Classical Molecular Dynamics and Fluids

Presentations

• Canonical sampling through velocity rescaling

  ORAL

  March 14, 2008, 10:15 AM – March 14, 2008, 10:27 AM

  Authors

  • Giovanni Bussi

    • ETH Zurich

  • Davide Donadio

    • UC Davis
    • ETH Zurich
    • Department of Chemistry, University of California, Davis

  • Michele Parrinello

    • ETH Zurich
    • ETH Zurich, Switzerland
    • ETH Zurich, CH

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• Well-tempered metadynamics: a smoothly-converging and tunable free-energy method

  ORAL

  March 14, 2008, 10:27 AM – March 14, 2008, 10:39 AM

  Authors

  • Alessandro Barducci

    • ETH Zurich

  • Giovanni Bussi

    • ETH Zurich

  • Michele Parrinello

    • ETH Zurich
    • ETH Zurich, Switzerland
    • ETH Zurich, CH

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• Hard-sphere variational CPMD approach

  ORAL

  March 14, 2008, 10:39 AM – March 14, 2008, 10:51 AM

  Authors

  • Gerald Faussurier

    • CEA

  • Christophe Blancard

    • CEA

  • Pier Luigi Silvestrelli

    • Padova University

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• Classical Simulation {\it versus} Perturbation Theory of Anharmonicity in 2D Lennard-Jones Triangular Lattice

  ORAL

  March 14, 2008, 10:51 AM – March 14, 2008, 11:03 AM

  Authors

  • Xiao Shen

    • SUNY at Stony Brook

  • Tao Sun

    • SUNY at Stony Brook

  • Julie Stern

    • SUNY at Stony Brook

  • Philip B. Allen

    • SUNY at Stony Brook

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• Dissipation in an electric field-driven synthetic rotary caltrop-based molecular motor

  ORAL

  March 14, 2008, 11:03 AM – March 14, 2008, 11:15 AM

  Authors

  • Corina Barbu

    • The Pennsylvania State University

  • Vincent Crespi

    • The Pennsylvania State University
    • Pennsylvania State University
    • The Penn State Univ.

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• Convergence Rates of a Dynamic Monte Carlo Rejection-Free Method for Interacting particles

  ORAL

  March 14, 2008, 11:15 AM – March 14, 2008, 11:27 AM

  Authors

  • Marta Guerra

    • Physics and HPC2 Center for Computational Sciences, Mississippi State University

  • M.A. Novotny

    • Physics and HPC2 Center for Computational Sciences, Mississippi State University
    • Mississippi State University
    • Mississippi State U.

  • Hiroshi Watanabe

    • Department of Applied Physics, University of Tokyo
    • Nagoya University

  • Nobuyasu Ito

    • Department of Applied Physics, University of Tokyo

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• Introducing the Reduced Monte Carlo Scheme (RMCS) with Application for Hard Sphere Equation of State and First Order Phase Transition

  ORAL

  March 14, 2008, 11:27 AM – March 14, 2008, 11:39 AM

  Authors

  • Uduzei Edgal

    • Old Dominion University

  • David Huber

    • University of Wisconsin-Madison

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• ABSTRACT WITHDRAWN

  March 14, 2008, 11:39 AM – March 14, 2008, 11:51 AM

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• Angular momentum form of Verlet algorithm for rigid molecules

  ORAL

  March 14, 2008, 11:51 AM – March 14, 2008, 12:03 PM

  Authors

  • Miyabi Hiyama

    • CREST, Toyota Central R\&D Labs., Inc.

  • Tomoyuki Kinjo

    • Toyota Central R\&D Labs., Inc.

  • Shiaki Hyodo

    • Toyota Central R\&D Labs., Inc.

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• Absorbing boundary conditions for molecular dynamics and multiscale modeling

  ORAL

  March 14, 2008, 12:03 PM – March 14, 2008, 12:15 PM

  Authors

  • S. Namilae

    • Computer Science and Mathematics Division, Oak Ridge National Laboratory

  • Don M. Nicholson

    • Computer Science and Mathematics Division, Oak Ridge National Laboratory
    • Oak Ridge National Laboratory

  • P.K.V.V. Nukala

    • Computer Science and Mathematics Division, Oak Ridge National Laboratory

  • C.Y. Gao

    • Department of Chemical Engineering, University of Tennessee

  • Y.N. Osetsky

    • Computer Science and Mathematics Division, Oak Ridge National Laboratory

  • D.J. Keffer

    • Department of Chemical Engineering, University of Tennessee

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• Coupling atomistic molecular dynamics and fluctuating hydrodynamics: shear and sound

  ORAL

  March 14, 2008, 12:15 PM – March 14, 2008, 12:27 PM

  Authors

  • Rafael Delgado-Buscalioni

    • Depto. Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, Campus de Cantoblanco, Madrid, Spain
    • Universidad Autonoma de Madrid

  • Gianni de Fabritiis

    • Universidad Pompeu Fabra, Barcelona

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• Concurrent triple-scale simulation of molecular liquids

  ORAL

  March 14, 2008, 12:27 PM – March 14, 2008, 12:39 PM

  Authors

  • Matej Praprotnik

    • Max Planck Institute for Polymer Research, Ackermannweg 10, Mainz, Germany \& National Institute of Chemistry, Hajdrihova 19, Ljubljana, Slovenia

  • Kurt Kremer

    • Max Planck Institute for Polymer Research, Ackermannweg 10, Mainz, Germany
    • Max Planck Institute for Polymer Research, Mainz, Germany
    • Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

  • Rafael Delgado-Buscalioni

    • Depto. Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, Campus de Cantoblanco, Madrid, Spain
    • Universidad Autonoma de Madrid

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• Averaged Equations for Species Interactions in Binary Particulate Systems

  ORAL

  March 14, 2008, 12:39 PM – March 14, 2008, 12:51 PM

  Authors

  • Duan Zhang

    • Los Alamos National Laboratory

  • Jin Liu

    • Los Alamos National Laboratory

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• The Scaling of Atomistic Fluid Dynamics Simulations

  ORAL

  March 14, 2008, 12:51 PM – March 14, 2008, 1:03 PM

  Authors

  • John Barber

    • Los Alamos National Laboratory

  • Kai Kadau

    • Los Alamos National Laboratory

  • Timothy C. Germann

    • Los Alamos National Laboratory

  • Berni Alder

    • Lawrence Livermore National Laboratory

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• A numerical method for miscible two-fluid flow at a large density ratio

  ORAL

  March 14, 2008, 1:03 PM – March 14, 2008, 1:15 PM

  Authors

  • Siina Haapanen

    • Stanford University

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