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Updated: Feb 8, 2026
Adsorption Device Based on a Langatate Crystal Microbalance for High Temperature High Pressure Gas Adsorption in Zeolite H-ZSM-5
Published on: August 25, 2016
High-Pressure Methane Adsorption in Porous Lennard-Jones Crystals
Alec R Kaija1, Christopher E Wilmer1
1Department of Chemical & Petroleum Engineering , University of Pittsburgh , 3700 O'Hara Street , Pittsburgh , Pennsylvania 15261 , United States.
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 600 000 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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