Test of Viscoelastic Models for Predicting the Rheological Properties of Short-Chain Liquid Alkanes under Shear and Planar Elongational Flow Using Nonequilibrium Molecular Dynamics Simulations
Chunggi Baig, Bangwu Jiang, Brian J. Edwards, David J. Keffer and Hank D. Cochran, Chemical Engineering, The University of Tennessee, 419 Dougherty Hall, Knoxville, TN 37996 |
Calculation of Solvation Properties Using a Combined Expanded Ensemble – Transition Matrix Monte Carlo Approach
Thomas W. Rosch and Jeffrey R. Errington, Chemical and Biological Engineering, University at Buffalo, Furnas Hall, University at Buffalo, Buffalo, NY 14260 |
Investigations of Hydrophobic Mismatch in Lipid/Peptide Systems by Molecular Dynamics Simulations
Senthil K. Kandasamy, Kyle R. Allison and Ronald G. Larson, Chemical Engineering, University of Michigan, 2300 Hayward, Ann Arbor, MI 48109-2136 |
First Principles Monte Carlo Simulations of Water and Hydrogen Fluoride
Matthew J. McGrath, University of Minnesota, Department of Chemistry, Minneapolis, MN 55455, J. Ilja Siepmann, University of Minnesota, Department of Chemistry, Minneapolis, MN 55455-0431, I.-F. Will Kuo, CMS, Lawrence Livermore National Laboratory, East Avenue, Livermore, CA 94550 and Christopher J. Mundy, CMS, Lawrence Livermore National Laboratory, East Ave, Livermore, CA 94550 |
Density-of-States Simulation of Collapse of Confined Heteropolymers
Yelena R. Sliozberg, Drexel University, 3141 Chestnut street, Philadelphia, PA 19104 and Cameron F. Abrams, Chemical and Biological Engineering, Drexel University, 3141 Chestnut street, Philadelphia, PA 19104 |
Quantum Mechanical Single Molecule Partition Function from Path Integral Monte Carlo Simulations
Shaji Chempath, UC Berkeley, 201 Gilman Hall, Berkeley, CA 94720, Cristian Predescu, Department of Chemistry, UC Berkeley, 46 Gilman Hall, Berkeley, CA 94720, Alexis T. Bell, University of California, Berkeley, Department of Chemical Engineering, 107 Gilman Hall, Berkeley, CA 94720 and Arup Chakraborty, University of California, Berkeley, Berkeley, CA |
Feature Activated Molecular Dynamics Simulation of Void Cavitation in Crystalline Silicon under Dynamic Tension
Manish Prasad, Univ. of Pennsylvania, 220 S 33rd St., Philadelphia, PA 19104, Sumeet Kapur, Univ. of Pennsylvania, 220 S. 33rd St., Philadelphia, PA 19104 and Talid R. Sinno, University of Pennsylvania, 311A Towne Building, 220 South 33rd Street, Philadelphia, PA 19104-6393 |
A Domain Decomposition Based Parallel Monte Carlo Simulation Scheme for Simulations of Very Large Systems
Joydeep Mukherjee, Chemical Engineering, University of Michigan, Dept. of Chemical Engineering, 2300 Hayward Street, Ann Arbor, MI 48109-2136, Stephanie L. Teich-McGoldrick, University of Michigan, Dept. of Chemical Engineering, 2300 Hayward Street, Ann Arbor, MI 48109-2136 and Sharon C. Glotzer, Department of Chemical Engineering, University of Michigan, Ann Arbor, MI 48109-2136 |
Off-Lattice Dynamic Monte Carlo Simulations of Aggregation and Gelation
Rafael Salazar and Lev Gelb, Washington University, Department of Chemistry, Campus Box 1134, Saint Louis, MO 63130 |