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Diffusion of Acetylene and Nitrous Oxide in MOF-508a

Tobias Robertson
Department of Chemistry, University of Tennessee Knoxville

Acetylene (C2H2) and nitrous oxide (N2O) are both small molecules which are gaseous at room temperature and are of significant interest. Acetylene has a variety of industrial and commercial applications; however, it is generally unstable and thereby cannot simply be pressurized but is generally stored in a dissolved state. Due to their porous structure metal organic frameworks (MOFs) are potential stabilizing materials for C2H2. While nitrous oxide is used commercially (ex. dentistry) it is a potent greenhouse gas and understanding how N2O behaves in materials such as MOFs, which are potential capture materials, is of significant interest. The activated diffusion behavior of both acetylene and nitrous oxide were studied as guest molecules in MOF-508a using molecular dynamics (MD) simulations.

N2O in MOF-508a at 600K

Color Legend:

  • Gray = carbon
  • White = hydrogen
  • Red = oxygen
  • Dark blue = nitrogen
  • Lavender = zinc
  • Yellow = Nitrogen in N2O
  • Green = Oxygen in N2O

posted: May 2022.
updated: May 2022.