Fundamentals of Anhydrous Proton Transport on the Surface of Functionalized Graphane

University Of Pittsburgh, Pittsburgh PA

Investigators

Abstract

This research project involves studying the transport of charge, in the form of protons, at interfaces and surfaces. This process is important for a wide range of technologies, including fuel cells and biological membranes, all of which contain membranes that transport protons. Currently used membranes for fuel cells require a high degree of hydration to operate and therefore are limited to operating at low temperatures. Operation at higher temperatures causes the membranes to dry out and lose their ability to conduct charge. Thus, it is important for fuel cell technologies to develop such membranes that can operate dry and at higher temperatures. In this project, new materials are being developed that can transport protons while in a dehydrated state. Computational modeling is being used to design, test and optimize the materials. This research project involves (i) elucidation of proton hopping mechanisms and barriers on in 1-d chains and on 2-d functionalized surfaces, (ii) insight into how proton-proton interactions change proton transport mechanisms, (iii) the development of an efficient but accurate empirical multi-state, multi-configurational molecular simulation framework for simulating proton transport in heterogeneous environments, and (iv) development of high performance computing algorithms for implementing highly-parallel simulations on core and graphical processing units. The researchers are developing a multi-state, multi-configurational reactive molecular simulation framework for studying anhydrous proton exchange membranes and are developing a novel high performance computing software framework for efficient simulations on current and as well as emerging computing architectures. The group is also pursuing outreach activities focused on recruiting underrepresented undergraduate students from Howard University to participate in summer research on this project and enrolling the students in the University of Pittsburgh's Pre-Ph.D. program to prepare them for graduate school and careers in research.