(36e) Mainstreaming Molecular Simulation in Chemical Engineering Education and Application

Molecular simulation has made rapid progress in recent years, especially as a research tool. For example, recent results from the Industrial Fluid Properties Simulation Collaborative (IFPSC) have shown that simulation results can rival experimental measurements in accuracy, exposing flawed data and extending limited data. Demonstrations of fundamental phenomenology abound, promising future applications to self assembly, amyloid aggregation, entanglement, and transition states.

These developments suggest that molecular simulation is poised to supplant engineering methods like group contributions and corresponding states for engineering properties, at the least. More broadly, future chemical engineers may design molecular structures in the same way that civil engineers design bridges now.

Incorporating this rapid change into the classroom may seem daunting. The curriculum is already crowded. On the other hand, technology is changing the mode of presentation as well as its substance. ConcepTesting permits rapid introduction and assessment of qualitative concepts. Testing can take place in a computational laboratory. These observations suggest a trend with less emphasis on tedious hand calculations while placing greater emphasis on fundamental derivations and conceptual reasoning.

This presentation reviews these developments and describes practical ways of implementing them in the undergraduate classroom.