Dynamics and Structure in Chemical and Biophysical Systems

在这个理论和计算化学计划的项目中，Ronis正在为凝聚态系统的静态和动态特性开发新的统计力学理论。该项目涉及一系列不同的主题，从发展相变理论和凝聚态介质中的关键现象到胶束、膜和生物系统（如gramicidin-A）的建模。Ronis正在发展新的统计力学理论，并将现有的理论扩展到凝聚系统的静态和动态问题。本研究的直接目标是：1)研究溶剂和骨架柔韧性对确定革兰杀菌素- a中碱离子渗透性的时间相关函数的影响；2)计算模型gramicide - a /膜孔系统口附近的平均力离子势；3)发展了高电荷极化表面附近离子双层的改进理论；4)将膜输运的微观理论推广到沸石中的扩散输运；5)研究粒子间相关性对离子胶束悬浮液相变和粒径分布的影响；6)建立了多孔介质中二元混合相变的动力学理论；7)通过解决临界动力学与流体运动流动耦合的自洽理论，改进了他关于湍流中临界现象的理论；8)发展胶体晶体不稳定机制和波动理论；9)发展小粒子中增强辐射能量传递的理论；10)建立了临界点附近的旋量分解理论。

In this project in the Theoretical and Computational Chemistry Program, Ronis is developing new statistical mechanic theories for static and dynamic properties of condensed systems. This project involves a diverse set of topics ranging from developing theories of phase transitions and critical phenomena in condensed media to modelling micelles, membranes and biological systems such as gramicidin-A. Ronis is developing new and extending existing theories in statistical mechanics to static and dynamic problems in condensed systems. The immediate goals are 1) to study the effects of solvent and backbone flexibility on time correlation functions which determine the alkali-ion permeability in gramicidin-A; 2) to calculate the ionic potential of mean force near the mouth of a model gramicidin-A/membrane pore system; 3) to develop an improved theory of the ionic double layer near highly charged polarizable surfaces; 4) to extend his microscopic theory of membrane transport to diffusive transport in zeolites; 5) to study the effect of inter-particle correlations on phase transitions and size distributions in ionic micellar suspensions; 6) to develop a kinetic theory of binary mixture phase transitions in porous media; 7) to improve his theory of critical phenomena in turbulent flows by solving a self-consistent theory of the coupling of critical dynamics to the fluid motion flow; 8) to develop a theory of instability mechanisms and fluctuations in colloidal crystals; 9) to develop a theory of enhanced radiative energy transfer in small particles; and 10) to develop a theory of spinodal decomposition near the critical point.