Predicting adsorption selectivities from pure gas isotherms for gas mixtures in metal-organic frameworks.

Chemical Science
Arpan KunduJoachim Sauer

Abstract

We perform Grand Canonical Monte Carlo simulations on a lattice of Mg2+ sites (GCMC) for adsorption of four binary A/B mixtures, CH4/N2, CO/N2, CO2/N2, and CO2/CH4, in the metal-organic framework Mg2(2,5-dioxidobenzedicarboxylate), also known as CPO-27-Mg or Mg-MOF-74. We present a mean field co-adsorption isotherm model and show that its predictions agree with the GCMC results if the same quantum chemical ab initio data are used for Gibbs free energies of adsorption at the individual sites and for lateral interaction energies between the same, A⋯A and B⋯B, and unlike, A⋯B, adsorbed molecules. We use both approaches to test the assumption underlying Ideal Adsorbed Solution Theory (IAST), namely approximating A⋯B interaction energies as the arithmetic mean of A⋯A and B⋯B interaction energies. While IAST works well for mixtures with weak lateral interactions, CH4/N2 and CO/N2, the deviations are large for mixtures with stronger lateral interactions, CO2/N2 and CO2/CH4. Motivated by the theory of London dispersion forces, we propose use of the geometric mean instead of the arithmetic mean and achieve substantial improvements. For CO2/CH4, the lateral interactions become anisotropic. To include this in the geometric mean co-adsorpt...Continue Reading

References

Feb 3, 2005·Journal of the American Chemical Society·Nathaniel L RosiOmar M Yaghi
Apr 23, 2009·Chemical Society Reviews·Leslie J MurrayJeffrey R Long
Sep 26, 2009·Science·R Stuart Haszeldine
Jul 3, 2010·Science·Hiroyasu FurukawaOmar M Yaghi
Jul 24, 2010·Angewandte Chemie·Deanna M D'AlessandroJeffrey R Long
Oct 5, 2010·Physical Chemistry Chemical Physics : PCCP·Sergio Tosoni, Joachim Sauer
Oct 29, 2010·Journal of Colloid and Interface Science·Zongbi BaoShuguang Deng
Jun 10, 2014·Journal of Chemical Theory and Computation·GiovanniMaria Piccini, Joachim Sauer
Nov 12, 2013·Journal of Chemical Theory and Computation·GiovanniMaria Piccini, Joachim Sauer
Jul 10, 2012·Journal of Chemical Theory and Computation·Jihan Kim, Berend Smit
Oct 18, 2016·Journal of the American Chemical Society·Arpan KunduJoachim Sauer
Jul 27, 2017·Chemical Reviews·Jenny G VitilloLaura Gagliardi
Jan 16, 2018·Physical Chemistry Chemical Physics : PCCP·Maristella AlessioJoachim Sauer
Aug 29, 2018·Chemical Communications : Chem Comm·Evgenii O FetisovJ Ilja Siepmann
Jan 1, 2019·Journal of Chemical Theory and Computation·Maristella AlessioJoachim Sauer

❮ Previous
Next ❯

Software Mentioned

GCMC
GM
CMFfit
CAMT
RAST
AM
Real Adsorbed Solution Theory ( RAST )
IAST

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.