High-throughput computational screening of 137953 metal–organic frameworks for membrane separation of a CO2/N2/CH4 mixture

Qiao, Zhiwei; Chen, Peng; Jian, Zhou; Jiang, Jianwen

doi:10.1039/c6ta06262h

Cited by 109 publications

(91 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Since the GCMC+EMD approach is expected to give more accurate predictions at low pressure, we also calculated the permselectivities at infinite dilution using the GCMC+EMD method. This is a widely used approach for large‐scale screening studies . The popularity of the calculation of permselectivities at infinite dilution in large‐screening studies is due to the relatively short time required for computing the adsorption and diffusion selectivities.…”

Section: Resultsmentioning

confidence: 99%

“…To the best of our knowledge, there have been only a few NEMD simulations of permeation of mixtures with three or more components . Furthermore, there are only a small number of studies which used the GCMC+EMD method to simulate separation of mixtures with three or more components . A robust molecular simulation approach for predicting the separation performance of membranes for multi‐component mixtures can be a powerful tool for predicting the selectivity of membrane materials for a specific multi‐component separation, as well as for understanding the complex transport phenomena of mixtures through porous membranes.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Direct Simulation of Ternary Mixture Separation in a ZIF‐8 Membrane at Molecular Scale

Namsani

Ozcan

Yazaydın

2019

Advcd Theory and Sims

View full text Add to dashboard Cite

Separation of H 2 in a ZIF-8 membrane from a syngas mixture composed of CO 2 , H 2 , and N 2 at 300 K and 35 atm is simulated with the concentration gradient driven molecular dynamics (CGD-MD) method. Steady-state fluxes are computed to predict the H 2 selectivity of the ZIF-8 membrane using four different flexible force fields developed for ZIF-8. The permselectivities predicted by the CGD-MD method are compared with those obtained from the grand canonical Monte Carlo+equilibrium molecular dynamics (GCMC+EMD) approach, which is based on the solution-diffusion model and widely used to predict permselectivities for mixture separations. The permselectivities obtained by using the CGD-MD method accurately predict that ZIF-8 is H 2 selective over CO 2 and N 2 . On the other hand, permselectivities predicted with the GCMC+EMD approach are found to be incorrect, that is, ZIF-8 not selective for H 2 . The study suggests that a reliable non-equilibrium molecular dynamics approach should be employed in order to obtain accurate predictions for the permselectivity of a membrane for a multicomponent mixture separation process which happens at moderate or high pressure conditions.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Direct Simulation of Ternary Mixture Separation in a ZIF‐8 Membrane at Molecular Scale

Namsani

Ozcan

Yazaydın

2019

Advcd Theory and Sims

View full text Add to dashboard Cite

show abstract

“…It was found that most of the top 30 MOFs contain lanthanides. The same group screened 137953 hypothetical MOFs generated from the libraries of metals and organic linkers for membrane-based natural gas purification [57]. Twenty-four MOFs were prescreened for CO 2 /CH 4 and N 2 /CH 4 separations.…”

Section: Porous Materials Screeningmentioning

confidence: 99%

Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing

Shi

Zhou

2020

Front. Chem. Sci. Eng.

View full text Add to dashboard Cite

Functional materials are widely used in chemical industry in order to reduce the process cost while simultaneously increase the product quality. Considering their significant effects, systematic methods for the optimal selection and design of materials are essential. The conventional synthesis-and-test method for materials development is inefficient and costly. Additionally, the performance of the resulting materials is usually limited by the designer’s expertise. During the past few decades, computational methods have been significantly developed and they now become a very important tool for the optimal design of functional materials for various chemical processes. This article selectively focuses on two important process functional materials, namely heterogeneous catalyst and gas separation agent. Theoretical methods and representative works for computational screening and design of these materials are reviewed.

show abstract

“…Jiang's group (Qiao et al, 2016a) used the CoRE MOF database to study both adsorption-based and membrane-based CO2/N2 and CO2/CH4 separations using molecular simulations. The same group also screened the hMOF database using combination of GCMC and MD simulations for membrane-based CO2 separation (Qiao et al, 2016b). Adsorption and diffusion data of gas mixtures are required to assess potential of the MOFs because gases naturally exist as mixtures in separation processes.…”

Section: Large-scale Screening Of Mofsmentioning

confidence: 99%

“…Molecular simulations were recently performed to screen 55,163 hMOFs for CO2/H2 separation and a genetic algorithm including optimization methods was used to identify the optimum physical properties of hMOFs which showed the highest separation performance . The limiting pore diameter and pore size distribution were reported as the key factors that affect CO2 permeation of hMOF membranes (Qiao et al, 2016b).…”

Section: Large-scale Screening Of Mofsmentioning

confidence: 99%

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

Eruçar

Keskın

2018

Front. Mater.

View full text Add to dashboard Cite

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.

show abstract

High-throughput computational screening of 137953 metal–organic frameworks for membrane separation of a CO₂/N₂/CH₄ mixture

Abstract: A computational study is reported to high-throughput screen 137953 MOFs for a single-step membrane separation of a CO2/N2/CH4 mixture.

Cited by 109 publications

References 36 publications

Direct Simulation of Ternary Mixture Separation in a ZIF‐8 Membrane at Molecular Scale

Direct Simulation of Ternary Mixture Separation in a ZIF‐8 Membrane at Molecular Scale

Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing

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

Contact Info

Product

Resources

About