COMPTuesday, 30 August 2005

8:25 AM-11:50 AM Washington DC Convention Center -- 150B, Oral
Large Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap
Water and Organic Applications and Methods
Organizers:Richard B. Ross
Sanat Mohanty
Presiding:Michael P. Makowski
8:25 AMIntroductory Remarks
8:30 AMSimulations of liquid/vapor interface for water and methnol from first principles
I-Feng W. Kuo, Christopher J. Mundy, Matthew J. McGrath, J. Ilja Siepmann
9:00 AMLarge-scale Monte Carlo simulations for aggregation, self-assembly, and phase equilibria
J. Ilja Siepmann, John M. Stubbs, Ling Zhang, Matthew J. McGrath, Neeraj Rai, Collin D. Wick
9:40 AMSpanning scaling regimes with the SPEAD model
JRichard Elliott, ZNevin Gerek, Neil H. Gray
10:20 AMIntermission
10:30 AMStrategies for Monte Carlo simulations using quantum chemical energetics
Kenneth D. Jordan, R. A. Christie, J. Cui
11:10 AMWatching crystals grow: Determining microscopic behavior from nanoscale simulation
Julian D. Gale, Stefano Piana

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The 230th ACS National Meeting, in Washington, DC, Aug 28-Sept 1, 2005