Yijia Gu, a Ph.D. student working in...
Assistant Professor of Materials Science and Engineering
N-241 Millennium Science Complex
Dr. Ismaila Dabo received his B.S. and M.S. in Mechanical Engineering from Ecole Polytechnique (France) in 2002 and 2004, and graduated with a Ph.D. in Materials Science and Engineering from the Massachusetts Institute of Technology (MIT) in 2008. His doctoral research under the supervision of Nicola Marzari was dedicated to predicting the electrical response of quantum systems embedded in electrochemical environments and to studying chemical poisoning in low-temperature fuel cells. After graduation, Ismaila Dabo became a postdoctoral researcher and then a permanent researcher at Ecole des Ponts ParisTech, University of Paris-Est (France). He joined the Department of Materials Science and Engineering at Penn State in 2013. His research and teaching interests are in the broad areas of materials modeling, electrochemistry, photochemistry, electronic-structure theories, continuum solvation theories, and the development and implementation of advanced materials simulation methods.
Dr. Dabo's group develops and uses quantum and multiscale computational methods to understand the performance of materials for energy conversion and storage.
Our primary focus is on studying electrochemical and photochemical cells (fuel cells, electrical batteries, electrochemical capacitors, solar fuel generators), which have become of utmost importance to global energy sustainability. Electrochemical and photochemical cells are among the most promising technology options to overcome the intermittency of wind and solar energies, and improve energy efficiency.
Our main expertise is in understanding chemical reactions and light-induced excitations at electrochemical and photochemical interfaces. This understanding requires the comprehensive description of the charge-transfer mechanisms that underlie most electrochemical and photochemical processes. To this end, we develop accurate and efficient quantum methods that overcome the main limitations of conventional effective-field approximations in describing charge-transfer phenomena, and we implement reliable multiscale methods to capture the critical influence of the electrode and electrolyte environments.
Our ultimate goal is to use the predictive power of these advanced computational methods to break down the complexity of materials problems and accelerate materials discovery in electrochemistry and photochemistry.
The group offers stimulating opportunities to work at the interface between materials science, physics, chemistry, and computer science on both fundamental and applied research in close connection with experiment.
The Nobel Prize in Chemistry 2013 awarded to Martin Karplus, Michael Levitt, Arieh Warshel for the development of multiscale models that combine quantum, classical, and continuum theories to describe complex chemical processes.
List of selected publications:
Himmetoglu B., Marchenko A., Dabo I., Cococcioni M., “Role of electronic localization in the phosphorescence of iridium sensitizing dyes”, Journal of Chemical Physics 137, 154309 (2012), DOI: 10.1063/1.4757286
Dabo I., “Resilience of gas-phase anharmonicity in the vibrational response of adsorbed carbon monoxide and breakdown under electrical conditions”, Physical Review B 86, 035139 (2012), DOI: 10.1103/PhysRevB.86.035139
Andreussi O., Dabo I., Marzari N., “Revised self-consistent continuum solvation in electronic-structure calculations”, Journal of Chemical Physics 136, 064102 (2012), DOI: 10.1063/1.3676407
Dabo I., Ferretti A., Poilvert N., Li Y. L., Marzari N., Cococcioni M., “Koopmans’ condition for density-functional theory”, Physical Review B 82, 115121 (2010), DOI: 10.1103/PhysRevB.82.115121
Dabo I., Bonnet N., Li Y. L., Marzari N., “Ab-initio electrochemical properties of electrode surfaces”, Fuel cell science : theory, fundamentals, and biocatalysis edited by A. Wieckowski and J. Nørskov, Wiley (2010), ISBN: 978-0-470-41029-5
Giannozzi P., Baroni, S., Bonini N., Calandra M., Car R., Cavazzoni C., Ceresoli D., Chiarotti G. L., Cococcioni M., Dabo I., Dal Corso A., Fabris S., Fratesi G., de Gironcoli S., Gebauer R., Gerstmann U., Gougoussis C., Kokalj A., Lazzeri M., Martin-Samos L., Marzari N., Mauri F., Mazzarello R., Paolini S., Pasquarello A., Paulatto L., Sbraccia C., Scandolo S., Sclauzero G., Seitsonen A. P., Smogunov A., Umari, P., Wentzcovitch, R. M., “Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials”, Journal of Physics: Condensed Matter 21, 395502 (2009), DOI: 10.1088/0953-8984/21/39/395502
Dabo I., Kozinsky B., Singh-Miller N. E., Marzari N., “Electrostatics in periodic boundary conditions and real-space corrections”, Physical Review B 77, 115139 (2008), DOI: 10.1103/PhysRevB.77.115139
Dabo I., Wieckowski A., Marzari N., “Vibrational recognition of adsorption sites for CO on platinum and platinum-ruthenium surfaces”, Journal of the American Chemical Society 129, 11045-11052 (2007), DOI: 10.1021/ja067944u
Professor Manias received his B.S. degree in Physics from the Aristotle U in Thessaloniki, Greece, and his Ph.D. in Chemistry from U. of Groningen, the Netherlands. He subsequently carried out postdoctoral research in the Materials Science and Engineering department at Cornell U, before joining Penn State as an assistant professor in 1998. His research combines theoretical, simulation, and experimental approaches focused on explaining how nanoscale structures affect the macroscopic materials properties in multi-phase polymer systems, and on further designing appropriate structures and functionalities that lead to high-performance novel materials.
Professor Manias’ research focuses on the development of new high performance polymer and polymer-composite materials, with approaches spanning the range from basic-science fundamentals to engineering development of materials designed for specific applications. All of these research efforts exploit the unique opportunities of nanoscale structures and nanoscopic components in polymer and organic materials.
More specifically, examples of recent work in Professor Manias’ research group include: (a) development of high performance polymer/inorganic nanocomposites, involving synthesis, processing, fundamental physics, and engineering design approaches; (b) atomic force microscopy (AFM) studies of polymer surfaces and polymer nanostructures, including he development of new state-of-the-art instruments and modifications of AFM modes of operation; (c) fundamental understanding of nanoscopically confined polymer electrolytes and lubricants, based on molecular modeling; and (d) design and syntheses of smart polymers that respond to external stimuli –such as temperature, electric fields, and pH– and applications of these smart materials in biomedical and surface applications.
A unique feature of Manias’ research group approach in its investigations is the concurrent in-depth employment of polymer physics, molecular modeling computer simulations, synthetic chemistry, and engineering approaches –design, processing, characterization, structure-property relations, and application-driven materials development. The feedback and cross-fertilization between fundamental science, computer modeling, and engineering approaches offers unprecedented opportunities for fast progress in research, and to date has yielded diverse results that were featured in eminent scientific journals of physics, polymers, and engineering, new technologies that were patented, and new advances in materials that were featured in popularized-science books and magazines.
T. C. Mike Chung
Professor of Materials Science and Engineering
325 Steidle Bldg.
Professor Chung obtained his B. S. in Chemistry from Chung Yuan University (Taiwan) in 1976. He came to the U. S. for his graduate study in the Department of Chemistry, University of Pennsylvania in 1979. After finishing his Ph.D work in 1982 on conducting polymers (with Professor A. J. MacDiarmid, Nobel Laureate), he spend two years as a Research Scientist at Institute for polymers and Organic Solids (with Professor Alan J. Heeger, Nobel Laureate), University of California, Santa Barbara. Between 1984 and 1989, he was a Senior Research Staff in Corporate Research, Exxon Company. In 1989 he joined the faculty of the Pennsylvania State University as an associate professor and became professor of Polymer Science in the Department of Materials Science and Engineering in 1993. He is author of about 200 professional publications, including 2 books and 45 U.S. patents.
Professor Chung is interested in the development of new polymer chemistry that can lead to new materials with unique chemical and physical properties for applications. In his recent research activities, he has been focusing on the technologies relative to energy and environmental issues. Several current research projects include (a) functionalization of polyolefins (PE, PP, EP, etc.) via the combination of metallocene catalysts and reactive comonomers and chain transfer agents to prepare polyolefins containing side-chain or chain-end functional groups, (b) synthesis of long chain branched polyolefin, including i-PP and s-PS, and studying their thin film processing, (c) studying control radical polymerization based on new functional borane/oxygen initiators to prepare functional fluoropolymers, (d) developing new energy storage technology on the polymer thin film capacitors with high energy density, high power density, and low loss, (e) studying new polyolefin-based ion conductors that show high ion conductivity, good fuel selectivity, long term stability, and cost effective, (f) investigating new polyolefin-based oil superabsorbent (oil-SAP) for oil spill recovery, (g) synthesizing boron substituted carbon (B/C) materials and doped derivatives for hydrogen storage. My group at Penn State is recognized as a leading research group in the functionalization of polyolefin and fluoropolymers with more than 180 papers and 50 US and international patents published in the past 20 years.
In light of the 2010 BP disaster in Gulf of Mexico and the 2011 Exxon oil spill in Yellowstone river, showing no effective technology for recovering oil spills and preventing pollution in the air and water, we have recently developed a new polyolefin-based oil super-absorbent polymer (oil-SAP) that exhibits high oil absorption capability (up to 50 times of its weight), fast kinetics, easy recovery from water surface, and no water absorption. The recovered oil/oil-SAP solid is suitable for regular refining process (no pollutants and no wastes). This cost effective new oil-SAP technology shall dramatically reduce the environmental impacts from oil spills and recover most of precious natural resource.
Long-Qing Chen is Distinguished Professor of Materials Science and Engineering and Professor of Engineering Science and Mechanics at the Pennsylvania State University. He is a short-term visiting Professor of Materials Science and Engineering at Tsinghua University under the short-term 1000-Scholar program, a guest Professor of Materials Science and Engineering at Zhejiang University, and a guest Professor of Physics at the Beijing University of Science and Technology in China. He received his B.S. degree in Materials Science and Engineering from Zhejiang University in China in 1982. After spending one year as an assistant instructor at Zhejiang University, he came to the United States in 1983 and received his M.S. degree in Materials Science and Engineering from the State University of New York at Stony Brook in 1985 and a Ph.D. degree in Materials Science and Engineering from the Massachusetts Institute of Technology (MIT) in 1990. After a two-year post-doc appointment with Professor Armen G. Khachaturyanat Rutgers University, he joined the faculty at Penn State as an Assistant Professor of Materials Science and Engineering in 1992. He was promoted to Associated Professor in 1998 and Professor in 2002. Professor Chen teaches undergraduate thermodynamics of materials and graduate kinetics of materials processes and also co-teaches one graduate course and one undergraduate course in computational materials science in the department. Professor Chen's main research interest is developing multiscale computational models for predicting microstructure evolution in materials using a combination of atomistic/first-principles calculations and phase-field methods. In particular, he is interested in microstructure evolution during phase transformations, grain growth, Ostwald ripening, ferroelectric and multiferroic domain switching, and coupled ionic/electronic transport in electrochemical systems. His research group collaborates actively with numerous experimental groups, applied mathematicians, and other fellow computational materials scientists and physicists as well as with more than a dozen companies and national labs. Professor Chen has published over 350 authored or co-authored papers (H-index = 51, Number of Citations >10,000), 1 patent licensed by Intel, and co-edited 3 books in the area of computational materials science of microstructures and properties. He has given more than 200 invited talks including 6 at the Gordon Research Conferences. Professor Chen's current and former graduate students have received more than 40 awards including Materials Research Society Graduate Student Gold and Silver Medal Awards, American Ceramic Society Graduate Excellence in Materials Science Awards, Acta Materialia best student paper award, Penn State Materials Research Institute best Ph.D. thesis research award, TMS Young Leader Award, etc. Professor Chen received numerous awards for his work including:
Dr. Chen’s main research interest is in the fundamental understanding of the thermodynamics and kinetics of phase transformations and mesoscale microstructure evolution in bulk solid and thin films using computer simulations. Essentially all engineering materials contain certain types of microstructures, and our success of designing new materials is largely dependent on our ability to control them. Microstructure is a general term that refers to a spatial distribution of structural features that can be phases of different compositions and/or crystal structures, or grains of different orientations, or domains of different structural variants, or domains of different electrical or magnetic polarization, as well as structural defects such as dislocations. It is the size, shape, and spatial arrangement of the local structural features that determine the physical properties of a material such as mechanical, electrical, magnetic and optical properties. For the last decade, Dr. Chen’s group at Penn State is particularly active in developing phase-field models for microstructure evolution during various materials processes including grain growth, coherent precipitation, ferroelectric domain formation, particle coarsening, domain structure evolution in thin films, phase transformation in the presence of structural defects, and effect of stress on microstructure evolution. Current research focus is on the effect of stress/strain on ferroelectric phase transitions and domain structure evolution in ferroelectric and multiferroic thin films, domain structures in ferromagnetic shape memory alloys, electrode microstructure evolution in solid oxide fuel cells and batteries, precipitate microstructure evolution in Al-, Mg-, Ti- and Ni-alloys, strain-dominated morphological evolution, effect of defects such as dislocations on microstructure evolution. Dr. Chen’s group collaborates extensively with experimentalists and with industry.
Alloy development for aerospace and automobile iapplications
Ferroelectric and ferromagnetic thin films for memory, capacitor and electromechanical system applications
Solid oxide fuel cells and batteries
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