STUDIES OF IONIC AQUEOUS SOLUTIONS BY MOLECULAR DYNAMICS

各种理论和计算研究项目将被 被追捕。 A)具有随机边界的分子动力学的推广及其 将对水溶液进行应用。这个项目是 正确处理涉及以下过程的最重要的因素 生物分子。 了解离子水溶液的结构和动力学是非常重要的 对生物化学的重要性。因此： B)氢键在结构形成、结构破坏中的作用 将使用时间依赖分析进行研究。 C)将在#年研究离子对周围水的结构和动力学 细节。特别令人感兴趣的将是对 离子的接触态和溶剂分离态及其影响 偏振起伏对这种转变动力学的影响。

A variety of theoretical and computational research projects will be pursued. a) Extension of the molecular dynamics with stochastic boundaries and its application to aqueous solutions will be carried out. This project is of prime importance for the correct treatment of the processes involving biological molecules. Understanding structure and dynamics of ionic aqueous solutions is of great importance to biochemistry. Therefore: b) The role of hydrogen bonding in structure making, structure breaking will be studied using time-dependent analysis. c) Structure and dynamics of water around ion pair will be studied in detail. Of particular interest will be the study of the transition between contact and solvent separated states for ions and the influence of polarization fluctuations on the kinetics of such transitions.