Tuesday, November 18, 2008: 3:15 PM-5:45 PM
Room 105-B (Pennsylvania Convention Center)

AIChE Centennial: ChE Research and Technology - Past and Future (TH)

#383 - The Evolution of Molecular Modeling into a Chemical Engineering Tool II (TH025)
Molecular modeling has evolved from primitive models like hard spheres and square-wells to sophisticated descriptions of atomistic force laws, from the quantum scale to the mesoscale. To what extent have these models impacted chemical engineering practice? Based on these models, to what extent can chemical engineers design molecular assemblies the way that civil engineers design bridges? This session will address these questions by surveying the models of past, present, and future with an invited panel of experts.
Chair:J. Richard Elliott
CoChair:Edward J. Maginn
CoSponsor(s):Computational Molecular Science and Engineering Forum (21)
3:15 PMProgress and Outlook for Molecular Dynamics Simulation
Edward J. Maginn
3:50 PMMolecular Simulation Methods for Transport Properties and Processes
Peter T. Cummings
4:25 PMProgress and Outlook for Mesoscale Simulation
Juan J. De Pablo
5:00 PMCommercial Tools for Molecular Simulation: Current, Intermediate and Long Term Perspectives
David Rigby

See more of Topical H: AIChE Centennial: ChE Research and Technology Past and Future

See more of The 2008 Annual Meeting