(595f) Making Molecular Modeling and Simulation a Mainstream Source of Data for Chemical Engineering Applications

Kofke, D. A., University at Buffalo, The State University of New York
Siepmann, J. I., University of Minnesota
Brennecke, J. F., University of Notre Dame
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.