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Machine learning aided investigation on the structure-performance correlation of MOF for membrane-based He/H_(2)separation

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Green Chemical Engineering 2024年第4期5卷 526-532页

作者： Shitong Zhang Yanjing He Zhengqing Zhang chongli zhong State Key Laboratory of Separation Membranes and Membrane Processes Tiangong UniversityTianjin300387China School of Chemical Engineering and Technology Tiangong UniversityTianjin300387China School of Textile Science and Engineering Tiangong UniversityTianjin300387China

The separation of He/H_(2)using membrane technology has gained significant interest in the field of He extraction from natural *** of the greatest challenges associated with this process is the extremely close kinetic diameters of the two gas molecules,resulting in low membrane *** this study,we investigated the structure-performance relationship of metal-organic framework(MOF)membranes for He/H_(2)separation through molecular simulations and machine learning *** conducting molecular simulations,we identified the potential MOF membranes with high separation performance from the Computation-Ready Experimental(Co RE)MOF database,and the diffusion-dominated mechanism was further ***,random forest(RF)-based machine learning models were established to identify the crucial factors influencing the He/H_(2)separation performance of MOF *** pore limiting diameter(PLD)and void fraction(φ),are revealed as the most important physical features for determining the membrane selectivity and He permeability,***,density functional theory(DFT)calculations were carried out to validate the molecular simulation results and suggested that the electronegative atoms on the pore surfaces can enhance the diffusion-based separation of He/H_(2),which is critical for improving the membrane selectivities of He/H_(2).This study offers useful insights for designing and developing novel MOF membranes for the separation of He/H_(2)at the molecular level.

关键词： He/H_(2) Membrane separation Molecular simulation Machine learning DFT calculation

High-throughput computational screening of Cu-MOFs with open metal sites for efficient C_2H_2/C_2H_4 separation

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Green Energy & Environment 2020年第3期5卷 333-340页

作者： Lei Liu Lei Wang Dahuan Liu Qingyuan Yang chongli zhong State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing 100029China Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical TechnologyBeijing 100029China State Key Laboratory of Separation Membranes and Membrane Processes TianGong UniversityTianjin 300387China

Cost effective separation of acetylene(C_2H_2)and ethylene(C_2H_4)is of key importance to obtain essential chemical raw materials for polymer *** to the low compression limit of C_2H_2,there is an urgent demand to develop suitable materials for efficiently separating the two gases under ambient *** this paper,we provided a high-throughput screening strategy to study porous metal-organic frameworks(MOFs)containing open metal sites(OMS)for C_2H_2/C_2H_4 separation,followed by a rational design of novel MOFs in-silico.A set of accurate force fields was established from ab initio calculations to describe the critical role of OMS towards guest *** a large-scale computational screening of 916 experimental Cu-paddlewheel-based MOFs,three materials were identified with excellent separation *** structure-performance relationships revealed that the optimal materials should have the largest cavity diameter around 5-10?and pore volume in-between 0.3-1.0 cm^3 g^(-1).Based on the systematic screening study result,three novel MOFs were further designed with the incorporation of fluorine functional *** results showed that Cu-OMS and the-F group on the aromatic rings close to Cu sites could generate a synergistic effect on the preferential adsorption of C_2H_2 over C_2H_4,leading to a remarkable improvement of C_2H_2 separation performance of the *** findings could provide insight for future experimental design and synthesis of high-performance nanostructured materials for C_2H_2/C_2H_4 separation.

关键词： Acetylene and ethylene Metal-organic frameworks Open metal sites Large-scale computation Materials design

Large-scale simulations of CO_(2) diffusion in metal-organic frameworks with open Cu sites

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Chinese Journal of Chemical Engineering 2022年第2期35卷 1-9页

作者： Tongan Yan Minman Tong Qingyuan Yang Dahuan Liu Yandong Guo chongli zhong State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing 100029China School of Chemistry and Materials Science Jiangsu Normal UniversityXuzhou 221116China College of Mathematics Science Bohai UniversityJinzhou 121013China State Key Laboratory of Separation Membranes and Membrane Processes Tiangong UniversityTianjin 300387China

Understanding CO_(2) diffusion behavior in functional nanoporous materials is beneficial for improving the CO_(2) adsorption,separation,and conversion ***,it is a great challenge for studying the diffusion process in ***,CO_(2) diffusion in 962 metal–organic frameworks(MOFs)with open Cu sites was systematically investigated by theoretical methods in the combination of molecular dynamic simulations and density functional theory(DFT)calculations.A specific force field was derived from DFT-D2 method combined with Grimme’s dispersion-corrected(D2)density functional to well describe the interaction energies between Cu and CO_(2).It is observed that the suitable topology is conductive to CO_(2) diffusion,and 2D-MOFs are more flexible in tuning and balancing the CO_(2) adsorption and diffusion behaviors than *** addition,analysis of diffusive trajectories and the residence times on different positions indicate that CO_(2) diffusion is mainly along with the frameworks in these MOFs,jumping from one strong adsorption site to *** is also influenced by the electrostatic interaction of the ***,the obtained information may provide useful guidance for the rational design and synthesis of MOFs with enhanced CO_(2) diffusion performance for specific applications.

关键词： Metal-organic frameworks Open Cusites Molecular simulations Carbon dioxide Diffusion

Water boosted CO_(2)/C_(2)H_(2)separation in L-arginine functionalized metal–organic framework

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Nano Research 2023年第5期16卷 6113-6119页

作者： Hejin Zhu Wenjuan Xue Hongliang Huang Lvyun Chen Haoyu Liu chongli zhong State Key Laboratory of Separation Membranes and Membrane Processes Tiangong UniversityTianjin 300387China Country School of Chemistry and Chemical Engineering Tiangong UniversityTianjin 300387China School of Material Science and Engineering Tiangong UniversityTianjin 300387China

The separation of CO_(2)/C_(2)H_(2)mixture by CO_(2)-selective sorbents is an energy-efficient C_(2)H_(2)purification technique,but is strategically challenging due to their similar molecular size and physicochemical ***,water is inevitable in CO_(2)/C_(2)H_(2)mixture and it is usually a significant barrier because of its competitive adsorption with CO_(2).To address this challenge,herein,we report the first example of metal–organic framework(MOF)that exhibits water-boosted CO_(2)adsorption and CO_(2)/C_(2)H_(2)separation by anchoring L-arginine(ARG)on the Zr6 cluster of *** CO_(2)affinity and capacity in the resulting MOF-808-ARG are markedly facilitated by the presence of water,while the C_(2)H_(2)adsorption is significantly ***,CO_(2)adsorption capacities in adsorption isotherm and breakthrough measurement are increased to 143%and 184%,*** addition,the wet MOF-808-ARG exhibits the record CO_(2)/C_(2)H_(2)selectivity of 1,180 under zero *** experiments reveal that CO_(2)/C_(2)H_(2)mixture can be completely separated and the result of mass spectrometry indicates that the C_(2)H_(2)purity in the outlet is up to 99.9%.In situ infrared(IR)results and density functional theory(DFT)calculations reveal the water-promoted CO_(2)adsorption mechanism that the formation of bicarbonate products in the presence of water is thermodynamically and kinetically more favorable than that without ***,MOF-808-ARG also possesses excellent water stability and excellent regeneration of CO_(2)*** work provides a new paradigm by transforming the negative effects of water into positive ones for CO_(2)/C_(2)H_(2)separation.

关键词： metal–organic frameworks L-arginine moisture acetylene(C_(2)H_(2))purification CO_(2)adsorption

High-throughput computational screening and design of nanoporous materials for methane storage and carbon dioxide capture

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Green Energy & Environment 2018年第2期3卷 107-119页

作者： Minman Tong Youshi Lan Qingyuan Yang chongli zhong School of Chemistry and Materials Science Jiangsu Normal University Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical Technology State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical Technology

The globally increasing concentrations of greenhouse gases in atmosphere after combustion of coal-or petroleum-based fuels give rise to tremendous interest in searching for porous materials to efficiently capture carbon dioxide(CO_2) and store methane(CH4), where the latter is a kind of clean energy source with abundant reserves and lower CO_2 emission. Hundreds of thousands of porous materials can be enrolled on the candidate list, but how to quickly identify the really promising ones, or even evolve materials(namely, rational design high-performing candidates) based on the large database of present porous materials? In this context, high-throughput computational techniques, which have emerged in the past few years as powerful tools, make the targets of fast evaluation of adsorbents and evolving materials for CO_2 capture and CH_4 storage feasible. This review provides an overview of the recent computational efforts on such related topics and discusses the further development in this field.

关键词： High-throughput computation Screening and design Nanoporous materials CO2 capture CH4 storage

Pore engineering of ZIF-8 with ionic liquids for membrane-based CO_(2)separation:bearing functional group effect

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Green Chemical Engineering 2021年第1期2卷 104-110页

作者： Zhengqing Zhang Xuemeng Jia Yuxiu Sun Xiangyu Guo Hongliang Huang chongli zhong State Key Laboratory of Separation Membranes and Membrane Processes and School of Chemistry and Chemical Engineering Tiangong UniversityTianjin300387China

CO_(2)separation performance of polymer membranes can be significantly enhanced by selecting porous fillers with high CO_(2)*** liquids incorporation has been recognized as an effective strategy for improving the separation ability of pristine porous ***,the influence of the specific functional groups of ILs in IL@MOF composites on separation performance of MMMs still remains ***,we designed three microenvironment-tuned IL@ZIF-8 composites in which the three ILs contain different functional groups(-CH3,–SO3H,and–NH2).Molecular simulation results showed that the NH2-IL@ZIF-8 has a commendable CO_(2)adsorption capacity and CO_(2)/CH4 adsorptive selectivity,and the results were well confirmed by the following experimental *** importantly,the prepared NH2-IL@ZIF-8 based MMMs also exhibit superior CO_(2)separation performance among the three IL@ZIF-8 based MMMs owning to its high CO_(2)***,this work can provide guidance for designing IL@MOF composites for MMMs fabrication towards gas separation,and the research mode combining molecular simulation prediction and experimental verification can afford valuable reference for material development in membrane separation field.

关键词： Molecular simulation Gas separation Ionic liquids ZIF-8 Mixed-matrix membranes(MMMs)

Metal confined in metal-organic framework-based mixed matrix membranes for efficient butadiene recognition separation

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Aggregate 2023年第5期4卷 174-181页

作者： Xixi Cen Yuxiu Sun Caijiao Yu Zhihua Qiao chongli zhong State Key Laboratory of Separation Membranes and Membrane Processes Tiangong UniversityTianjinChina School of Textile Science and Engineering Tiangong UniversityTianjinChina School of Chemical Engineering and Technology Tiangong UniversityTianjinChina

The efficient separation of butadiene(1,3-C_(4)H_(6))from C_(4)hydrocarbons is a critical step in petrochemical ***,the traditional cryogenic distillation suffers from energy-intensity and serious environmental stress,necessitating the development of alternative technologies for efficient 1,3-C_(4)H_(6)***,a 1,3-C_(4)H_(6)recognition mixed matrix membrane is reported via incorporating metal copper encapsulated a metal-organic framework(CuBTC@Cu)into elastic poly(dimethylsiloxane)(PDMS).The resulting CuBTC@Cu/PDMS membrane can efficient separate 1,3-C_(4)H_(6)from various C_(4)hydrocarbons including 1,3-C_(4)H_(6)/n-C_(4)H_(8),1,3-C_(4)H_(6)/iso-C_(4)H_(8),1,3-C_(4)H_(6)/n-C_(4)H_(10)and 1,3-C_(4)H_(6)/iso-C_(4)H_(10),yielding superior selectivity of 5.11,6.35,4.78,and 10.30,respectively,with 1,3-C_(4)H_(6)permeability of 53240 ***,the appropriateπ-complexation interaction between butadiene molecules and CuBTC@Cu as well as suitable transmission channel size enable the membrane only permeable to 1,3-C_(4)H_(6)and block the permeation of other C_(4)hydrocarbons,showing a unique 1,3-C_(4)H_(6)recognition behavior in membrane *** concept of affinity-relying separation combining molecular sieving would open a new direction for designing gas membranes for efficient light hydrocarbon separations.

关键词： butadiene C4 hydrocarbons metal copper metal-organic framework mixed matrix membrane

Nitrogen-rich porphyrinic metal-organic frameworks synthesized by postsynthetic metathesis: from inert material to active catalyst

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Science China Chemistry 2016年第8期59卷 975-979页

作者： Dahuan Liu Xuan Wang Ying-Pin Chen Shuai Yuan chongli zhong Hong-Cai Zhou Department of Chemistry Texas A&M University College Station Texas 77843-3255 USA State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical Technology Beijing 100029 China Department of Material Science and Engineering Texas A&M University College Station Texas 77842 USA

With the aid of a postsynthetic metathesis method, an inert nitrogen-rich porphyrinic metal-organic framework can exhibit a high catalytic activity in one-pot deacetalization-Knoevenagel condensation reaction.

关键词： metal-organic frameworks porous coordination network post-synthetic metathesis catalysis tetrazolate

Predicting of Covalent Organic Frameworks for Membrane-based Isobutene/1,3-Butadiene Separation:Combining Molecular Simulation and Machine Learning

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Chemical Research in Chinese Universities 2022年第2期38卷 421-427页

作者： CAO Xiaohao HE Yanjing ZHANG Zhengqing SUN Yuxiu HAN Qi GUO Yandong zhong chongli State Key Laboratory of Separation Membranes and Membrane Processes Tiangong UniversityTianjin 300387P.R.China School of Material Science and Engineering Tiangong UniversityTianjin 300387P.R.China School of Textile Science and Engineering Tiangong UniversityTianjin 300387P.R.China School of Chemical Engineering and Technology Tiangong UniversityTianjin 300387P.R.China College of Mathematics Science Bohai UniversityJinzhou 121013P.R.China

Efficient separation of C4 olefins is of critical importance and a challenging task in petrochemical industry. Covalent organic frameworks(COFs) could be used as promising candidates for membrane-based isobutene/1,3-butadiene(i-C4H8/C4H6) separation. Owing to large amounts of COFs appearing, however, the rapid prediction of optimal COFs is imperative before experimental efforts. In this work, we combine molecular simulation and machine learning to study COF membranes for efficient isolation of i-C4H8 over C4H6. Using molecular simulation, four potential COF membranes, which possess both high membrane performance score (MPS) value and moderate membrane selectivity were screened out and the mechanism of membrane separation further revealed is an adsorption dominated process. Further, random forest(RF) model with high prediction accuracy(R2>0.84) was obtained and used for elucidating key factors in controlling the membrane selectivity and i-C4H8 permeability. Ultimately, the optimal COF features were obtained through structure-performance relationship study. Our results may trigger experimental efforts to accelerate the design of novel COFs with better i-C4H8/C4H6separation performance.

关键词： Covalent organic framework Isobutene/1 3-butadiene separation Molecular simulation Machine learning