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
Mike Hickner received a B.S. in Chemical Engineering from Michigan Technological University (Michigan Tech) and a M.S. and Ph.D. in Chemical Engineering from Virginia Polytechnic Institute and State University (Virginia Tech). In graduate school he worked under the direction of James E. McGrath and also spent time at Los Alamos National Laboratory. Before joining Penn State as an Assistant Professor in 2007, he was a postdoc and subsequently became a staff member at Sandia National Laboratories. Professor Hickner’s research and teaching interests include all aspects of polymeric materials, polymer micro- and nano-structure, transport characterization, spectroscopy, electrochemistry, and new materials for energy applications.
Research in the Hickner group probes the connection between the molecular identity, nanophase structure, and the resulting transport properties in polymeric materials. Our activities are motivated by application-specific needs that drive fundamental investigations into new materials chemistry and demand incisive measurements of the structure and transport properties of novel materials. We characterize technologically important materials and synthesize model materials systems to probe specific structural and property questions.
A significant thrust in our group is directed towards the study of ion-containing polymers that form robust membranes and absorb water. These types of materials are the basic functional units of solid-state electrochemical systems such as fuel cells and electrolyzers and enable water treatment technologies such as nanofiltration and reverse osmosis. The binding and diffusion of the absorbed water internal to the membrane structure and the interactions between the polymer, ions, and water are important aspects of these materials which ties the transport properties to the nano-scale and molecular features.
We employ tools such as impedance spectroscopy, NMR, TEM, AFM, vibrational spectroscopy, calorimetry, and scattering to probe the structure and transport in multiphase polymeric materials. Our team is composed of a diverse group of materials scientists, chemists, and engineers with wide ranging skills in synthesis, advanced experimental technique development, and analytical analysis. Ultimately, the goal of our group’s work is to have impact on novel applications of polymer membranes and to uncover the fundamental factors that influence the structure and resulting properties of polymeric materials.
Selected from over 65 with more than 3200 citations - full list
Gross, M. L., K. R. Zavadil, M. A. Hickner, “Chemical Mapping and Electrical Conductivity of Carbon Nanotube Patterned Arrays,” J. Mater. Chem. 2011, DOI:10.1039/C1JM11107H.
Kim, S., T. Tighe, B. Schwenzer, J. Yan, J. Zhang, J. Liu, Z. Yang, M. A. Hickner, “Chemical and Mechanical Degradation of Sulfonated Poly(sulfone) Membranes in Vanadium Redox Flow Batteries,” J. Appl Electrochem. 2011, DOI:10.1007/s10800-011-0313-0.
Xie, H., T. Saito, M. A. Hickner, “Zeta Potential of Ion-Conductive Membranes by Streaming Current Measurements,” Langmuir 2011, 27(8), 4721–4727.
Mendoza, A. J., M. A. Hickner, J. Morgan, K. Rutter, C. Legzdins, “Raman Spectroscopic Mapping of the Carbon and PTFE Distribution in Gas Diffusion Layers,” Fuel Cells 2011, 11(2), 248-254.
Elabd, Y. A., M. A. Hickner, “Block Copolymers for Fuel Cells,” Macromolecules 2011, 44(1), 1-11.
Saito, T., T. H. Roberts, T. E. Long, B. E. Logan, M. A. Hickner, “Neutral Hydrophilic Cathode Catalyst Binders for Microbial Fuel Cells,” Energ. Environ. Sci. 2011, 4(3), 928-934.
Lee, D. K., T. Saito, A. J. Benesi, M. A. Hickner, H. R. Allcock, “Characterization of Water in Proton Conducting Membranes by Deuterium NMR T1 Relaxation,” J. Phys. Chem. B. 2011, 115(5), 776–783.
Vaughn, D., R. Patel, M. A. Hickner, R. E. Schaak, “Single Crystal Colloidal Nanosheets of GeS and GeSe,” J. Am. Chem. Soc. 2010, 132(43), 15170–15172.
Kim, S., J. Yan, B. Schwenzer, J. Zhang, L. Li, J. Liu, Z. Yang, M. A. Hickner, “Investigation of Sulfonated Poly(phenylsulfone) Membrane for Vanadium Redox Flow Batteries,” Electrochem. Comm. 2010, 12, 1650–1653.
Schaefer, Z. L., M. L. Gross, M. A. Hickner, R. E. Schaak, “Uniform Hollow C-Shells: Nano-Engineered Graphitic Supports for Improved Oxygen Reduction Catalysis,” Angew. Chemie Int. Ed. 2010, 49(39), 7045-704.
Moore, H. D., T. Saito, M. A. Hickner “Morphology and Transport Properties of Midblock-sulfonated Triblock Copolymers,” J. Mater. Chem. 2010, 20, 6316-6321.
Hickner, M. A., “Ion-Containing Polymers: Functional Materials for New Energy and Clean Water,” Materials Today 2010, 13(5), 34-41.
Yan, J., M. A. Hickner “Anion Exchange Membranes by Bromination of Benzylmethyl-containing Poly(sulfone)s,” Macromolecules 2010, 43, 2349–2356.
Xu, K., K. Li, C. S. Ewing, M. A. Hickner, Q. Wang, “Synthesis of Proton Conductive Polymers with High Electrochemical Selectivity,” Macromolecules 2010, 43 (4), 1692–1694.
Saito, T., H. D. Moore, M. A. Hickner, “Synthesis of Mid-block Sulfonated Triblock Copolymers,” Macromolecules 2010, 43 (2), 599-601.
Mangiagli, P. M., C. S. Ewing, K. Xu, Q. Wang, M. A. Hickner, “Dynamic Water Uptake of Flexible Ion-Containing Polymer Networks,” Fuel Cells 2009, 9(4), 432-438.
Song, Y., M. A. Hickner, S. R. Challa, R. M. Dorin, R. M. Garcia, H. Wang, Y.-B. Jiang, P. Li, Y. Qiu, F. van Swol, C. J. Medforth, J. E. Miller, T. Nwoga, K. Kawahara, W. Li, J. A. Shelnutt, “Evolution of Dendritic Platinum Nanosheets Into Ripening-Resistant Holey Sheets,” Nano Letters 2009, 9(4), 1534-1539.
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.
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