(572d) Investigating High Pressure Methane Storage Using Lennard-Jones Crystals

Kaija, A. R., University of Pittsburgh
Decades of research have yet to yield porous adsorbents that meet the US Department of Energy’s methane storage targets. To investigate this lingering challenge, we simulated high pressure methane adsorption in large libraries of randomly generated porous crystals, or “pseudomaterials.” These pseudomaterials are periodic configurations of Lennard-Jones (LJ) spheres which are configured at random. Methane adsorption was compared for all materials against a range of other properties: average ε (potential well depth) and σ (van der Waals radius) value, number density, helium void fraction, and volumetric surface area. The results reveal structure-property relationships that resemble those observed previously for MOFs and other porous materials. We find that our computational methodology can be useful for discovering structure-property relationships related to gas adsorption without requiring detailed structural data of real (or even realistic) materials.