A Polarizable and Transferable PHAST CO 2 Potential for Materials Simulation

Ashley L. Mullen, Tony Pham, Katherine A. Forrest, Christian R. Cioce, Keith McLaughlin, Brian Space

Research output: Contribution to journalArticlepeer-review

32 Scopus citations

Abstract

Reliable PHAST (Potentials with High Accuracy Speed and Transferability) intermolecular potential energy functions for CO2 have been developed from first principles for use in heterogeneous systems, including one with explicit polarization. The intermolecular potentials have been expressed in a transferable form and parametrized from nearly exact electronic structure calculations. Models with and without explicit many-body polarization effects, known to be important in simulation of interfacial processes, are constructed. The models have been validated on pressure-density isotherms of bulk CO 2 and adsorption in three metal-organic framework (MOF) materials. The present models appear to offer advantages over high quality fluid/liquid state potentials in describing CO2 interactions in interfacial environments where sorbates adopt orientations not commonly explored in bulk fluids. Thus, the nonpolar CO2-PHAST and polarizable CO 2-PHAST* potentials are recommended for materials/interfacial simulations. © 2013 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)5421-5429
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume9
Issue number12
DOIs
StatePublished - Nov 22 2013
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): FIC/2010/06
Acknowledgements: This work was supported by the National Science Foundation (Award No. CHE-1152362). Computations were performed under an XSEDE Grant (No. TG-DMR090028) to B.S. This publication is also based on work supported by Award No. FIC/2010/06, made by King Abdullah University of Science and Technology (KAUST). The authors also thank the Space Foundation (Basic and Applied Research) for partial support. The authors acknowledge the use of the services provided by Research Computing at the University of South Florida.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

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