(536a) Making Molecular Simulation As Useful As Possible in Chemical Engineering

Shirts, M. R., University of Colorado Boulder
Molecular modeling and simulation has the potential to be transformative in chemical engineering as a tool for both predicting properties and elucidating the nature of chemical systems difficult to investigate by experiment. As of yet, this potential has only begun to be fully realized. Historically, the lack of computational power was one of the main limiting factors to useful molecular simulation. Now, however, the most useful ways to improve our molecular modeling capabilities include helping students gain the significant expertise required to generate useful results, increasing the robustness of simulation codes, improving interoperability of molecular simulation programs, increasing validation with respect to experiment or previous simulations, and improving reproducibility across the available simulation codes. I will talk about efforts of myself and my group in these areas, including the Living Journal of Computational Molecular Science, the Open Force Field Consortium, improved formulation of statistical mechanical algorithms, and improvements to molecular simulation code robustness and capability. Finally, I will discuss how we can all work together to improve molecular simulation utility now and in the future.