Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al)
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DOI: 10.1007/s00894-017-3281-4
Abstract: Molecular simulations were performed to predict CO2 adsorption in flexible metal-organic frameworks (MOFs). A generic force field was fitted to our experimental data to describe the non-bonded (electrostatic and van der Waals) interactions between CO2… read more here.
Keywords: adsorption; force field; co2 deformed; co2 ... See more keywords