468025 Making Molecular Modeling and Simulation a Mainstream Source of Data for Chemical Engineering Applications

Wednesday, November 16, 2016: 5:05 PM
Yosemite A (Hilton San Francisco Union Square)
David A. Kofke, Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, NY, J. Ilja Siepmann, Department of Chemical Engineering & Materials Science, University of Minnesota, Minneapolis, MN; Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, MN and Joan F. Brennecke, Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN

The Journal of Chemical Engineering and Data (JCED) is spearheading an initiative aimed at making molecular modeling and simulation (MMS) a mainstream source of data for chemical engineering applications. To increase acceptance of MMS data in the community requires additional efforts in ensuring reproducibility, providing detailed statistical analysis, assessing accuracy, specifying and verifying software and algorithms, and validating molecular models and force fields. This talk will describe how JCED is advancing these goals by developing and enforcing requirements for MMS data to be suitable for publication in the Journal.

Extended Abstract: File Not Uploaded
See more of this Session: Making Molecular Simulation a Mainstream Chemical Engineering Tool: Reproducibility, Robustness, and Usability
See more of this Group/Topical: Computational Molecular Science and Engineering Forum