Agenda
Workshop on Predicting the Thermophysical
Properties of Fluids by Molecular Simulation
N.I.S.T., Gaithersburg, MD
June 18-19, 2001
Sunday, June 17 Organizing Committee and Facilitators Meeting
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4:00 PM
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Attendees: Siepmann, Murad, Friend, Mountain, Nyden, Johnson, Garrett, Case, Furip, Moore, Storer, Golab, Chaka |
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Appointment of session reporters |
| Meeting of breakout session facilitators | |
| Initial charges to Working Group chairs | |
| Other business |
Program
breaks will be provided for all workshop participants.
Monday, June 18
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9:00 am - 11:15
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Plenary Session I: Industry Requirements for Molecular Simulations D. Frurip (Dow) and J. Golab (BP), chairs |
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9:00
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Opening Remarks, Raymond Mountain |
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9:15
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Talk No. I1: Christina Thomas (3M Corporate Technical Center) |
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9:45
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Talk No. I2: Fiona Case (Colgate-Palmolive Company) |
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10:15
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Talk No. I3: Michael Greenfield (Ford Research Laboratory) |
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10:45
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Talk No. I4: Tyler Thompson (The Dow Chemical Company) |
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11:15
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Break |
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11:30 - 1:00
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Discussion and Planning Sessions |
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Bldg, 224, B245
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IA. Key Properties and Compounds [Frurip] |
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Bldg. 101, LR-C
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IB. Molecular Simulation Tools in Industry [Golab] |
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1:00 - 2:00
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Lunch Break and Informal Discussions |
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2:00 - 4:15
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Plenary Session II: Force Fields in Molecular Simulation B. Garrett (PNNL) and R. Johnson (NIST), chairs |
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2:00
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Reports from Discussion Sessions IA and IB |
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2:15
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Talk No. II.1: William Goddard, III (Caltech) |
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2:45
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Talk No. II.2: Richard Friesner (Columbia) |
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3:15
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Talk No. II.3: Ilja Siepmann (Minnesota) |
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3:45
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Talk No. II.4: Stanley Sandler (Delaware) |
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4:15
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Break |
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4:30 - 6:00
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Discussion and Planning Sessions II |
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Bldg. 101, LR-C
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IIA. Developing Benchmarks [Siepmann] |
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Bldg. 224, A312
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IIB. Transferability of Force Fields [Case] |
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Bldg. 224, B245
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IIC. Alternatives in Force Field Development [Garrett] |
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Bldg. 226, B221
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IID. Sensitivity of Simulation Results [Mountain] |
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6:00 - 6:15
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Plenary Session II (continued) Reports from Discussion Sessions IIA, B, C, D |
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6:15
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Adjourn |
|
7:30
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Dinner: Tack Room at Gaithersburg Hilton (contact Marc Nyden) |
Tuesday, June 19
| 8:30 am - 10:30 Bldg. 101, LR-C |
Plenary Session III: Methods in Molecular Simulation I. Siepmann (Minnesota) and S. Murad (Illinois-Chicago), chairs |
|
8:30
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Talk No. III.1: Sohail Murad (Illinois-Chicago) |
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9:00
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Talk No. III.2: David Kofke (SUNY Buffalo) |
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9:30
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Talk No. III.3: Athanassios Panagiotopoulos (Princeton) |
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10:00
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Talk No. III.4: Edward Maginn (Notre Dame) |
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10:30
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Break |
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10:45 - 12:15
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Discussion and Planning Sessions III |
| Bldg. 226, B221 | IIIA. Equilibrium and Transport Properties [Thompson, Moore] |
| Bldg. 101, LR-C | IIIB. Multiple Components and Inhomogeneous Systems [Storer, Golab] |
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12:15 - 1:15
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Lunch and Informal Discussions |
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1:15 - 2:00
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Plenary Session IV: Programmatic Issues in Molecular Simulation A. Chaka (NIST) and D. Friend (NIST), chairs |
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1:15
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Reports from Discussion Sessions IIIA, B, C, D |
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1:30
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NIST program initiatives |
| 1:45 | Assignments and Charges to the Working Groups |
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2:00
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Break |
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2:15 - 3:15
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Working Group Meetings I |
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Bldg. 226, B221
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IA. Tutorials Working Group [Murad] |
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Bldg. 224, A359
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IB. Publications Working Group [Siepmann] |
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Bldg. 226, B317
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IC. Website Working Group [Johnson] |
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3:15 - ?
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Working Group Meetings II |
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Bldg. 224, B245
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IIA. Recommendations Working Group [Mountain] |
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Bldg. 224, A312
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IIB. Open Competition Working Group [Nyden] |
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Bldg. 224, A359
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IIC. Consortium Working Group [Friend] |
