| Wednesday, 2 November 2005: 3:15 PM-5:45 PM | |||
| 263 (Cincinnati Convention Center) | |||
Computational Molecular Science and Engineering Forum (21) | |||
| #419 - Recent Advances in Molecular Simulation II (21002) | |||
| This session is devoted to exploring new computational methods that allow the inclusion of longer length and time scales within a molecular simulation framework. Recent examples include hyperdynamics, self-guided molecular dynamics, etc. Papers that explore the limits of use of existing accelerated schemes are also encouraged. | |||
| CoChair: | Tushar Jain | ||
| Chair: | Kristen A. Fichthorn | ||
| 3:15 PM | 419a | 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, Hank D. Cochran | |
| 3:31 PM | 419b | Calculation of Solvation Properties Using a Combined Expanded Ensemble – Transition Matrix Monte Carlo Approach Thomas W. Rosch, Jeffrey R. Errington | |
| 3:47 PM | 419c | Investigations of Hydrophobic Mismatch in Lipid/Peptide Systems by Molecular Dynamics Simulations Senthil K. Kandasamy, Kyle R. Allison, Ronald G. Larson | |
| 4:03 PM | 419d | First Principles Monte Carlo Simulations of Water and Hydrogen Fluoride Matthew J. McGrath, J. Ilja Siepmann, I.-F. Will Kuo, Christopher J. Mundy | |
| 4:19 PM | 419e | Density-of-States Simulation of Collapse of Confined Heteropolymers Yelena R. Sliozberg, Cameron F. Abrams | |
| 4:35 PM | 419f | Quantum Mechanical Single Molecule Partition Function from Path Integral Monte Carlo Simulations Shaji Chempath, Cristian Predescu, Alexis T. Bell, Arup Chakraborty | |
| 4:51 PM | 419g | Feature Activated Molecular Dynamics Simulation of Void Cavitation in Crystalline Silicon under Dynamic Tension Manish Prasad, Sumeet Kapur, Talid R. Sinno | |
| 5:07 PM | 419h | A Domain Decomposition Based Parallel Monte Carlo Simulation Scheme for Simulations of Very Large Systems Joydeep Mukherjee, Stephanie L. Teich-McGoldrick, Sharon C. Glotzer | |
| 5:23 PM | 419i | Off-Lattice Dynamic Monte Carlo Simulations of Aggregation and Gelation Rafael Salazar, Lev Gelb | |
| Sponsor: | Computational Molecular Science and Engineering Forum | ||
| Cosponsors: | Engineering Sciences and Fundamentals | ||
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