A Polarizable and Transferable PHAST CO 2 Potential for Materials Simulation

Handle URI:
http://hdl.handle.net/10754/597378
Title:
A Polarizable and Transferable PHAST CO 2 Potential for Materials Simulation
Authors:
Mullen, Ashley L.; Pham, Tony; Forrest, Katherine A.; Cioce, Christian R.; McLaughlin, Keith; Space, Brian
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.
Citation:
Mullen AL, Pham T, Forrest KA, Cioce CR, McLaughlin K, et al. (2013) A Polarizable and Transferable PHAST CO 2 Potential for Materials Simulation . Journal of Chemical Theory and Computation 9: 5421–5429. Available: http://dx.doi.org/10.1021/ct400549q.
Publisher:
American Chemical Society (ACS)
Journal:
Journal of Chemical Theory and Computation
KAUST Grant Number:
FIC/2010/06
Issue Date:
10-Dec-2013
DOI:
10.1021/ct400549q
PubMed ID:
26592280
Type:
Article
ISSN:
1549-9618; 1549-9626
Sponsors:
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.
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorMullen, Ashley L.en
dc.contributor.authorPham, Tonyen
dc.contributor.authorForrest, Katherine A.en
dc.contributor.authorCioce, Christian R.en
dc.contributor.authorMcLaughlin, Keithen
dc.contributor.authorSpace, Brianen
dc.date.accessioned2016-02-25T12:31:58Zen
dc.date.available2016-02-25T12:31:58Zen
dc.date.issued2013-12-10en
dc.identifier.citationMullen AL, Pham T, Forrest KA, Cioce CR, McLaughlin K, et al. (2013) A Polarizable and Transferable PHAST CO 2 Potential for Materials Simulation . Journal of Chemical Theory and Computation 9: 5421–5429. Available: http://dx.doi.org/10.1021/ct400549q.en
dc.identifier.issn1549-9618en
dc.identifier.issn1549-9626en
dc.identifier.pmid26592280en
dc.identifier.doi10.1021/ct400549qen
dc.identifier.urihttp://hdl.handle.net/10754/597378en
dc.description.abstractReliable 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.en
dc.description.sponsorshipThis 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.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleA Polarizable and Transferable PHAST CO 2 Potential for Materials Simulationen
dc.typeArticleen
dc.identifier.journalJournal of Chemical Theory and Computationen
dc.contributor.institutionUniversity of South Florida Tampa, Tampa, United Statesen
kaust.grant.numberFIC/2010/06en

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