A general forcefield for accurate phonon properties of metal–organic frameworks

Bristow, Jessica K.; Skelton, Jonathan M.; Svane, Katrine L.; Walsh, Aron; Gale, Julian D.

doi:10.1039/c6cp05106e

Cited by 52 publications

(58 citation statements)

References 49 publications

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“…[450] By extending the BTW-FF model, Bristow et al developed the vibrational metal-organic framework (VMOF) force field. [465] Here, force field parameters are explicitly fitted on DFT-PBEsol calculated phonon spectra of periodic binary oxides such as ZnO, ZrO 2 , TiO 2 , and Al 2 O 3 . A modified MM3 Buckingham potential for the metal-linker interaction was needed to reproduce the ab initio and experimental structural and mechanical properties of the binary oxides more accurately.…”

Section: Mof Force Fieldsmentioning

confidence: 99%

Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

Dubbeldam

Walton

Vlugt

et al. 2019

Advcd Theory and Sims

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Molecular simulations are an excellent tool to study adsorption and diffusion in nanoporous materials. Examples of nanoporous materials are zeolites, carbon nanotubes, clays, metal-organic frameworks (MOFs), covalent organic frameworks (COFs) and zeolitic imidazolate frameworks (ZIFs). The molecular confinement these materials offer has been exploited in adsorption and catalysis for almost 50 years. Molecular simulations have provided understanding of the underlying shape selectivity, and adsorption and diffusion effects. Much of the reliability of the modeling predictions depends on the accuracy and transferability of the force field. However, flexibility and the chemical and structural diversity of MOFs add significant challenges for engineering force fields that are able to reproduce experimentally observed structural and dynamic properties. Recent developments in design, parameterization, and implementation of force fields for MOFs and zeolites are reviewed.contain silicon and oxygen. They are readily available, very stable, and relatively cheap. The material should have the right combination of high adsorption selectivity, combined with adequate capacity for use in fixed-bed devices. Recently, new classes of nanoporous materials have been designed that have stability, high void volumes, and well defined tailorable cavities of uniform size. Example are metal-organic frameworks (MOFs), [1][2][3][4][5][6][7] covalent organic frameworks (COFs), [8,9] and zeolitic imidazolate frameworks (ZIFs). [10] These novel materials posses almost unlimited structural variety because of the many combinations of building blocks that can be imagined. The building blocks self-assembly during synthesis into crystalline materials that, after evacuation of the structure, can find applications in adsorption separations, air purification, gas storage, chemical sensing, and catalysis. [4,11] The judicious selection of building blocks allows the pore volume and functionality to be tailored in a rational manner. Because of the designprinciple underlying the synthesis, it is important to understand structure-properties relations, such as the mechanisms of gas separation as a function of shape and size of the pore system, in order to create "blueprints to MOF-design." Computer simulation is cost-effective, fast, and allows for rapid identification of important structural parameters affecting adsorption.Most of the published works on molecular simulation studying zeolites have used the Kiselev model. [12] In this model, zeolite atoms are fixed and interactions of guest atoms with silicon atoms is accounted for by an effective interaction only with the surrounding oxygen atoms. Interactions between sorbate molecules and the host are modeled by placing Lennard-Jones sites and partial charges on all framework atoms and sorbate molecules. The Kiselev model is attractive because of its simplicity and computational efficiency. This model has shown significant success, both in using the molecular dynamics method to compute, for example, the diffu...

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Section: Mof Force Fieldsmentioning

confidence: 99%

Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

Dubbeldam

Walton

Vlugt

et al. 2019

Advcd Theory and Sims

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“…This is especially true for some newer generation materials such as metal–organic frameworks (MOFs), which are hybrid materials consisting of inorganic building blocks connected by organic linkers . For such materials, force fields are derived with the aim to reproduce various properties such as equilibrium structure, vibrational density of states, thermal expansion, bulk modulus as well as adsorption and diffusion of guest molecules in the pores of the material. An overview of the advances that has been made in this topic is given in refs.…”

Section: Introductionmentioning

confidence: 99%

“…To indicate to what degree the original methodology has been extended to systems beyond the initial application, we included a list of such extensions. The explicit references for the entries of the form NameYear in the figure are Tafipolsky2007, Coombes2009, Rosenbach2010, Vanduyfhuys2012, Vanduyfhuys2015, Wieme2016, Rogge2016, Ramaswamy2017, Bureekaew2013a, Bureekaew2013b, Moeljadi2016, Alaghemandi2016, Bristow2014, Bristow2016 . [Color figure can be viewed at http://wileyonlinelibrary.com]…”

Section: Introductionmentioning

confidence: 99%

“…In 2013, Schmid and coworkers extended the concept to various MOFs with the introduction of MOF‐FF, which was initially applied to MOF‐5, HKUST‐1, DMOF‐1(Zn,Cu) and UiO‐66 but has been extended to other MOFs since then . Similarly, Bristow et al developed vMOF (vibrational MOF) with the specific aim to describe phonon properties of several MOFs accurately including MOF‐5, UiO‐66, MIL‐125 and NOTT‐300 …”

Section: Introductionmentioning

confidence: 99%

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Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks

et al. 2018

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QuickFF was originally launched in 2015 to derive accurate force fields for isolated and complex molecular systems in a quick and easy way. Apart from the general applicability, the functionality was especially tested for metal–organic frameworks (MOFs), a class of hybrid materials consisting of organic and inorganic building blocks. Herein, we launch a new release of the QuickFF protocol which includes new major features to predict structural, vibrational, mechanical and thermal properties with greater accuracy, without compromising its robustness and transparent workflow. First, the ab initio data necessary for the fitting procedure may now also be derived from periodic models for the molecular system, as opposed to the earlier cluster‐based models. This is essential for an accurate description of MOFs with one‐dimensional metal‐oxide chains. Second, cross terms that couple internal coordinates (ICs) and anharmonic contributions for bond and bend terms are implemented. These features are essential for a proper description of vibrational and thermal properties. Third, the fitting scheme was modified to improve robustness and accuracy. The new features are tested on MIL‐53(Al), MOF‐5, CAU‐13 and NOTT‐300. As expected, periodic input data are proven to be essential for a correct description of structural, vibrational and thermodynamic properties of MIL‐53(Al). Bulk moduli and thermal expansion coefficients of MOF‐5 are very accurately reproduced by static and dynamic simulations using the newly derived force fields which include cross terms and anharmonic corrections. For the flexible materials CAU‐13 and NOTT‐300, the transition pressure is accurately predicted provided cross terms are taken into account. © 2018 Wiley Periodicals, Inc.

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“…We are beginning to witness efforts towards developing generalized force fields for these applications [155][156][157][158][159] .…”

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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A general forcefield for accurate phonon properties of metal–organic frameworks

Cited by 52 publications

References 49 publications

Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks

Computational development of the nanoporous materials genome

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