Behavior of fluids in complex environments

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Professor Arun Yethiraj, of the University of Wisconsin-Madison, performs research on the behavior of fluids in complex environments. Particular emphasis is on developing computational models that enable investigation of vesicle transport in living cells and protein separation in gels. The research depends on an array of theoretical methods that include statistical mechanics, liquid-state theory and computer simulation. The simulations rely on Monte Carlo and molecular dynamical techniques. A strong cooperation with an experimental group is underway to achieve direct comparison with measured results. A strong outreach element, which aims to increase retention of undergraduate students is closely coupled to the research objectives.Separation of similar proteins is often achieved by taking advantage of small differences in adsorption and transport through a medium such as a gel or polymer solution. Similar physical interactions mediate the dynamics of proteins and dynamics in crowded living cells. The optimal computational approach to modeling such effects remains a challenge and requires the focused deployment of many theoretical techniques, such as statistical mechanics and liquid-state theory, coupled to the computational molecular dynamics and Monte Carlo methods. This research extends techniques that are traditionally used for modeling polymers in solution to similar problems that are biologically relevant. Such simulations may enhance our understanding of how chemical processes enable signal delivery to the nervous system and the endocrine system. More traditional technologies, such as oil recovery, will be impacted by this work. A substantial undergraduate outreach program is included in this research.