High-Pressure Methane Adsorption in Porous Lennard-Jones Crystals.
J Phys Chem Lett
; 9(15): 4275-4281, 2018 Aug 02.
Article
en En
| MEDLINE
| ID: mdl-29983053
ABSTRACT
Decades of research have yet to yield porous adsorbents that meet the U.S. Department of Energy's methane storage targets. To better understand why, we calculated high-pressure methane adsorption in 600â¯000 randomly generated porous crystals, or "pseudomaterials," using atomistic grand canonical Monte Carlo (GCMC) simulations. These pseudomaterials were periodic configurations of Lennard-Jones spheres whose coordinates in space, along with corresponding well depths and radii, were all chosen at random. GCMC simulations were performed for pressures of 35 and 65 bar at a temperature of 298 K. Methane adsorption was compared for all materials against a range of other properties average well depths and radii, number density, helium void fraction, and volumetric surface area. The results reveal structure-property relationships that resemble those previously observed for metal-organic frameworks and other porous materials. We contend that our computational methodology can be useful for discovering useful structure-property relationships related to gas adsorption without requiring experimentally accessible structural data.
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1
Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Chem Lett
Año:
2018
Tipo del documento:
Article
País de afiliación:
Estados Unidos