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Open-source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework |
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| Authors: | Peter T. Cummings Clare McCabe Christopher R. Iacovella Akos Ledeczi Eric Jankowski Arthi Jayaraman Jeremy C. Palmer Edward J. Maginn Sharon C. Glotzer Joshua A. Anderson J. Ilja Siepmann Jeffrey Potoff Ray A. Matsumoto Justin B. Gilmer Ryan S. DeFever Ramanish Singh Brad Crawford |
| Affiliation: | 1. Department of Chemical and Biomolecular Engineering and Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, Tennessee, USA;2. Department of Electrical Engineering and Computer Science and Institute for Software Integrated Systems, Vanderbilt University, Nashville, Tennessee, USA Contribution: Investigation, Methodology, Writing - review & editing;3. Micron School of Materials Science and Engineering, Boise State University, Boise, Idaho, USA;4. Departments of Chemical and Biomolecular Engineering and of Materials Science and Engineering, University of Delaware, Newark, Delaware, USA Contribution: Formal analysis, Funding acquisition, Supervision, Validation, Writing - review & editing;5. Department of Chemical and Biomolecular Engineering, University of Houston, Houston, Texas, USA;6. Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana, USA;7. Departments of Chemical Engineering, of Materials Science, and of Physics, University of Michigan, Ann Arbor, Michigan, USA Contribution: Formal analysis, Funding acquisition, Supervision, Validation, Writing - review & editing;8. Departments of Chemical Engineering, of Materials Science, and of Physics, University of Michigan, Ann Arbor, Michigan, USA Contribution: Formal analysis, Validation, Writing - review & editing;9. Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, USA;10. Department of Chemical Engineering and Materials Science, Wayne State University, Detroit, Michigan, USA Contribution: Formal analysis, Funding acquisition, Investigation, Validation, Writing - review & editing;11. Interdisciplinary Graduate Program in Materials Science and Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, Tennessee, USA;12. Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, USA Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota, USA Contribution: Formal analysis, Investigation, Methodology, Validation, Writing - review & editing;13. Department of Chemical Engineering and Materials Science, Wayne State University, Detroit, Michigan, USA Contribution: Data curation, Investigation, Methodology, Validation, Writing - review & editing |
| Abstract: | |
| Keywords: | adsorption/gas computer simulations (MC and MD) simulation, molecular thermodynamics/statistical |