exchange between ferrous and ferric ions, a paradigm of oxidation-reduction reactions in solution, was investigated with respect to the effect of changing the solvent from water to heavy water. The results invite further model studies of the structure and dynamics of the ion-water hydration complex. Another aspect concerns effects of fluctuating polarization fields in the medium. A new theory gives a unified view of the thermodynamic and dynamic aspects for the usual dielectric models; it invites being extended to molecular models. The ion distributions in solution provide a connection between the effects of ions on chemical reactions and other solution properties including activity coefficients, electrical conductance, NMR relaxation, and diffraction of x-rays and neutrons. Current research includes the development of the theory of transport in solutions so that conductivity in the molar concentration range and even in mixed electrolytes can be related to the ion distributions and the models from which they are calculated.