Focus Session: Multiscale Modeling: Heterogeneous Systems and Interfaces

Presentations

• Kinetic Monte Carlo with fields: diffusion in heterogeneous systems

  COFFEE_KLATCH · Invited

  March 23, 2011, 11:15 AM – March 23, 2011, 11:51 AM

  Authors

  • Jose Alfredo Caro

    • Los Alamos National Laboratory

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• On the atomic-scale design of metal-metal heterointerfaces

  COFFEE_KLATCH · Invited

  March 23, 2011, 11:51 AM – March 23, 2011, 12:27 PM

  Authors

  • Michael Demkowicz

    • MIT Department of Materials Science and Engineering

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• Atomistic Mechanism of Kinking in the Vapor-Liquid-Solid Growth of Silicon Nanowires

  ORAL

  March 23, 2011, 12:27 PM – March 23, 2011, 12:39 PM

  Authors

  • Seunghwa Ryu

    • Stanford University

  • Wei Cai

    • Stanford University

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• Prediction of the anisotropic properties of energetic materials at elevated pressures and temperatures

  ORAL

  March 23, 2011, 12:39 PM – March 23, 2011, 12:51 PM

  Authors

  • Oscar Ojeda

    • Texas A\&M University

  • Tahir Cagin

    • Texas A\&M University

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• Migration energies of native defects and fission products in uranium dioxide

  ORAL

  March 23, 2011, 12:51 PM – March 23, 2011, 1:03 PM

  Authors

  • Alexander Thompson

    • Northwestern University

  • Christopher Wolverton

    • Northwestern University

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• Interface Mediated Nucleation and Growth of Dislocations in fcc-bcc nanocomposite

  ORAL

  March 23, 2011, 1:03 PM – March 23, 2011, 1:15 PM

  Authors

  • Ruifeng Zhang

    • Los Alamos National Laboratory

  • Jian Wang

    • Los Alamos National Laboratory

  • Irene J. Beyerlein

    • Los Alamos National Laboratory

  • T.C. Germann

    • Los Alamos National Laboratory

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• Atomic and Surface Interactions of Electrode Metals with a p-Type Organometallic Conductor

  ORAL

  March 23, 2011, 1:15 PM – March 23, 2011, 1:27 PM

  Authors

  • Bhaskar Chilukuri

    • Department of Chemistry, Center for Advanced Scientific Computing and Modeling (CASCaM), University of North Texas, Box 305070, Denton, TX 76203-5070

  • Thomas Cundari

    • Center for Advanced Scientific and Computer Modeling, University of North Texas, Denton Tx 76203
    • Department of Chemistry, Center for Advanced Scientific Computing and Modeling (CASCaM), University of North Texas, Box 305070, Denton, TX 76203-5070

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• Structure of charge trapping in cerium-doped aluminophosphate and phosphosilicate glasses: combining molecular dynamics simulations and \textit{ab initio} DFT calculations

  ORAL

  March 23, 2011, 1:27 PM – March 23, 2011, 1:39 PM

  Authors

  • Leopold Kokou

  • Yun Li

  • Jincheng Du

    • University of North Texas

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• Surface Structure and Work Function of ZnO Based on First Principle DFT Calculations

  ORAL

  March 23, 2011, 1:39 PM – March 23, 2011, 1:51 PM

  Authors

  • Yun Li

    • UNT

  • Jincheng Du

    • UNT
    • University of North Texas

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• Coupling Fluctuating Hydrodynamics with Molecular Dynamics at the Nanoscale

  ORAL

  March 23, 2011, 1:51 PM – March 23, 2011, 2:03 PM

  Authors

  • Nikolaos Voulgarakis

    • Department of Chemical and Biomolecular Engineering, University of California, Berkeley

  • Jhih-Wei Chu

    • Department of Chemical and Biomolecular Engineering, University of California, Berkeley

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• Multiscale Modeling of Solutions

  ORAL

  March 23, 2011, 2:03 PM – March 23, 2011, 2:15 PM

  Authors

  • Olayinka Olatunji-Ojo

    • Center for Advanced Scientific and Computer Modeling, University of North Texas, Denton Tx 76203

  • Sandra Boetcher

    • Center for Advanced Scientific and Computer Modeling, University of North Texas, Denton Tx 76203

  • Thomas Cundari

    • Center for Advanced Scientific and Computer Modeling, University of North Texas, Denton Tx 76203
    • Department of Chemistry, Center for Advanced Scientific Computing and Modeling (CASCaM), University of North Texas, Box 305070, Denton, TX 76203-5070

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