CAREER: Dynamics of Model Biological Membranes and Glass Formation in Liquid Metals

University Of Notre Dame, Notre Dame IN

Investigators

Abstract

In this CAREER project funded by the Division of Chemistry and the Division of Molecular and Cellular Biosciences, J. Daniel Gezelter will use theoretical and computational methods to investigate phase transitions, structural features, and dynamics in complex condensed phases. Of particular interest are biological membranes, glass-forming materials, and bimetallic alloys. The goals of this research are to elucidate the fundamental molecular interactions that give rise to these phases, to gain an insight into the dynamics of diffusion in these systems, and to develop both analytical theory and computational methodology to study these phase transitions in a computationally tractable manner. Three complementary areas of research will be examined: (1) simple models for biological (phospholipid) membranes, (2) efficient computational methods for observing rare events in membranes and glass-forming materials, and (3) analytical models for the vibrational spectra of amorphous materials. In the educational portion of this project a course will be developed that brings the most important intellectual material from theoretical and physical chemistry to students who are not majoring in the physical sciences. Computer simulations can answer a number of interesting questions and can explain, for example, the mechanism of diffusion and transport or the differences between alloys and mixtures. The theoretical methods developed in this project represent a promising strategy for investigating mesoscopic-scale phenomena and should be applicable to membranes and liquid crystals as well as more complex systems. The chemical systems studied should be of interest to biological and materials scientists and may even have potential biomedical application, for example, to drug delivery. Chemistry courses for nonscience majors, particularly those students taking science classes out of intellectual curiosity, are often taught at a low level of rigor. Dr. Gezelter proposes to elevate the intellectual level without making the course content more quantitative. Communicating the importance of science to non-scientists is one of the chief problems with the current state of the scientific enterprise. Such a course should help improve this communication and make the course a more valuable and rewarding experience.