Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74

The separation of light olefins from paraffins via cryogenic distillation is a very energy intensive process. Solid adsorbents and especially metal-organic frameworks with open metal sites have the potential to significantly lower the required energy. Specifically, M-MOF-74 has drawn considerable attention for application in olefin/paraffin...

Polarizable force field for CO₂ in M-MOF-74 derived from quantum mechanics

On the short term, carbon capture is a viable solution to reduce human-induced CO₂ emissions, which requires an energy efficient separation of CO₂. Metal-organic frameworks (MOFs) may offer opportunities for carbon capture and other industrially relevant separations. Especially, MOFs with embedded open metal sites have...

Polarizable force fields for CO₂ and CH₄ adsorption in M-MOF-74

(Graph Presented) The family of M-MOF-74, with M = Co, Cr, Cu, Fe, Mg, Mn, Ni, Ti, V, and Zn, provides opportunities for numerous energy related gas separation applications. The pore structure of M-MOF-74 exhibits a high internal surface area and an exceptionally large adsorption capacity. The chemical environment of the adsorbate molecule in...