Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations

Yang, Qingyuan; Liu, Dahuan; Zhong, Chongli; Li, Jian‐Rong

doi:10.1021/cr400005f

Cited by 452 publications

(321 citation statements)

References 476 publications

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“…Several groups have employed a variety of approaches in developing force fields for MOFs. [13][14][15] A number of force fields have been developed to accurately describe individual important MOFs. One of the first such was the extended MM3 16 force field for MOF-5 17 and for later Copper paddlewheel -based MOFs, 18 both from Schmid and coworkers.…”

Section: Introductionmentioning

confidence: 99%

Extension of the Universal Force Field to Metal–Organic Frameworks

Addicoat

Vankova

Akter

et al. 2014

J. Chem. Theory Comput.

217

220

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We have extended the Universal Force Field for to cover all moieties present in the most extensive framework library to date, i.e. the Computation-Ready Experimental (CoRE) database (Chem. Mater. 26, 6185 (2014)).Thus, we have extended the parameters to include the fourth and fifth row transition metals, lanthanides and an additional atom type for Sulphur, while the parameters of original UFF and of UFF4MOF are not modified. Employing the new parameters significantly enlarges the number of structures that may be subjected to a UFF calculation, i.e. more than doubling accessible MOFs of the CoRE structures and thus reaching over 99% of CoRE structure coverage. In turn, 95% of optimized cell parameters are within 10% of their experimental values. We contend these parameters will be most useful for the generation and rapid prototyping of hypothetical MOF structures from SBU databases.

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Section: Introductionmentioning

confidence: 99%

Extension of the Universal Force Field to Metal–Organic Frameworks

Addicoat

Vankova

Akter

et al. 2014

J. Chem. Theory Comput.

217

220

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“…Metal-organic frameworks (MOFs) have emerged as a kind of novel porous materials are thought to be promising materials for gas storage and separation [2][3][4][5][6]. They are formed by coordinating transition or lanthanide metal cations with organic linkers.…”

Section: Introductionmentioning

confidence: 99%

Molecular Simulation Studies of Flue Gas Purification by Bio-MOF

Zhi

Liu

et al. 2015

Energies

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Abstract:As a new branch of MOFs which are composed of biocompatible metal ions and organic ligands, bio-metal-organic frameworks (bio-MOFs) have attracted much attention recently. Bio-MOFs feature multiple Lewis basic sites which have strong interaction with CO2 molecules, thus they have great potential in the separation and purification of gas mixtures containing CO2. In this work, molecular simulation studies were carried out to investigate the adsorption and diffusion behaviors of CO2/N2 gas mixtures in bio-MOF-11. Results show that bio-MOF-11 displays excellent adsorption selectivity towards CO2 in CO2/N2 gas mixtures which was dominated by electrostatic interaction between material and CO2. In addition, we found both CO2 and N2 molecules were preferably adsorbed around the pyrimidine ring and exocyclic amino and transferred to the secondary favorable adsorption sites (methyl groups) with increasing pressure. Bio-MOF-11 membranes show superior permeation selectivity, but low permeability for CO2/N2 gas systems. The reason is that the small pores restrict the movement of gas molecules, leading to the observed low permeability. The information obtained in this work can be applied to other theoretical and experimental studies of bio-MOFs adsorbents and membranes in the future.

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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%

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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Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations

Cited by 452 publications

References 476 publications

Extension of the Universal Force Field to Metal–Organic Frameworks

Extension of the Universal Force Field to Metal–Organic Frameworks

Molecular Simulation Studies of Flue Gas Purification by Bio-MOF

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

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