Research Progress of Computation and Simulation Application in the Study of Adsorption Mechanism and Design of Metal-Organic Frameworks Materials

doi:10.19894/j.issn.1000-0518.230174

Chinese Journal of Applied Chemistry ›› 2023, Vol. 40 ›› Issue (12): 1643-1661.DOI: 10.19894/j.issn.1000-0518.230174

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Research Progress of Computation and Simulation Application in the Study of Adsorption Mechanism and Design of Metal-Organic Frameworks Materials

Lei HUANG¹^,³, Qian-Wen YANG¹^,³, Jing-Ling ZHANG¹^,³, Fei XU¹^,³, Tai YE¹^,³, Xing-Fa REN²^,³, Xiu-Xiu WU¹^,³()

^1.School of Health Science and Engineering，University of Shanghai for Science and Technology，Shanghai 200093，China
^2.Welch Materials，Inc，Shanghai 201203，China
^3.Shanghai Engineering Research Center of Food Rapid Detection，Shanghai 200093，China

Received:2023-06-12 Accepted:2023-11-06 Published:2023-12-01 Online:2024-01-03
Contact: Xiu-Xiu WU
About author:xiuxiuwu@usst.edu.cn
Supported by:
the Program of Shanghai Academic/Technology Research Leader(22XD1434700);the National Natural Science Foundation of China(32302219)

Abstract

Abstract:

Metal-organic frameworks （MOFs） materials have gained a lot of attention because of their good stability， excellent adsorption properties and designability. In the last decade， the research about MOFs materials has developed rapidly. As an important research tool， theoretical computation and simulation have played an irreplaceable role in the study of adsorption mechanism and high-throughput screening of MOFs materials and other work studies. This work summarizes the computation and simulation methods including quantum mechanical calculations， molecular mechanics simulation， mesoscopic simulation， finite element simulation and machine learning， summarizes the different levels of computation and simulation methods used to solve the main scientific problems in the research of MOFs materials， and highlights the progress of the application of these methods in several typical research areas， such as the adsorption separation and storage of gases， adsorption separation and extraction of organic compounds in solution， catalytic reaction and drug loading. Finally， the prospect and development of computation and simulation for the study of MOFs materials are proposed.

Key words: Computation and simulation, Metal-organic frameworks, Mechanism

CLC Number:

O641.3

Lei HUANG, Qian-Wen YANG, Jing-Ling ZHANG, Fei XU, Tai YE, Xing-Fa REN, Xiu-Xiu WU. Research Progress of Computation and Simulation Application in the Study of Adsorption Mechanism and Design of Metal-Organic Frameworks Materials[J]. Chinese Journal of Applied Chemistry, 2023, 40(12): 1643-1661.

Figures/Tables 8

Fig.1 Computation and simulation methods applied in the study of MOFs materials

Fig.2 （A） Adsorption structures of C2H6 and C2H4 under the M2 model［59］；（B） Molecular view of H2 molecules adsorbed in the NU-111 cell［61］；（C） Adsorption model of NO2 and H2O mixture in UiO-66-CatM（?Ⅱ?） and GCMG simulation of NO2 adsorbed in UiO-66-CatFe（?Ⅱ?） at 0.1 and 1.0 bar snapshot［62］

Fig.3 （A） Analysis of the adsorption mechanism of BDC and TCEP by ESP distribution， IRI contour surface plot and RDG scatter plot［70］；（B） Schematic diagram of TPA molecules adsorbed by MIL-53（V）［72］

Fig.4 （A） Calculated free energy diagrams of CO2 reduction reactions of monolayer MOF-1 and bilayer MOF-2， charge density of CO2 and intermediates， and DFT simulation process of CO2 to CO conversion （with bilayer MOF-2 as an example）［75］；（B） Calculation of six DECP adsorption sites on ZZU-282 and free energy diagrams of the DECP hydrolysis pathway catalyzed by ZZU-282［76］

Fig.5 Schematic of the simulated system for ZIF-67 desalinated seawater and snapshots of the ZIF-67 CDI system with NaCl and CrCl6 salts at the end of the simulation［80］：（a） without and （b） with external electric field

Fig.6 （A） Snapshots of amlodipine in three MOFs at different uptakes， IRMOF-74-Ⅲ：（a） 61 mg/g，（b） 195 mg/g and （c） 390 mg/g； IRMOF-3：（d） 189 mg/g，（e） 315 mg/g and （f） 629 mg/g； CDMOF-1：（g） 24 mg/g，（h） 61 mg/g and （i） 122 mg/g［86］；（B） Simulated view of MOF cells loaded with 32% （mass percent） GEM［87］

Fig.7 （a） Sensing performance of the cZIF-67@Cu-CAT based pressure sensor；（b） Repeated sensing response to different pressures under loading and unloading；（c） Sensing sensitivity of the pressure sensor in the range of 0.5~70 kPa；（d） Response/recovery time of the pressure sensor；（e， f） Schematic diagram of the pressure sensing mechanism with electronic transmission；（g， h） Pressure sensor receiving pressure： change in displacement and change in strain［91］

Fig.8 （A） High-throughput screening strategy for metal-organic backbones for hydrogen purification［98］；（B） MOF synthesis prediction implemented by machine learning models trained on the SynMOF-A database［100］；（C） Comparison of traditional experimental methods and machine learning strategies in predicting the structure of MOFs［100］

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Research Progress of Computation and Simulation Application in the Study of Adsorption Mechanism and Design of Metal-Organic Frameworks Materials

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