Focus Session: Multiscale Modeling: Heterogeneous Systems and Interfaces

Presentations

• Kinetic Monte Carlo with fields: diffusion in heterogeneous systems

  COFFEE_KLATCH · Invited

  March 23, 2011, 12:15 PM – March 23, 2011, 12:51 PM

  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, 12:51 PM – March 23, 2011, 1:27 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, 1:27 PM – March 23, 2011, 1:39 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, 1:39 PM – March 23, 2011, 1:51 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, 1:51 PM – March 23, 2011, 2:03 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, 2:03 PM – March 23, 2011, 2:15 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, 2:15 PM – March 23, 2011, 2:27 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, 2:27 PM – March 23, 2011, 2:39 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, 2:39 PM – March 23, 2011, 2:51 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, 2:51 PM – March 23, 2011, 3:03 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, 3:03 PM – March 23, 2011, 3:15 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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