AIChE Centennial: ChE Research and Technology - Past and Future |
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| Session 383 - The Evolution of Molecular Modeling into a ChEmical Engineering Tool II | |||
| 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 |
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| 383a | Progress and Outlook for Molecular Dynamics Simulation Edward J. Maginn |
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| 383b | Molecular Simulation Methods for Transport Properties and Processes Peter T. Cummings |
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| 383c | Progress and Outlook for Mesoscale Simulation Juan J. De Pablo |
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| 383d | Commercial Tools for Molecular Simulation: Current, Intermediate and Long Term Perspectives David Rigby |
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