Monday, June 18 |
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| Plenary Session I: Industry
Requirements for Molecular Simulations D. Frurip (Dow) and J. Golab (BP), chairs |
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| 9:15 | Talk No. I1: Christina Thomas (3M Corporate Technical Center) | Property Prediction Via Molecular Simulations: An Industrial Perspective | |
| 9:45 | Talk No. I2: Fiona Case (Colgate-Palmolive Company) | Industrial Application of Atomistic Simulation | |
| 10:15 | Talk No. I3: Michael Greenfield (Ford Research Laboratory) | Chemical and Materials Simulation at Ford | |
| 10:45 | Talk No. I4: Tyler Thompson (The Dow Chemical Company) | Computational Methods for Physical Properties | |
| Plenary Session II: Force Fields in
Molecular Simulation B. Garrett (PNNL) and R. Johnson (NIST), chairs |
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| 2:15 | Talk No. II.1: William Goddard, III (Caltech) | ||
| 2:45 | Talk No. II.2: Richard Friesner (Columbia) | Development of a Polarizable Force Field from Ab Initio Quantum Chemistry | |
| 3:15 | Talk No. II.3: Ilja Siepmann (Minnesota) | Challenges in the Development of Transferable Force Fields for Phase Equilibrium Calculations | |
| 3:45 | Talk No. II.4: Stanley Sandler (Delaware) | Force Fields: Should They Be Simple? | |
Tuesday, June 19 |
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| Plenary Session III: Methods in
Molecular Simulation I. Siepmann (Minnesota) and S. Murad (Illinois-Chicago), chairs |
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| 8:30 | Talk No. III.1: Sohail Murad (Illinois-Chicago) | Steady State Transport Processes in Inhomogeneous Systems & Using MD as a Screening Tool | |
| 9:00 | Talk No. III.2: David Kofke (SUNY Buffalo) | Appropriate and Effective Measurement of Free Energies | |
| 9:30 | Talk No. III.3: Athanassios Panagiotopoulos (Princeton) | Force Field Development Methods for Phase Equilibrium Properties | |
| 10:00 | Talk No. III.4: Edward Maginn (Notre Dame) | Molecular Dynamics Methods for Quantitative Thermophysical Property Calculation | |
| Plenary Session IV: Programmatic
Issues in Molecular Simulation A. Chaka (NIST) and D. Friend (NIST), chairs |
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| 1:30 | NIST program initiatives Anne Chaka | ||