Focus Session: Multiscale Modeling - Methodology and applications

Presentations

• Recent Advances in Accelerated Molecular Dynamics Methods

  COFFEE_KLATCH · Invited

  March 21, 2011, 11:15 AM – March 21, 2011, 11:51 AM

  Authors

  • Arthur Voter

    • Los Alamos National Laboratory

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• Multiscale (atomistic to mesoscopic) modeling of carbon nanotube materials

  COFFEE_KLATCH · Invited

  March 21, 2011, 11:51 AM – March 21, 2011, 12:27 PM

  Authors

  • Leonid Zhigilei

    • University of Virginia

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• Toward Distinct Element Method Simulations of Carbon Nanotube Systems

  ORAL

  March 21, 2011, 12:27 PM – March 21, 2011, 12:39 PM

  Authors

  • Evgeniya Akatyeva

    • University of Minnesota

  • Tyler Anderson

    • University of Minnesota

  • Ilia Nikiforov

    • University of Minnesota

  • David Potyondy

    • Itasca Consulting Group

  • Roberto Ballarini

    • University of Minnesota

  • Traian Dumitrica

    • University of Minnesota

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• Coarse-Grained Monte Carlo Simulations of Continuous Systems

  ORAL

  March 21, 2011, 12:39 PM – March 21, 2011, 12:51 PM

  Authors

  • Xiao Liu

    • University of Pennsylvania

  • Warren Seider

    • University of Pennsylvania

  • Talid Sinno

    • University of Pennsylvania

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• Quantum-mechanical and QM/MM simulations of proton dissociation free energies in solution

  ORAL

  March 21, 2011, 12:51 PM – March 21, 2011, 1:03 PM

  Authors

  • Noam Bernstein

    • Naval Research Laboratory

  • Csilla Varnai

    • University of Cambridge

  • Monika Fuxreiter

    • Hungarian Academy of Sciences

  • G\'abor Cs\'anyi

    • University of Cambridge

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• Understanding Vibrational Spectra of Silicon Nanocrystals

  ORAL

  March 21, 2011, 1:03 PM – March 21, 2011, 1:15 PM

  Authors

  • Dundar Yilmaz

    • Texas A\&M University

  • Cem Sevik

    • Artie McFerrin Dept of Chemical Engineering, Laboratory of Computational Engineering of Nanomaterials Texas A\&M University, College Station, TX
    • Artie McFerrin Department of Chemical Engineering, Texas A\&M University, College Station, TX
    • Texas A\&M University

  • Ceyhun Bulutay

    • Bilkent University

  • Tahir Cagin

    • Texas A\&M University

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• \textit{Ab initio} study of the \textit{thermodynamic properties and the} phonon calculations of Zircon and Reidite

  ORAL

  March 21, 2011, 1:15 PM – March 21, 2011, 1:27 PM

  Authors

  • Mrunalkumar Chaudhari

    • University of North Texas

  • Jincheng Du

    • University of North texas

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• One-dimensional model of interacting-step fluctuations on vicinal surfaces: Analytical formulas and kinetic Monte-Carlo simulations

  ORAL

  March 21, 2011, 1:27 PM – March 21, 2011, 1:39 PM

  Authors

  • Paul Patrone

    • U. of Maryland, College Park

  • T.L. Einstein

    • U. of Maryland
    • U. Maryland
    • University of Maryland, College Park
    • Materials Research Science and Engineering Center and Center for Nanophysics and Advanced Materials, Department of Physics, University of Maryland
    • University of Maryland
    • U. of Maryland, College Park

  • Dionisios Margetis

    • Department of Mathematics, University of Maryland
    • Math Dept., U. of Maryland, College Park

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• Real-time visualization of excited-state dynamics in molecular chains

  ORAL

  March 21, 2011, 1:39 PM – March 21, 2011, 1:51 PM

  Authors

  • Yonghui Li

  • Carsten Ullrich

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• Thermal conductivity of bulk crystals from first-principles lattice dynamics

  ORAL

  March 21, 2011, 1:51 PM – March 21, 2011, 2:03 PM

  Authors

  • Keivan Esfarjani

    • MIT

  • Junichiro Shiomi

    • The University of Tokyo, Tokyo 113-8656, Japan
    • University of Tokyo

  • Gang Chen

    • Boston College
    • MIT

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• Optimizing laser pulses for controlled excitation of materials and molecules

  ORAL

  March 21, 2011, 2:03 PM – March 21, 2011, 2:15 PM

  Authors

  • Roland Allen

    • Texas A\&M University

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