Program overview

WEDNESDAY AFTERNOON, 27 JUNE 2001

13:30 P1.001 First principles molecular dynamics simulations: successes and open problems

Giulia Galli (Lawrence Livermore National Laboratory, CA.)

14:06 P1.002 Atomic Modes of Dislocation Motion in BCC Mo

Jinpeng Chang, Wei Cai (Department of Nuclear Engineering, Massachusetts Institute of Technology), Vasily Bulatov (Lawrence Livermore National Laboratory), Sidney Yip (Department of Nuclear Engineering, Massachusetts Institute of Technology)

14:18 P1.003 Glide-Shuffle Competition in Silicon: An Atomistic Study

Ju Li, Wei Cai, Jinpeng Chang, Sidney Yip (Massachusetts Institute of Technology), Atomstic Simulation of Materials Group Team

14:30 P1.004 Atomic-level Simulation of Dislocation Nucleation During Nanoindentation

Stephen Foiles (Sandia National Laboratories, Albuquerque, NM 87185), Jonathan Zimmerman, Patrick Klein (Sandia National Laboratories, Livermore, CA 94550)

14:42 P1.005 Recent Developments with the Environment-Dependent Interatomic Potential

Martin Bazant (Dept. of Mathematics, MIT), Efthimios Kaxiras (Dept. of Physics and DEAS, Harvard)

14:54 P1.006 VOID GROWTH MECHANISMS IN A SOLID MEMBRANE

ANTONINO ROMANO, JU LI, SIDNEY YIP (Department of Nuclear Engineering Massachusetts Institute of Technology Cambridge, MA 02139 USA)

13:30 P2.001 New Developments of Computational Fluid Dynamics and Their Applications to Practical Engineering Problems

Hudong Chen (Exa Corporation)

14:06 P2.002 The Effects of Boundary Layers on Shocks, Flames, and Their Interactions

Elaine Oran, Alexei Khokhlov, Vadim Gamezo (Naval Research Laboratory)

14:18 P2.003 3D Continuum-Particle Simulations for Multiscale Hydrodynamics

Sanith Wijesinghe (Massachusetts Institute of Technology, MA), Richard Hornung (Lawrence Livermore National Lab, CA), Alejandro Garcia (Lawrence Livermore National Lab and San Jose State University, CA), Nicolas Hadjiconstantinou (Massachusetts Institute of Technology)

14:30 P2.004 Recent simulation results on 2D NACA airfoils using a lattice Boltzmann based algorithm

Richard Shock, Swapan Mallick, Hudong Chen, Raoyang Zhang, Victor Yakhot (Exa Corp.)

14:42 P2.005 On the efficiency of an explicit numerical method with periodic time strides for solving incompressible flows

Ramon Fernandez-Feria, Enrique Sanmiguel-Rojas, Joaquin Ortega-Casanova (E.T.S. Ingenieros Industriales, Universidad de Malaga (Spain))

14:54 P2.006 A Novel Model Reduction Technique for Fluid Problems

Kumar Bobba (GALCIT, Caltech), John Doyle (CDS, Caltech)

15:06 P2.007 An embedding method for simulation of bluff-body flows

Ali Nadim, Jean-Francis Ravoux (Boston University), Hossein Haj-Hariri (University of Virginia)

13:30 P3.001 Car-Parrinello molecular dynamics study of the interaction of HCl with the (0001) face of hexagonal ice: Mechanistic implications for ozone hole formation

Yves A. Mantz, Franz M. Geiger, Luisa T. Molina, Mario J. Molina, Bernhardt L. Trout (MIT)

13:42 P3.002 Development of methane-water potential from first-principles for predicting methane hydrate phase equilibria

Zhitao Cao, Jefferson Tester, Bernhardt Trout (MIT)

13:54 P3.003 DFT study of sulfur oxides on platinum

Xi Lin, Bernhardt Trout (MIT), Kenneth Hass, William Schneider (Ford)

14:06 P3.004 Nano-clusters of Pt and Pt-Ru on carbon: Substrate effect on structure

S.V. Khare (Department of Materials Science and Engineering, UIUC, Urbana, IL 61801), V. Chirita (Department of Physics, Linkoping University, Sweden), A.I. Frenkel (Materials Research Laboratory, Urbana, IL 61801), D.D. Johnson (Department of Materials Science and Engineering, UIUC, Urbana, IL 61801), C.W. Hills, R.G. Nuzzo (Materials Research Laboratory, Urbana, IL 61801)

14:18 P3.005 Half-metallicity in doped perovskite manganites.

Alexander Dobin, Renata Wentzcovitch (School of Physics and Astronomy, Department of Chemical Engineering and Materials Science, Minnesota Supercomputer Institute for Digital Technology, University of Minnesota, Minneapolis, MN 55455)

14:30 P3.006 Exchange Coupling Constants in Manganites

Charles Patterson, Marco Nicastro (Department of Physics, Trinity College, Dublin 2, Ireland.)

14:42 P3.007 Electronic Structure and Magnetism in ZnFe_2O_4 and MnFe_2O_4

David Joseph Singh (Center for Computational Materials Science, Naval Research Laboratory), Michele Gupta (Universite Paris-Sud, France), Raju Gupta (Commissariat a l'Energie Atomique, France)

14:54 P3.008 Strain induced ferromagnetic instability in strongly correlated oxides

Alexander Dobin, Renata Wentzcovitch (School of Physics and Astronomy, Department of Chemical Engineering and Materials Science, Minnesota Supercomputer Institute for Digital Technology, University of Minnesota, Minneapolis, MN 55455)

13:30 P4.001 Simulations of Peptide Thermodynamics by the Replica Method

Angel Garcia (Los Alamos National Laboratory)

14:06 P4.002 Circular permutations: effects on thermodynamics and kinetics of protein folding

Lewyn Li, Eugene Shakhnovich (Department of Chemistry and Chemical Biology, Harvard University)

14:18 P4.003 How intermolecular interactions affect phase transition in block copolymer solutions: a simulation study

Sumeet Salaniwal, Sanat Kumar (The Pennsylvania State University, University Park, PA-16801)

14:30 P4.004 Determination of Lipid-Protein Interactions in Lung Surfactants Using Computer Simulations and Structural Bioinformatics.

Yiannis Kaznessis (Discovery Technologies, Pfizer Global Research and Development, Department of Chemical Engineering, University of Michigan)