Computational Screening of Porous Coordination Networks for Adsorption and Membrane-Based Gas Separations

Öztürk, Tuğba N.; Keskin, Seda

doi:10.1021/jp5033977

Cited by 28 publications

(43 citation statements)

References 60 publications

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“…The TraPPE force field was developed to describe the bulk properties of the adsorbed gases, and has been shown to capture the adsorption isotherm well in the medium to high loading regimes in a wide range of MOFs [18,44,45]. We thus consider it is most sensible to assign the prediction of the low loading regime and guest-framework interactions to the choice of framework LJ parameters, though this is not the only approach which one may take.…”

Section: Force Field-based Calculationsmentioning

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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Section: Force Field-based Calculationsmentioning

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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“…39 In this study, we considered 250 different MOFs including several subgroups such as IRMOFs, ZIFs, COFs, PCNs, and bio-MOFs. The good agreement between model predictions and molecular simulations suggest that 20 PCNs initially used to develop the model was a good subset to represent a large variety of MOFs.…”

Section: Industrial and Engineering Chemistry Researchmentioning

confidence: 99%

Identifying Highly Selective Metal Organic Frameworks for CH₄/H₂ Separations Using Computational Tools

Basdogan

Sezginel

Keskin

2015

Ind. Eng. Chem. Res.

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The large number of metal organic frameworks (MOFs) represents both an opportunity and a challenge for identification of materials exhibiting promising properties in gas separations. We used molecular simulations to screen 250 different MOF structures in order to examine their adsorption-based CH 4 /H 2 separation performances. Adsorption selectivity, working capacity, sorbent selection parameter, and regenerability of MOFs were calculated and compared with those of traditional nanoporous materials. The accuracy of simple models that can predict adsorption selectivity of MOFs based on structural properties of materials was discussed. With the use of molecular dynamics, gas diffusivities were computed in the MOFs which were identified as the top performing materials for adsorption-based CH 4 /H 2 separation. Membrane selectivities of these MOFs were predicted to discuss kinetic separation performances of materials. Results showed that there is a significant number of MOFs that exhibit extraordinarily large adsorption-based and membrane-based CH 4 /H 2 selectivities compared to well-known nanoporous materials such as zeolites. Using MOFs as adsorbents rather than membranes would be more efficient in CH 4 /H 2 separation.

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“…Ozturk and Keskin [72] [74]. The thermal regeneration energy was used as an evaluation criterion in addition to adsorption selectivity, working capacity, and regenerability.…”

Section: Pcnsmentioning

confidence: 99%

Molecular Simulations for Adsorption-Based CO2 Separation Using Metal Organic Frameworks

Keskın¹

2016

Metal-Organic Frameworks

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Metal organic frameworks (MOFs) have received significant attention as a new family of nanoporous materials in the last decade. Variations in geometry, size, and chemical functionality of these materials have led to several thousands of different MOF structures. MOFs typically have high porosities, large surface areas, and reasonable thermal and mechanical stabilities. These properties make them ideal adsorbents for adsorption-based gas separations. It is not practically possible to test the adsorptionbased gas separation potential of all available MOFs using purely experimental techniques. Molecular simulations can guide experimental studies by providing insights into the gas adsorption and separation mechanisms of MOFs. Several molecular simulation studies have examined adsorption-based CO 2 separation using MOFs due to the importance of CO 2 capture for clean energy applications. These simulations have been able to identify the MOF having the most promising CO 2 separation properties prior to extensive experimental efforts. The aim of this chapter is to address current opportunities and challenges of molecular simulations of MOFs for adsorption-based CO 2 separations and to provide an outlook for prospective simulation studies.

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Computational Screening of Porous Coordination Networks for Adsorption and Membrane-Based Gas Separations

Cited by 28 publications

References 60 publications

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

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

Identifying Highly Selective Metal Organic Frameworks for CH₄/H₂ Separations Using Computational Tools

Molecular Simulations for Adsorption-Based CO2 Separation Using Metal Organic Frameworks

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Computational Screening of Porous Coordination Networks for Adsorption and Membrane-Based Gas Separations

Cited by 28 publications

References 60 publications

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

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

Identifying Highly Selective Metal Organic Frameworks for CH4/H2 Separations Using Computational Tools

Molecular Simulations for Adsorption-Based CO2 Separation Using Metal Organic Frameworks

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Identifying Highly Selective Metal Organic Frameworks for CH₄/H₂ Separations Using Computational Tools