FY2010 - Oak Ridge National Laboratory

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Director’s R&D Fund— Ultrascale Computing and Data Science Information Shared Botello-Mendez, A. R., F. López-Ur’as, E. Cruz-Silva, B. G. Sumpter, V. Meunier, M. Terrones, and H. Terrones. 2009. “The Importance of Defects for Carbon Nanoribbon Based Electronic.” Phys. Status Solid Rapid Commun. 3, 181. Cagle, C., G. Feng, R. Qiao, J. Huang, B. G. Sumpter, and V. Meunier. 2010. “Structure and Charging Kinetics of Electrical Double Layers at Large Electrode Voltages.” Microfluidics and Nanofluidics 8(5), 703–708. Cruz-Silva, Eduardo, Florentino Lopez-Urias, Emilio Munoz-Sandoval, Bobby G. Sumpter, Humberto Terrones, Jean Cristophe Charlier, Vincent Meunier, and Mauricio Terrones. 2009. “Electronic and Mechanical Properties of Phosphorus and Phosphorus-nitrogen Doped Carbon Nanotubes.” ACS Nano 3, 1913. Cruz-Silva, E., A. R. Botello-Mendez, Z. M. Barnett, X. Jia, M. S. Dresselhaus, H. Terrones, M. Terrones, B. G. Sumpter, and V. Meunier. 2010a. “Controlling Edge Morphology in Graphene Layers Using Electron Irradiation: From Sharp Atomic Edges to Coalesced Layers Forming Loops.” Phys. Rev. Lett. 105, 4. Cruz-Silva, E., J. C. Chatelier, H. Terrones, F. Urias, B. G. Sumpter, V. Meunier, and M. Terrones. 2010b, in press. “Molecular Sensors Based on Phosphorus- and Phosphorus-Nitrogen-Doped Single Walled Carbon Nanotubes.” Nanoscale. Feng, G., R. Qiao, J. Huang, B. G. Sumpter, and V. Meunier. 2010a. “Ion Distribution in Electrified Micropores and Its Role in the Anomalous Enhancement of Capacitance.” ACS Nano 4(4), 2382–2390. Feng, G., J. Huang, B. G. Sumpter, V. Meunier, and R. Qiao. 2010b. “Structure and Dynamics of Electrical Double Layers in Organic Electrolytes.” Phys. Chem. Chem. Phys. 12(20), 5468–5479. Feng, G., R. Qiao, J. Huang, S. Dai, B . G. Sumpter, and V. Meunier. 2010c, in press. “The Importance of Ion Size and Electrode Curvature on Electrical Double Layers in Ionic Liquids.” Phys. Chem. Chem. Phys. 12. Feng, G., R. Qiao, J. Huang, B. G. Sumpter, and V. Meunier. 2010d. “Atomistic Insight on the Charging Energetics in Sub-nanometer Pore Supercapacitors.”” J. Phys. Chem. C 114, 18012. Feng, Guang, Rui Qiao, Jingsong Huang, Bobby G. Sumpter, and Vincent Meunier. 2010. “Computational Modeling of Carbon Nanostructures for Energy Storage Applications.” IEEE Nano. Huang, J., B. G. Sumpter, V. Meunier, G. Yushin, C. Portet, and Y. Gogotsi. 2010a. “Curvature Effects in Carbon Nanomaterials: Exohedral Versus Endohedral Supercapacitors.” J. Mater. Res. 25(8), 1525–1531. Huang, J., R. Qiao, B. G. Sumpter, and V. Meunier. 2010b. “Effect of Diffuse Layer and Pore Shapes in Mesoporous Carbon Supercapacitors.” J. Mater. Res. 25(8), 1469–1475 (featured on the cover). Huang, J., R. Qiao, G. Feng, B. G. Sumpter, and V. Meunier. In press. “Modern Theories of Carbon- Based Electrochemical Capacitors.” Chapter 5 in Electrochemical Capacitors: Materials and Systems, Francois Béguin and Elzbieta Frackowiak (Eds.), Wiley-VCH. Huang, J., B. G. Sumpter, and V. Meunier. 2009. Book chapter in Mesoporous Materials: Properties, Preparation and Applications, Lynn T. Burness (Ed.), Nova Science Publishers, pp. 177–190. Jia, Xiaoting, Mario Hofmann, Vincent Meunier, Bobby G. Sumpter, Jessica Campos-Delgado, Jose Manuel Romo-Herrera, Hyungbin Son, Ya-Ping Hsieh, Alfonso Reina, Jing Kong, Mauricio Terrones, and Mildred S. Dresselhaus. 2009. “Controlled Formation of Zigzag and Armchair Edges in Graphene Nanoribbons by Joule Heating.” Science 323, 1701–1705. Maciel, I. O., J. Campos-Delgado, E. Cruz -Silva, M. A. Pimenta, B. G. Sumpter, V. Meunier, A. M. Rao, M. Terrones, H. Terrones, and A. Jorio. 2009. “Substitutional Phosphorous Doping in Single-Wall Carbon Nanotubes Studied by Resonance Raman Scattering.” Nano Lett. 9, 2267. Meunier, V., J. Huang, G. Feng, R. Qiao, and B. G. Sumpter. 2010. “Modern Theories of Carbon-Based Electrochemical Capacitors.” Proc. Comp. Clean Energy Symposium, ASME IMECE2010, Vancouver, Canada. 76
Director’s R&D Fund— Ultrascale Computing and Data Science Muramatsu, H., T. Hayashi, Y. A. Kim, D. Shimamoto, M. Endo, V. Meunier, B. G. Sumpter, M. Terrones, and M. S. Dresselhaus. 2009. “Bright Photoluminescence from the Inner Tubes of “Peapod”- Derived Double-Walled Carbon Nanotubes.” Small 2009(5), 2678. Invited Talks/Presentations “On Exploring Structure-function Relations at the Nanoscale: Energy Storage Applications,” Ecuador, First International Nanotechnology Congress, Quito, Ecuador (2010). “Theoretical and Computational Modeling of Carbon-based Supercapacitors,” 6th International Symposium on Computational Challenges and Tools for Nanotubes, Montreal, Canada (2010). “Discussion Leader for sp2 Carbon Materials,”Gordon Research Conference on Defects in Semiconductors, NH (2010). “Computational Modeling of Carbon Nanostructures for Energy Storage Applications,” IEEE Nano 2010, Seoul, South Korea (2010). “Theoretical and Computational Modeling of Carbon-Based Supercapacitors,” ASME 2010 International Mechanical Engineering Congress, Vancouver, Canada (2010). “Theoretical and Computational Modeling of Carbon-Based Supercapacitors,” Symposium on Research Opportunities in Electrochemical Energy Storage, Argonne, IL (2010). “Exploring Structure-Property Relationships of Nanaoscale Graphitic Systems,” International workshop on organic electronics and spintronics, Nagoya, Japan, 2010. “Self-Assembly and Nanoscale Confinement for Manipulating Structure and Properties of Materials,” University of Tennessee, Chemistry/Materials/Physics seminar (August 2010). “Energy Storage and Conversion: How can Theory, Modeling, and Simulation Help,” ORNL Symposium on Solar Energy and Energy Storage (September 2010). “Theoretical and Computational Studies of Energy Conversion and Storage,” University of Tennessee, Chemical and Biological Engineering Seminar (September 2010). “Computational and Theoretical Nanoscience,” invited lecture for CNMS educational outreach program (April 2010). “Exploring Structure-Property Relationships in Nanoscale Graphitic Systems,” MRS International Meeting, Cancun Mexico (August 2010). “Modeling Capacitive Energy Storage in Carbon Nanosystems for Supercapacitors,” Theory and Simulation of Nano-scale Materials Workshop, CINT, Sandia <strong>National</strong> Laboratories, Albuquerque, NM (2010). “Exploring Structure-function Relations at the Nanoscale Using Large-scale Calculations,” colloquium at San Luis Potosi, Mexico (2009). “On Exploring Structure-function Relationship at the Nanoscale Using First Principles Modeling,” special seminar at Rensselaer Polytechnic Institute, Troy, NY (2009). “Theoretical and Computational Modeling of Carbon-based Supercapacitors,” MRS Fall Meeting Boston (2009). “Theoretical Nanoscience and Computational Modeling at Length-scales Relevant to Experiment,” 11 th International Conference on Advanced Materials, Cancun, Mexico (2009). “Theoretical Modeling of Carbon Nanostructures for Energy Storage and Nanoelectronics Applications,” International Conference on Advanced Materials (ICAM09), Rio de Janeiro, Brazil (2009). “Guiding Electrons in Carbon Nanostructures Using Topological Defects,” 76th annual meeting of the SEAPS, Atlanta, GA (2009). 77
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NEUTRON SCIENCES ..................
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NATIONAL SECURITY SCIENCE AND TECHN
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FY2010 - Oak Ridge National Laboratory

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