Multiscale Modeling of Molecular Transport in Graphene Nanopores and Nanotubes

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CBET - 0932812 Kral, PetrThis award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5). Driven molecular transport around active nanostructures, such as functionalized graphene nanopores, internally-excited polarizable nanotubes and novel molecular nanodevices is an important area to study. The research objectives of the PIs are to: 1) develop self-consistent methods for modeling of molecular passage through polarizable nanopores and nanotubes, 2) describe molecular drag on nanotubes with passing ionic solutions, 3) perform experiments with nanopores and nanotubes and 4) discover molecular transport phenomena and regimes. The research approach is to apply molecular dynamics simulation methods with ab initio electronic structure methods and quantum transport techniques, and perform experimental tests in a variety of fundamental problems at the nanoscale. This research program is conceived as a multi-level sequence of goals, where important scientific problems are identified, new theoretical methods are developed and tested on model systems, and preliminary practical structures are prepared and modeled in collaboration. The planned theoretical methods are of general relevance across many research fields. Their application in modeling of molecular transport around active nanostructures has a potential impact in fluidics, biology, chemistry, physics, materials, medicine, pharmacology, and related interdisciplinary fields. The preliminary results obtained in the PI's research group, which were published in leading journals, demonstrate the novelty and relevance of the planned studies, as well as the feasibility of this study. The PI's students created Wikipedia web pages related to nanofluidic transport. The theoretical methods to be developed in this study will be applied in modeling of transport phenomena relevant for molecular delivery, separation and desalination. The research is expected to have major practical applications in real life and in society at large. The educational objectives of the PI will be realized through: 1) preparing the next generation of professionals in nanoscience by direct teaching and research experience for graduate students, undergrads and high school teachers, 2) Visualization Lab for the Nano World, a computational and visualization facility established by the PI in the Chemistry Department, will provide hands-on activities for groups in various disciplines by creating continuous display content and demos for visitors at all levels, from college students to inner-city school children, 3) communication of Nanoscience to the general public, 4) reaching women students at all levels through the WISE (Women in Science and Engineering) program at UIC, which includes the WISE Wing inhabitants and the K-12 teachers and students in the WIN (Women in Nanotechnology) program with Motorola and the US Department of Labor.