Making Molecular Simulation a Mainstream Chemical Engineering Tool: Reproducibility, Robustness, and Usability

Shirts, M. R., University of Colorado Boulder
Siderius, D. W., National Institute of Standards and Technology

The potential benefits of molecular simulation for property prediction and materials design have not been fully realized for a number of reasons. However, as computer power increases, computational cost has become less of a limiting factor. Instead, the main limiting factors are starting to include the significant expertise required to generate useful results, poor interoperability of molecular simulation programs, lack of robustness of codes, lack of validation with respect to experiment or previous simulations, and lack of reproducibility across the available simulation codes. This session focuses on proposed solutions to or explorations of the problems listed above.



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