Dynamics and Thermodynamics of Controlled Electron and Energy Transfer Processes

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Professor Abraham Nitzan of the University of Pennsylvania is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to investigate charge and energy transfer and conversion at the molecular scale. Nanotechnology offers the potential for new, miniature, and powerful devices. However, devices operating on such small scales don’t behave the same way as traditional, more familiar electronics. Nanoelectronics are governed by quantum mechanics. Quantum mechanics is the part of science that considers with the behavior of matter and light on the atomic and subatomic scale as opposed to classical mechanics, which deals with the macroscopic scale. Professor Nitzan’s research group is exploring the theory needed to predict the function and operation of tiny electronic devices and nano-electromechanical engines. To complement the developed models and predictions, experimental collaborators will test, confirm, and suggest needed refinements. This project has a strong educational component also, as a group of students and postdoctoral scholars is supported to gain hands-on experience in this groundbreaking research.Professor Nitzan’s research focuses on the theoretical and computational studies. The efforts examine the interplay between electron and heat transfer in molecular systems and interfaces as reflected by electron and heat currents. Electronic current noise and electron hopping induced heat transfer is being studied. Team also characterizes the relationship between system structure and its vibrational heat transport behavior; specifically, to assess the role played by anharmonicity, chemical substitutions, disorder, mode localization and pathway interference in vibrational energy transport in molecular systems. They examine ways to control heat transport processes by external driving. Finally, Professor Nitzan and his group are investigating the thermodynamic implications of driving imposed on an open molecular nano-system, which is undergoing energy and particle exchange between internal electronic and vibrational states as well as relaxation due to coupling to external baths, in order to develop a general thermodynamic framework for describing energy conversion processes in molecular nanosystems that can operate as molecular machines.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.