The impact of metal centers in the M-MOF-74 series on carbon dioxide and hydrogen separation

The series of metal–organic frameworks M-MOF-74 gained popularity in the field of capture and separation of CO₂ due to the presence of numerous, highly reactive open-metal sites. The description of effective interactions between guest molecules and open-metal sites without accounting for polarization effects is challenging but it...

Enhancement of formic acid production from carbon dioxide hydrogenation using metal-organic frameworks: Monte Carlo simulation study

Formic acid production from CO₂ allows the reduction of carbon dioxide emissions while synthesizing a product with a wide range of applications. CO₂ hydrogenation is challenging due to the cost of transition metal catalysts and the toxicity of the transition elements. In this work, the thermodynamic confinement effects...

Kirkwood-Buff integrals from molecular simulation

The Kirkwood-Buff (KB) theory provides a rigorous framework to predict thermodynamic properties of isotropic liquids from the microscopic structure. Several thermodynamic quantities relate to KB integrals, such as partial molar volumes. KB integrals are expressed as integrals of RDFs over volume but can also be obtained from density...