Computational characterization and prediction of metal–organic framework properties

Coudert, François‐Xavier; Fuchs, Alain H.

doi:10.1016/j.ccr.2015.08.001

Cited by 241 publications

(210 citation statements)

References 316 publications

(421 reference statements)

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“…Finally, the use of computational approaches such as quantum chemical and molecular dynamics calculations enables to capture structural and dynamical features otherwise difficult to gather from experiments. Details on the application of computational methods to porous materials can be found in a recent comprehensive review, technical books and MOF‐specific accounts …”

Section: Characterization Techniquesmentioning

confidence: 99%

Supramolecular Organization in Confined Nanospaces

Tabacchi

2018

ChemPhysChem

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Empty spaces are abhorred by nature, which immediately rushes in to fill the void. Humans have learnt pretty well how to make ordered empty nanocontainers, and to get useful products out of them. When such an order is imparted to molecules, new properties may appear, often yielding advanced applications. This review illustrates how the organized void space inherently present in various materials: zeolites, clathrates, mesoporous silica/organosilica, and metal organic frameworks (MOF), for example, can be exploited to create confined, organized, and self-assembled supramolecular structures of low dimensionality. Features of the confining matrices relevant to organization are presented with special focus on molecular-level aspects. Selected examples of confined supramolecular assemblies - from small molecules to quantum dots or luminescent species - are aimed to show the complexity and potential of this approach. Natural confinement (minerals) and hyperconfinement (high pressure) provide further opportunities to understand and master the atomistic-level interactions governing supramolecular organization under nanospace restrictions.

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Section: Characterization Techniquesmentioning

confidence: 99%

Supramolecular Organization in Confined Nanospaces

Tabacchi

2018

ChemPhysChem

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“…The present work is not intended to provide a comprehensive review of simulations of adsorption in MOFs -several excellent review articles discuss this subject [8,10,28] and the reader is directed towards these for more detail. It is necessary, however, to briefly introduce some of the technical aspects of simulations of CH4 adsorption in MOFs.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…Their flexible 'mixand-match' construction -based on a combination of one or more types of metal node coordinated with one or more types of organic ligand -allows for a wide range of topologies, pore sizes, surface areas and chemical environments, as well as an ever-increasing variety of applications, including catalysis, drug delivery, gas storage and separations [1,2,3,4,5,6]. The huge number of potential MOF structures, combined with the range of complex chemical, material and mechanical phenomena observed therein has resulted in computational tools playing an increasingly important role in MOF science [7,8,9,10,11]. In the present work, we focus on one particular application: the computational prediction of CH4 adsorption in the low loading regime in MOFs.…”

Section: Introductionmentioning

confidence: 99%

The right isotherms for the right reasons? Validation of generic force fields for prediction of methane adsorption in metal-organic frameworks

Lennox

Bound

Henley

et al. 2017

Molecular Simulation

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In recent years, the use of computational tools to aid in the evaluation, understanding and design of advanced porous materials for gas storage and separation processes has become ever-more widespread. High-performance computing facilities have become more powerful and more accessible and molecular simulation of gas adsorption has become routine, often involving the use of a number of default and commonly-used parameters as a result. In this work, we consider the application of molecular simulation in one particular field of adsorption -the prediction of methane adsorption in metal-organic frameworks in the low-loading regime -and employ a range of computational techniques to evaluate the appropriateness of many commonly chosen simulation parameters to these systems. In addition to confirming the power of relatively simple generic force fields to quickly and accurately predict methane adsorption isotherms in a range of MOFs, we demonstrate that these force fields are capable of providing detailed molecular-level information which is in very good agreement with quantum chemical predictions. We highlight a number of chemical systems in which molecular-level insight from generic force fields should be approached with a degree of caution and provide some general recommendations for best-practice in simulations of CH4 adsorption in MOFs.

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“…It should be stressed that while recent articles 84 and reviews 86,87 have distinguished these assembly algorithms as being either "bottom-up" or "top-down" when addressing the tinker-toy and topology-based algorithms, they are essentially performing the same task, though the latter are arguably much more efficient at doing so.…”

Section: H1 Database Development and The Quest For Diversitymentioning

confidence: 99%

“…Computational studies on the mechanical stability of these materials are still quite focused and typically require quantum chemical calculations to provide accurate results 86 . Moreover many of these materials are sensitive to water, and while one can compute a measure of hydrophobicity in these materials to…”

Section: H1 Outlook and Conclusionmentioning

confidence: 99%

Computational development of the nanoporous materials genome

2017

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H1 Abstract.There is currently a large push towards big data and data mining in materials research to accelerate discovery. Zeolites, metal-organic frameworks (MOFs) and other related crystalline porous materials are not immune to this recent phenomenon, as evidenced by the proliferation of porous structure databases and computational gas adsorption screening studies over the past decade. The strive to identify the best materials for a variety of gas separation and storage applications has not only led to collections of thousands of synthesised structures, but the development of hypothetical material building algorithms.The materials databases assembled with these algorithms expand greatly on the range of complex pore structures that have been synthesised, with the rationale that we have discovered only a small fraction of realisable structures and expanding upon these will accelerate rational design. In this review, we highlight some of the methods developed to build these databases, and some of the important outcomes resulting from large-scale computational screening efforts. SummaryIn the field of nanoporous materials discovery, we are witnessing the emergence of big data analytics combined with traditional computational thermodynamics calculations. This review turns a critical eye on the current state of the art, with a focus on computational database generation and results from large-scale screening for gas separations. H1 Introduction.The discovery, in the late 19 th century, that zeolites could trap interesting and valuable particles in their pores opened up an entire field of research 1,2 . This seemingly simple phenomenon was an enormous boon to the oil and gas industry, seeing as how cheap, but effective porous materials could serve as a catalyst for hydrocarbon cracking. From their humble beginnings (being carved out of rock faces), zeolites, and their ability to selectively trap guests in their pores, have become integral in not only the oil and gas industry, but in detergents (as ion exchangers) and natural gas purification to name a few 1 .Zeolites have since enjoyed an almost exclusive dominance in porous materials research until the late 20 th century, when we began to observe the creation of more diverse materials in terms of chemistry, network connectivity, and physical properties.At present, there are a little over 200 known zeolite structures, which is only a small fraction of the total number of structures that have been predicted 3 . In addition, if we were also able to expand the chemical diversity of these materials beyond the conventional Si 4+ , O 2-, and Al 3+ ions found in zeolites, one could envision designing materials for virtually any gas separation application. Thus when the first articles arose in the 1990's characterising Metal-Organic Frameworks (MOFs) [4][5][6][7][8] , and later Covalent Organic Frameworks (COFs) 9,10 , Zeolitic Imidazolate Frameworks (ZIFs) 11 , and Porous Polymer Networks (PPNs) 12 the excitement was palpable. It was recognised early-on by Yaghi, O'Keeffe, ...

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Computational characterization and prediction of metal–organic framework properties

Cited by 241 publications

References 316 publications

Supramolecular Organization in Confined Nanospaces

Supramolecular Organization in Confined Nanospaces

The right isotherms for the right reasons? Validation of generic force fields for prediction of methane adsorption in metal-organic frameworks

Computational development of the nanoporous materials genome

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