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...

Adsorption of n-alkanes in ZIF-8: Influence of crystal size and framework dynamics

Due to its exceptional chemical and thermal stability, ZIF-8 is one of the most promising representatives of nanoporous metal-organic frameworks. In this work, we investigate adsorption properties of this material both experimentally and theoretically. The experiments were carried out on 8 preparations differing in morphology of the crystals....

Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state

Monte Carlo simulation (MC) is combined with equations of state (EoS) to develop a methodology for the calculation of the vapor–liquid equilibrium (VLE) of multicomponent hydrocarbon mixtures with high asymmetry. MC simulations are used for the calculation of the VLE of binary methane mixtures with long n-alkanes, for a wide range of...

In silico screening of metal-organic frameworks for adsorption-driven heat pumps and chillers

A computational screening of 2930 experimentally synthesized metal-organic frameworks (MOFs) is carried out to find the best-performing structures for adsorption-driven cooling (AC) applications with methanol and ethanol as working fluids. The screening methodology consists of four subsequent screening steps for each adsorbate. At the end of...

Study on hexane adsorption in zeolite ITQ-29 by molecular simulation

Adsorption isotherms and isosteric heat of adsorption of n-hexane in zeolite ITQ-29 were simulated using the Configurational Bias Monte Carlo (CBMC) technique in the grand-canonical (? VT) ensemble and compared with experimental results published by Gribov et al. and obtained by IR spectroscopy where the fractional loadings of n-hexane in ITQ-29...