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

Wednesday, November 16, 2016: 3:15 PM - 5:45 PM
Yosemite A (Hilton San Francisco Union Square)
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.

Computational Molecular Science and Engineering Forum

Michael R. Shirts
Email: michael.shirts@colorado.edu

Daniel W. Siderius
Email: daniel.siderius@nist.gov

3:15 PM
Introductory Remarks

4:05 PM
(595c) Integrated Upstream and Downstream Data Curation Tools As a Key to Enabling Reproducibility, Usability and Data Sharing
Frederick R. Phelan Jr., Thomas Rosch, Cheol Jeong, Brian Moroz and Sharief Youssef

4:25 PM
(595d) High-Throughput Calculations of Molecular Properties in the MedeA® Environment
Xavier Rozanska, Marianna Yannourakou, Philippe Ungerer, David Rigby, Clive M. Freeman and Paul W. Saxe

4:45 PM
(595e) Application of Concepts from Modeling Integrated Computing for Molecular Simulation for Workflow Encapsulation
Christoph Klein, Christopher R. Iacovella, János Sallai, Ákos Lédeczi, Clare McCabe and Peter T. Cummings

5:25 PM
(595g) The NIST Standard Reference Simulation Website: Reference Calculations and Evaluated Thermodynamics Properties to Aid Molecular Simulation Users
Harold W. Hatch, William P. Krekelberg, Raymond D. Mountain, Vincent K. Shen and Daniel W. Siderius

5:35 PM