Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

Jablonka, Kevin Maik; Ongari, Daniele; Smit, Berend

doi:10.1021/acs.jctc.9b00586

Cited by 37 publications

(32 citation statements)

References 51 publications

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“…The gas–framework interactions were modeled using Lennard Jones potential, truncated at 12 Å (for CO 2 and N 2 ) and 12.8 Å (for H 2 ), with tail corrections. 52 The Lennard Jones interactions between dissimilar atoms were approximated using Lorentz–Berthelot rules. 53 The Coulombic electrostatic interactions were computed using Ewald summation.…”

Section: Methodsmentioning

confidence: 99%

Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening

Majumdar

Moosavi

Jablonka

et al. 2021

ACS Appl. Mater. Interfaces

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By combining metal nodes and organic linkers, an infinite number of metal organic frameworks (MOFs) can be designed in silico. Therefore, when making new databases of such hypothetical MOFs, we need to ensure that they not only contribute toward the growth of the count of structures but also add different chemistries to the existing databases. In this study, we designed a database of ∼20,000 hypothetical MOFs, which are diverse in terms of their chemical design space—metal nodes, organic linkers, functional groups, and pore geometries. Using machine learning techniques, we visualized and quantified the diversity of these structures. We find that on adding the structures of our database, the overall diversity metrics of hypothetical databases improve, especially in terms of the chemistry of metal nodes. We then assessed the usefulness of diverse structures by evaluating their performance, using grand-canonical Monte Carlo simulations, in two important environmental applications—post-combustion carbon capture and hydrogen storage. We find that many of these structures perform better than widely used benchmark materials such as Zeolite-13X (for post-combustion carbon capture) and MOF-5 (for hydrogen storage). All the structures developed in this study, and their properties, are provided on the Materials Cloud to encourage further use of these materials for other applications.

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Section: Methodsmentioning

confidence: 99%

Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening

Majumdar

Moosavi

Jablonka

et al. 2021

ACS Appl. Mater. Interfaces

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“… 133 A cutoff radius of 14 Å is applied for all LJ interactions, and analytic tail corrections are used. 134 All force field parameters are listed in the Supporting Information .…”

Section: Methodsmentioning

confidence: 99%

Competitive Adsorption of Xylenes at Chemical Equilibrium in Zeolites

et al. 2021

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The separation of xylenes is one of the most important processes in the petrochemical industry. In this article, the competitive adsorption from a fluid-phase mixture of xylenes in zeolites is studied. Adsorption from both vapor and liquid phases is considered. Computations of adsorption of pure xylenes and a mixture of xylenes at chemical equilibrium in several zeolite types at 250 °C are performed by Monte Carlo simulations. It is observed that shape and size selectivity entropic effects are predominant for small one-dimensional systems. Entropic effects due to the efficient arrangement of xylenes become relevant for large one-dimensional systems. For zeolites with two intersecting channels, the selectivity is determined by a competition between enthalpic and entropic effects. Such effects are related to the orientation of the methyl groups of the xylenes. m -Xylene is preferentially adsorbed if xylenes fit tightly in the intersection of the channels. If the intersection is much larger than the adsorbed molecules, p -xylene is preferentially adsorbed. This study provides insight into how the zeolite topology can influence the competitive adsorption and selectivity of xylenes at reaction conditions. Different selectivities are observed when a vapor phase is adsorbed compared to the adsorption from a liquid phase. These insight have a direct impact on the design criteria for future applications of zeolites in the industry. MRE-type and AFI-type zeolites exclusively adsorb p -xylene and o -xylene from the mixture of xylenes in the liquid phase, respectively. These zeolite types show potential to be used as high-performing molecular sieves for xylene separation and catalysis.

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“…4, 6 and 14 are strictly appropriate for systems with uniform density, such as homogeneous liquids, they are often employed for crystalline phases too, with evidence to suggest that the obtained results are reasonable. 51 In Figs. 5a and 5b we show similar analyses as Fig.…”

Section: A Mean Field Estimate For Rc Dependence Of Tmmentioning

confidence: 98%

Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation?

Atherton,

Michaelides,

Cox

2022

Preprint

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Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

Cited by 37 publications

References 51 publications

Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening

Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening

Competitive Adsorption of Xylenes at Chemical Equilibrium in Zeolites

Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation?

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