Session 319 - The Evolution of Molecular Modeling into a ChEmical Engineering Tool I


AIChE Centennial: ChE Research and Technology - Past and Future
Session 319 - The Evolution of Molecular Modeling into a ChEmical Engineering Tool I
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
	319a	Molecular Simulation as a Foundation for Engineering Models: Impact and Prospects Keith E. Gubbins
	319b	Progress and Outlook for Monte Carlo Simulation Doros N. Theodorou
	319c	Development of Force Fields: From Empiricism to Quantum Mechanics J. Ilja Siepmann
	319d	Accuracy of Simulation Compared to Experimental Measurement Anne M. Chaka

AIChE Centennial: ChE Research and Technology - Past and Future