Tuesday, November 18, 2008: 12:30 PM-3:00 PM
Room 103-B (Pennsylvania Convention Center)

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

#319 - The Evolution of Molecular Modeling into a Chemical Engineering Tool I (TH024)
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:Edward J. Maginn
CoChair:J. Richard Elliot
CoSponsor(s):Computational Molecular Science and Engineering Forum (21)
12:30 PMMolecular Simulation as a Foundation for Engineering Models: Impact and Prospects
Keith E. Gubbins
1:05 PMProgress and Outlook for Monte Carlo Simulation
Doros N. Theodorou
1:40 PMDevelopment of Force Fields: From Empiricism to Quantum Mechanics
J. Ilja Siepmann
2:15 PMAccuracy of Simulation Compared to Experimental Measurement
Anne M. Chaka

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

See more of The 2008 Annual Meeting