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Computational Studies of Nanoporous Solids

Location

Material Measurement Laboratory, Materials Measurement Science Division

RO# Location
50.64.31.B8316 Gaithersburg, MD

Please note: This Agency only participates in the February and August reviews.

Advisers

Name E-mail Phone
Cockayne, Eric James eric.cockayne@nist.gov 301.975.4347

Description

Nanoporous solids such as zeolites and metal-organic frameworks have wide applications in gas separation and storage, and have recently received attention as possible materials for efficient carbon dioxide capture. This class of materials exhibits a wide variety of pore sizes, geometries, and connectivities, as well as a range of exposed chemical species and ligands that may bind a given adsorbate more or less favorably. These variations allow enormous potential for optimizing physical properties, such as the selective adsorption of one species over another. Density functional theory (DFT) calculations assist in the rational design of new materials by providing quantitative results on the stability of the framework and the binding energies of adsorbate species. Research opportunities are available to use DFT methods on problems in nanoporous solids, including, but not limited to: (1) the thermodynamics and phase transitions of flexible nanoporous materials, (2) the preferred binding sites of adsorbate species in nanoporous solids and predicted experimental signals (e.g., infrared spectra), and (3) the development of DFT-based force field models for the high-throughput simulation of adsorption isotherms in nanoporous solids.

 

References

Cockayne E, Nelson EB: Density functional theory meta GGA+U study of water incorporation in the metal-organic framework material Cu-BTC. Journal of Chemical Physics 143: 024701, 2015

Li L, Cockayne E, et al: First-principles studies of carbon dioxide adsorption in cryptomelane/hollandite-type manganese dioxide. Chemical Physics Letters 580: 120, 2013

Espinal L, et al: Time-dependent CO2 sorption hysteresis in a one-dimensional microporous octahedral molecular sieve. Journal of the American Chemical Society 134: 7944, 2012

 

Keywords:
Nanoporous materials; CO2 capture; Gas adsorption; Metal-organic frameworks; DFT; Theory and modeling; Computational thermodynamics;

Eligibility

Citizenship:  Open to U.S. citizens
Level:  Open to Postdoctoral applicants
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