Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials

Keskin, Seda; Liu, Jinchen; Rankin, Rees B.; Johnson, J. Karl; Sholl, David S.

doi:10.1021/ie800666s

Cited by 290 publications

(321 citation statements)

References 166 publications

(469 reference statements)

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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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Section: Introductionmentioning

confidence: 99%

Molecular Simulation Studies of Flue Gas Purification by Bio-MOF

Zhi

Liu

et al. 2015

Energies

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“…These computationally demanding calculations are not easily applicable to large number of materials. Therefore, generic FFs, Universal Force Field (Rappe et al, 1992), and Dreiding (Mayo et al, 1990) have been used for simulation of gas adsorption and diffusion in MOFs (Keskin et al, 2009;McDaniel et al, 2015). Molecular simulations employing either UFF or Dreiding showed good agreement with the experimentally measured gas uptake data of MOFs, validating the usage of generic FFs for MOFs (Colon and Snurr, 2014).…”

Section: Force Fieldsmentioning

confidence: 77%

“…Molecular simulations have been successful in providing information about gas adsorption, diffusion, and separation in MOFs (Jiang et al, 2011). Grand canonical Monte Carlo (GCMC) simulations accurately predict adsorption of various gases in MOFs and molecular dynamics (MD) simulations are used to compute gas diffusion in MOFs (Keskin et al, 2009). Readers are directed to several excellent book chapters and review articles for discussion of computer simulations of MOFs (Jiang et al, 2011;Jiang, 2012aJiang, ,b, 2014.…”

Section: Introductionmentioning

confidence: 99%

High-Throughput Molecular Simulations of Metal Organic Frameworks for CO2 Separation: Opportunities and Challenges

Eruçar

Keskın

2018

Front. Mater.

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Metal organic frameworks (MOFs) have emerged as great alternatives to traditional nanoporous materials for CO2 separation applications. MOFs are porous materials that are formed by self-assembly of transition metals and organic ligands. The most important advantage of MOFs over well-known porous materials is the possibility to generate multiple materials with varying structural properties and chemical functionalities by changing the combination of metal centers and organic linkers during the synthesis. This leads to a large diversity of materials with various pore sizes and shapes that can be efficiently used for CO2 separations. Since the number of synthesized MOFs has already reached to several thousand, experimental investigation of each MOF at the lab-scale is not practical. High-throughput computational screening of MOFs is a great opportunity to identify the best materials for CO2 separation and to gain molecular-level insights into the structure-performance relationships. This type of knowledge can be used to design new materials with the desired structural features that can lead to extraordinarily high CO2 selectivities. In this mini-review, we focused on developments in high-throughput molecular simulations of MOFs for CO2 separations. After reviewing the current studies on this topic, we discussed the opportunities and challenges in the field and addressed the potential future developments.

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“…Molecular simulations play an increasingly important role in understanding the potential of MOFs in adsorption-based gas separations. Among molecular simulation methods, grand canonical Monte Carlo (GCMC) simulations have been widely used to accurately predict adsorption isotherms of various gases in MOFs [22]. Gas selectivities calculated from simulated adsorption isotherms are generally found to be in good agreement with the experiments [23].…”

Section: Introductionmentioning

confidence: 97%

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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Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials

Cited by 290 publications

References 166 publications

Molecular Simulation Studies of Flue Gas Purification by Bio-MOF

Molecular Simulation Studies of Flue Gas Purification by Bio-MOF

High-Throughput Molecular Simulations of Metal Organic Frameworks for CO2 Separation: Opportunities and Challenges

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

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