Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks

Computational studies of gas adsorption in Metal-Organic Frameworks (MOF) is studied, focusing on molecular modeling of methane, hydrogen, and acetylene. Researchers have used Morse potentials to model H ₂ interactions with exposed metal atoms in porous materials. In these cases, the parameters for the Morse potential were fit to reproduce energies obtained from quantum mechanical calculations. In simulation studies in MOFs, Düren et al. studied CH ₄ adsorption in 18 different materials, including isoreticular MOFs (IRMOF), molecular squares, zeolites, MCM-41, and carbon nanotubes, to uncover the complex interplay of the factors influencing CH ₄ adsorption, especially the surface area, free volume, strength of the energetic interaction, and pore size distribution. Researchers have also parametrized force fields using ab initio methods. Han et al. performed MP2 calculations to develop force fields for H ₂ adsorption in a series of MOFs and calculated H ₂ isotherms at 77 K.