James P. Lewis, Ph.D. - US grants

The primary objective of the proposed work is to develop second-generation explosive pre-concentrators using Smart Nanoporous Preconcentrators (SNPs) based on molecularly tailored Metal Organic Frameworks, which have the capability to adsorb selectively different types of explosives.

The intellectual merit of this proposal is that it describes a computational procedure, involving three overlapping length scales, which can be synergistically organized to provide a simultaneously fundamental and practical description of the adsorptive and diffusive behavior of explosive compounds in trace quantities through nanoporous media. This project is a collaborative program among three universities (The university of Tennessee, Jackson State university, and West Virginia University) and focuses on tailoring MOF structure for specificity with a given explosive molecule.

The broader impacts of the work include (i) more selective and more sensitive explosive sensors, which will enhance the security of the United States, (ii) a contribution to the ability of the computational community to form a ?rapid response? team for sensor development tailored to explosives associated with emerging threats, (iii) the integration of computational research into the educational mission of the University of Tennessee at Knoxville (UTK), Jackson State University (JSU), and West Virginia University (WVU), and (iv) the involvement of researchers of diverse backgrounds at each institution.

OISE-0824860 (Lewis, J.P. - West Virginia University) IRES: Supramolecular Structure and Materials in Nanoscience at Jilin University. Six teams of students (one graduate student and one undergraduate student per team) will work with researchers at the State Key Laboratory of Supramolecular Structure and Materials located at Jilin University (Changchun, P.R. China). In an eight-week program, students will work in five key research areas: Magnetic Nanostructures, DNA - Carbon Nanotube Combing during Layer-by-Layer Assembly, Multi-Pore Nanoparticles, Artificial Enzyme Mimics, and DNA Conformation for Nano-Material Applications. Students from underrepresented minorities will comprise over half of the participants as we use this opportunity to retain and recruit these students. Each year, symposia at both Jilin University and WVU will be run with participation of faculty and students from each institution. Students participating in the IRES program will use these symposia as an opportunity to present their findings; other non-IRES students will also be encouraged to participate in these symposia.

TECHNICAL SUMMARY
This award supports theoretical and computational research and education to model the interaction of light with particular materials. The research will focus on understanding electronic properties and charge-transfer mechanisms in disordered systems which has impact on efforts to develop improved photovoltaic and photocatalytic materials, and better light-sensing devices. Scientific goals are to determine: 1) The structure of ordered and disordered photoactive oxides including vanadium and titanium based oxides, 2) The atomistic origin of light induced effects in these oxide systems as well as in glasses, for example the Staebler-Wronski effect in hydrogenated amorphous silicon and analogous phenomena in chalcogenide glasses, 3) Fundamental understanding of charge and energy transfer processes in acceptor-donor biomolecules with a focus on chlorophyll-carotene systems for potential bio-inspired photovoltaics, 4) Fundamental understanding of charge transfer processes in photoactive metal organic framework materials. Practical new codes will be developed for non-adiabatic molecular-dynamics simulation. The research will be carried out in collaboration with experimental groups with an aim to guide experimental research. Collaborations with other theoretical groups will enable powerful computational techniques to be developed.

The PIs will leverage several student research programs already in place in the State of West Virginia; these programs extend to Drabold through Lewis and thus will impact Ohio University students as well. The PIs will recruit students from these programs and are committed to a mission of broadening participation in their computational materials research. Developing a strong program in nanoscale science and engineering, including developing cyberinfrastructure capabilities, is also a priority for the State of West Virginia. The PIs will further extend and develop a strong program of science outreach to K-12 students and teachers in Appalachia. The PI?s will start a pilot annual joint scientific conference entirely for, and to the maximum degree possible, administered by regional students. The efficacy of this work will be quantitatively gauged and reported.

NONTECHNICAL SUMMARY
This award supports theoretical and computational research and education to use advanced computational methods to study how light interacts with several classes of technologically important materials, focusing on the motion of electronic charge induced by exposure to light. Technological applications of these materials include generation of energy from sunlight and catalyzing chemical reactions like the transformation of carbon dioxide into methanol induced by light. The research will focus on understanding key quantum mechanical states of electrons that are important when the material is exposed to light and how electronic charge moves from one group of atoms to another.

This is fundamental research that contributes to the intellectual foundations of solar energy generation and photochemistry. The research will be carried out in collaboration with experimental groups with an aim to guide experimental research. Collaborations with other theoretical groups will enable powerful computational techniques to be developed.

The PIs will leverage several student research programs already in place in the State of West Virginia; these programs extend to Drabold through Lewis and thus will impact Ohio University students as well. The PIs will recruit students from these programs and are committed to a mission of broadening participation in their computational materials research. Developing a strong program in nanoscale science and engineering, including developing cyberinfrastructure capabilities, is also a priority for the State of West Virginia. The PIs will further extend and develop a strong program of science outreach to K-12 students and teachers in Appalachia. The PI?s will start a pilot annual joint scientific conference entirely for, and to the maximum degree possible, administered by regional students. The efficacy of this work will be quantitatively gauged and reported.

In this project funded by the Division of Chemistry through the Designing Materials to Revolutionize and Engineer our Future (DMREF) Program, Professor James Lewis of West Virginia University and Professor Rongchao Jin of Carnegie-Mellon University are studying how to make new, precisely defined metal alloy catalysts. The chemical industry relies on inexpensive and re-usable catalysts to convert chemical feedstock into viable products. In addition, reducing harmful byproducts in combustion processes (e.g. carbon dioxide and carbon monoxide) also requires inexpensive and re-usable catalysts, such as those found in a catalytic converter of an automobile. Gold-based catalysts at the size of a few nanometers in diameter are proven to be very efficient in many chemically converting processes; however, they are expensive, particularly as the price of gold continues to increase over time. Mixing in other less expensive metal constituents, such as copper, would drive down the cost and possibly increase activity in some cases, but the scientific challenge is to determine how to add in such metals without losing the efficiency and stability of the catalyst. Computational searching algorithms are being developed to assist the materials development of catalysts of gold mixed with other metals.

The research team is comprehensively advancing both technical and conceptual understanding of the structure-function mapping in bi-metallic catalysts. They are building a guidance framework to design and develop bimetallic catalysts from first principles rather than trial-and-error by decreasing the number of potential nanoparticles for tests to an experimentally manageable number. The proposed research will continue to impact energy technologies that are currently being pursued by experienced researchers at the National Energy Technology Laboratory. In terms of the broader impacts of this proposed research, the current interdisciplinary collaborations will boost regional outreach and educational impact for students. Lewis and Jin are continuing to engage under-represented student populations in their research programs and they will continue to cultivate broadened participation for student's professional preparations.