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三角形MOF孔道中CO_(2)捕获分离:孔径尺寸和官能团数量的影响

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化工新型材料 2024年第S1期52卷 223-228,235页

作者：赵杰刘森殷齐康韦俊镪鲁效庆王兆杰国家管网集团公司西部管道公司乌鲁木齐830000 中国石油大学(华东)材料科学与工程学院青岛266580

日益增加的化石燃料消耗造成了大量CO_(2)排放,给我们的生活环境带来严重威胁,碳捕获、利用和封存(CCUS)技术应运而生。该技术的核心问题是CO_(2)捕获材料的设计与开发。设计了一系列具有不同孔径尺寸和—NO_(2)官能团数量的三角形MOF结... 详细信息

日益增加的化石燃料消耗造成了大量CO_(2)排放,给我们的生活环境带来严重威胁,碳捕获、利用和封存(CCUS)技术应运而生。该技术的核心问题是CO_(2)捕获材料的设计与开发。设计了一系列具有不同孔径尺寸和—NO_(2)官能团数量的三角形MOF结构,并利用gcmc模拟研究了在298K和0.1~1.0bar条件下该系列MOF对CO_(2)的吸附分离性能。结果表明:随着孔径尺寸的增加,CO_(2)吸附量从S-1结构的0.39mmol/g增加到M-1结构的3.26mmol/g,随着孔径尺寸的持续增加,降低到L-1结构的1.71mmol/g。而官能团数量的增加则分别将S-1、M-1和L-1的CO_(2)吸附量提升到了S-2、M-2和L-2的1.03mmol/g、3.87mmol/g和2.78mmol/g。等温吸附热和CO_(2)相对于N_(2)/CH_(4)的选择性也呈现出类似的变化规律,范德华和库仑相互作用分析进一步阐明了不同结构间CO_(2)的吸附分离性能差异的本质原因。可为CO_(2)捕获材料的设计和开发提供重要指导。

关键词： MOF CO_(2)捕获分离 DFT gcmc

DUT-4选择性吸附SO_(2)/CO_(2)混合气体中SO_(2)的理论研究

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辽宁化工 2024年第5期53卷 691-696页

作者：黄啸翔倪超煤炭加工与高效洁净利用教育部重点实验室江苏徐州221116 中国矿业大学化工学院江苏徐州221116

金属有机骨架(MOFs)作为吸附剂选择性捕获SO_(2)是一种有前景的烟气脱硫技术。采用密度泛函理论(DFT)计算和巨正则蒙特卡罗(gcmc)模拟,研究铝基MOFs材料DUT-4对纯SO_(2)和CO_(2)的吸附机理,并探究其对SO_(2)/CO_(2)混合气体的吸附选择... 详细信息

金属有机骨架(MOFs)作为吸附剂选择性捕获SO_(2)是一种有前景的烟气脱硫技术。采用密度泛函理论(DFT)计算和巨正则蒙特卡罗(gcmc)模拟,研究铝基MOFs材料DUT-4对纯SO_(2)和CO_(2)的吸附机理,并探究其对SO_(2)/CO_(2)混合气体的吸附选择性。结果表明:由于金属中心的高静电势梯度和羟基中Hμ-oh与气体分子间的氢键作用,使得DUT-4吸附剂中SO_(2)与CO_(2)主要吸附在靠近金属中心的位置。低温、高压、高SO_(2)比例均会提高DUT-4对烟气中SO_(2)的吸附选择性。

关键词： DFT gcmc 金属有机框架 SO(2)/CO(2) 选择性吸附

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Molecular Simulation of Methane Adsorption in Different Micro Porous Activated Carbons at Different Temperatures

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Journal of Wuhan University of Technology(Materials Science) 2023年第1期38卷 1-11页

作者： Rugarabamu John Rwiza 赵东风 SONG Kunli LI Shi College of Chemical Engineering China University of Petroleum(East China)Qingdao 266580China College of Earth Sciences and Engineering The University of DodomaDodomaTanzania

We employed the previously developed micro porous activated carbon models of different pore sizes ranges of 9-11?,10-12?,and 13-16?that were constructed by molecular simulation method based on a random packing of platelets of carbon sheets,functionalized with oxygen containing groups,to study the adsorption behavior of methane molecules.In studying methane adsorption behavior,we used Grand Canonical Monte Carlo and Molecular Dynamics methods at different temperatures of 273.15,298.15 and303.15 K.Adsorption isotherms,isosteric heats of adsorption,adsorption energy distributions and porosity changes of the models during adsorption process were analyzed and discussed.Furthermore,radial distribution Functions,relative distribution and diffusion coefficients of methane molecules in activated carbon models at different temperatures were studied.After the analysis,the main results indicated that large micro pores activated carbons were favorable for storing methane at lower temperatures and small micro pores were the most favorable for adsorbing methane molecules at higher temperatures.Interestingly,the developed model structures showed high capacities to store methane molecule at ambient temperatures and low pressure.

关键词： Molecular simulation activated carbon methane adsorption MD gcmc

Effect of pore size on CH4/N2 separation using activated carbon

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Chinese Journal of Chemical Engineering 2020年第4期28卷 1062-1068页

作者： Gaofei Chen Yaxiong An Yuanhui Shen Yayan Wang Zhongli Tang Bo Lu Donghui Zhang Key Laboratory of Cryogenics Technical Institute of Physics and ChemistryChinese Academy of SciencesBeijing 100190China The Research Center of Chemical Engineering School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China State Key Laboratory of Coal and CBM Co-mining Jincheng 048000China

In this paper,a model of activated carbon was established by molecular simulation and the separation performance of N2 and CH4 on activated carbon was studied.In order to evaluate the adsorption selectivity and diffusion selectivity of N2 and CH4,Grand Canonical Monte Carlo and molecular dynamic methods were used to obtain equilibrium adsorption isotherms and mean square displacements of N2 and CH4 on activated carbon with different pore sizes.Research results showed that the difference in adsorption isosteric heat of N2 and CH4 at the pore size of 0.46 nm is the largest,which is 5.759 and 7.03 kcal·mol^-1(1 cal=4.184 J),respectively.Activated carbon with pore size of 0.46 nm has the best N2 and CH4 adsorption selectivity,while its diffusion selectivity is not obvious.

关键词： Activated carbon Coalbed methane gcmc MD Molecular simulation

Investigation on the mechanism of adsorption and desorption behavior in cerium ions modified Y-type zeolite and improved hydrocarbons conversion

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Journal of Rare Earths 2016年第12期34卷 1221-1227页

作者：张乐李强秦玉才张晓彤高雄厚宋丽娟 College of Chemical Engineering China University of Petroleum(East China)Qingdao 266580China Liaoning Key Laboratory of Petrochemical Catalytic Science and Technology Liaoning Shihua UniversityFushun 113001China Research Institute of Petroleum and Petrochemical Petro China Company Limited Beijing 100083China

Different types of Y zeolites（HY, USY and Na Y） containing various amounts of cerium（Ce） were prepared with the method of liquid ion exchange and characterized by X-ray diffraction（XRD）, intelligent gravimetric analyzer（IGA）, and a molecular simulation technology（grand canonical Monte Carlo simulation, gcmc）. A novel calculation method of desorption index（DI） was proposed and the influence of cerium cationic species on the processes of adsorption-desorption of hydrocarbon molecules（n-octane） on the cerium modified Y zeolites（Ce Y） was studied. The results indicated that Ce ion species played a key role in reducing desorption activation energy of n-octane on Y type zeolites, leading to an improvement of the desorption ability of the Ce Y and the regulation of the adsorption state of n-octane from aggregation to decentralization. These findings are essential factors for enhancing the product selectivity of light hydrocarbon component and the catalytic activity of rare earth modified Y zeolites（REY） catalysts in fluid catalytic cracking（FCC） process.

关键词： catalysis Y zeolite adsorption model gcmc rare earth ion species

All-silica zeolites screening for capture of toxic gases from molecular simulation

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Chinese Journal of Chemical Engineering 2019年第1期27卷 174-181页

作者： Zhiguo Yan Sai Tang Xumiao Zhou Li Yang Xingqing Xiao Houyang Chen Yuanhang Qin Wei Sun Key Laboratory of Green Chemical Process of Ministry of Education Key Laboratory of Novel Reactor and Green Chemical Technology of Hubei ProvinceSchool of Chemical Engineering and PharmacyWuhan Institute of Technology Department of Chemical and Biomolecular Engineering North Carolina State University Department of Chemical and Biological Engineering State University of New York at Buffalo

The exhaust gases, including SO_2,NH_3, H_2S, NO_2, NO, and CO, are principal air pollutants due to their severe harms to the ecological environment.Zeolites have been considered as good absorbent candidates to capture the six exhaust gases.In this work, we performed grand canonical ensemble Monte Carlo(gcmc) simulations to examine the capability of 95 kinds of all-silica zeolites in the removal of the six toxic gases, and to predict the adsorption isotherms of the six gases on all the zeolites.The simulation results showed that, H_2S, NO, NO_2, CO and NH_3 are well-captured by zeolite structures with accessible surface area of 1600–1800 m^2·g^(-1) and pore diameter of 0.6–0.7 nm, such as AFY and PAU, while SO_2 is well-adsorbed by zeolites containing larger accessible surface area(1700–2700 m^2·g^(-1)) and pore diameter(0.7–1.4 nm) at room temperature and an atmospheric pressure.However, at saturated adsorption, zeolites RWY, IRR, JSR, TSC, and ITT are found to exhibit better abilities to capture these gases.Our study provides useful computational insights in choosing and designing zeolite structures with high performance to remove toxic gases for air purification, thereby facilitating the development and application of exhaust gas-processing technology in green industry.

关键词： All-silica zeolites Toxic gases Adsorption isotherm gcmc simulation

Effects of functional groups for CO_(2) capture using metal organic frameworks

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Frontiers of Chemical Science and Engineering 2021年第2期15卷 437-449页

作者： Chenkai Gu Yang Liu Weizhou Wang Jing Liu Jianbo Hu State Key Laboratory of Coal Combustion School of Energy and Power EngineeringHuazhong University of Science and TechnologyWuhan 430074China School of Chemical and Biomolecular Engineering Georgia Institute of TechnologyAtlantaGA 30332-0100USA Henan Key Laboratory of Function-Oriented Porous Materials College of Chemistry and Chemical EngineeringLuoyang Normal UniversityLuoyang 471934China

Metal organic frameworks(MOFs)are promising adsorbents for CO_(2)capture.Functional groups on organic linkers of MOFs play important roles in improving the CO_(2) capture ability by enhancing the CO_(2) sorption affinity.In this work,the functionalization effects on CO_(2) adsorption were systematically investigated by rationally incorporating various functional groups including–SO3H,–COOH,–NH_(2),–OH,–CN,–CH_(3) and–F into a MOF-177 template using computational methods.Asymmetries of electron density on the functionalized linkers were intensified,introducing significant enhancements of the CO_(2) adsorption ability of the modified MOF-177.In addition,three kinds of molecular interactions between CO_(2) and functional groups were analyzed and summarized in this work.Especially,our results reveal that–SO_(3)H is the best-performing functional group for CO_(2) capture in MOFs,better than the widely used–NH_(2) or–F groups.The current study provides a novel route for future MOF modification toward CO_(2) capture.

关键词： metal-organic frameworks functional groups CO_(2)capture gcmc DFT

Adsorption and separation of methane/hydrogen in octaphenylsilsesquioxane based covalently-linked organic-inorganic hybrid framework

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Frontiers of physics 2012年第4期7卷 453-460页

作者： Xiao-Dong Li Hong Zhang Yong-Jian Tang Chao-Yang Wang College of Physical Science and Technology Sichuan UniversityChengdu 610065China Research Center of Laser Fusion China Academy of Engineering PhysicsMianyang 621900China

The adsorption and separation of CH4/H2 in two covalently-linked organic-inorganic hybrid frame- works polyoctaphenylsilsesquioxane （JUC-Z1） were computationally studied using the Grand Canon- ical Monte Carlo （gcmc） simulations. The results show that JUC-Z1 with Linde type A （LTA） and polycubane （zeolite code ACO） net topologies can adsorb up to 20.32, 18.57 mmol/g of CH4 and 19.04, 17.89 mmol/g of H2 at 298 K and 10 MPa, respectively. For the adsorption of binary mixture, the selectivity of CH4 over H2 in LTA-JUC-Zl decrease gradually with the increase of the pressure or the CH4 mole fraction of the mixture. As to ACO-JUC-Z1, the selectivity first increases at low pressure or CH4 mole fraction, and then begins to decrease with the further increase of the corresponding amount. Anyhow, the two materials both exhibit excellent adsorption and separation capacities of CH4/H2.

关键词： adsorption and separation selectivity gcmc octaphenylsilsesquioxane

Adsorption behavior of CO_(2) in magnesite micro-pores at high temperature and pressure

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Geoscience Frontiers 2021年第2期12卷 991-999页

作者： Longxing Yang Lei Liu Hong Liu Li Yi Xiaoyu Gu Haibo Liu Hanyu Wang United Laboratory of High-Pressure Physics and Earthquake Science Key Laboratory of Earthquake PredictionInstitute of Earthquake ForecastingCEABeijing100036China

The fluid inclusions in mantle rocks and melt indicated that a large amount of CO_(2)fluid exists in the deep earth,which is of great significance for understanding the deep carbon cycle and the composition of mantle.However,it was also suggested that carbonate minerals were likely to be the main host of mantle carbon.At the same time,the distribution and behavior of carbon in the mantle still remain a puzzle.In this paper,the adsorption behavior and occurrence characteristics of supercritical CO_(2)in magnesite(MgCO3)pores were studied by the Grand Canonical Monte Carlo method(gcmc)under the different conditions of CO_(2)pressures(0–100 MPa),temperatures(350–1500 K)and the pore sizes(7.5–30Å).The simulated results showed that the adsorption of CO_(2)in magnesite was a physical adsorption,which was mainly controlled by the intermolecular force.The gas adsorption became more stable when the adsorption site shifted from the high energy site to the low energy site with increasing pressure(P)and decreasing temperature(T)and pore size.At the same time,the variations of excess adsorption amounts of CO_(2)in the pores of magnesite(Nexcess)under the different conditions were quantitatively calculated.It was found that the Nexcess decreased with increasing T,but increased with increasing P and pore size.The results favor understanding the CO_(2)migration,seismic precursor observations,and heat transfer process in the deep earth.

关键词： CO_(2) Magnesite Adsorption Nexcess gcmc Carbon cycle