A Polarizable and Transferable PHAST CO 2 Potential for Materials Simulation

Type
Article

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

KAUST Grant Number
FIC/2010/06

Online Publication Date
2013-11-22

Print Publication Date
2013-12-10

Date
2013-11-22

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.

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.

Publisher
American Chemical Society (ACS)

Journal
Journal of Chemical Theory and Computation

DOI
10.1021/ct400549q

PubMed ID
26592280

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