Behavior of the Enthalpy of Adsorption in Nanoporous Materials Close to Saturation Conditions

Journal of Chemical Theory and Computation
Ariana Torres-KnoopDavid Dubbeldam

Abstract

Many important industrial separation processes based on adsorption operate close to saturation. In this regime, the underlying adsorption processes are mostly driven by entropic forces. At equilibrium, the entropy of adsorption is closely related to the enthalpy of adsorption. Thus, studying the behavior of the enthalpy of adsorption as a function of loading is fundamental to understanding separation processes. Unfortunately, close to saturation, the enthalpy of adsorption is hard to measure experimentally and hard to compute in simulations. In simulations, the enthalpy of adsorption is usually obtained from energy/particle fluctuations in the grand-canonical ensemble, but this methodology is hampered by vanishing insertions/deletions at high loading. To investigate the fundamental behavior of the enthalpy and entropy of adsorption at high loading, we develop a simplistic model of adsorption in a channel and show that at saturation the enthalpy of adsorption diverges to large positive values due to repulsive intermolecular interactions. However, there are many systems that can avoid repulsive intermolecular interactions and hence do not show this drastic increase in enthalpy of adsorption close to saturation. We find that the c...Continue Reading

References

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Dec 17, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ariana Torres-KnoopDavid Dubbeldam
May 21, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ariana Torres-Knoop, David Dubbeldam
Mar 11, 2014·Journal of Chemical Theory and Computation·Ariana Torres-KnoopDavid Dubbeldam
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Citations

Jul 25, 2017·Journal of Chemical Theory and Computation·Ali PoursaeidesfahaniThijs J H Vlugt
Jul 7, 2017·The Journal of Physical Chemistry. B·Magnus H WaageSigne Kjelstrup
Jul 19, 2020·Nanomaterials·Ilya Men'shchikovAnatoly Fomkin
Jul 24, 2018·Entropy·Vassilios GavriilEvangelia Sarantopoulou
Aug 11, 2021·Chemical Reviews·Amir H FarmahiniLev Sarkisov
Oct 24, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Jonathan CarneyCory M Simon
Dec 4, 2019·Journal of Chemical Information and Modeling·Yaicel G Proenza, Ricardo L Longo

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Methods Mentioned

BETA
temperature swing adsorption

Software Mentioned

NVT
CFCMC
CBMC

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