Mg-MOF-74对CO2/CH4吸附分离的分子动力学模拟及气体吸附性能研究

doi:10.3976/j.issn.1002-4026.2023.03.015

Abstract

Abstract:

Natural gas is an environmentally friendly energy source that can be used in various chemical raw materials. However, the presence of CO₂ in natural gas has a significant impact on the heat value and transportation performance of natural gas. Therefore, effective CO₂ removal from natural gas is critical. In this study, Mg-MOF-74 was selected as an adsorbent and its effect on CO₂/CH₄ adsorption and separation performance was investigated using a molecular dynamics simulation method. Based on the simulation results, at certain pressure and temperature settings, CO₂ is more likely to bind to the metal sites of Mg-MOF-74 than CH₄. Moreover, Mg-MOF-74 exhibits a stronger interaction force with CO₂ gas, indicating a higher capacity for CO₂ adsorption. To verify the accuracy of the simulation results, Mg-MOF-74 was prepared and its CO₂/CH₄ adsorption performance was tested.The experiment results is consistent with the simulation,that proved Mg-MOF-74 is more attractive to CO₂.

Key words: metal-organic frameworks, gas adsorption and desorption, molecular dynamics simulation, simulation, materials chemistry

CLC Number:

TB34

XIE Yi, ZHANG Jing, SUN Jinqiang, LIU Xiaochan, YI Xibin, SUN Yongxing. Molecular dynamics simulation and gas adsorption properties of CO₂/CH₄adsorbed using Mg-MOF-74[J].Shandong Science, 2023, 36(3): 123-134.

Figures/Tables 17

Table 1

Table 2

Fig.1

Table 3

Table 4

Table 5

Fig.2

Fig.3

Fig.4

Fig.5

Fig.6

Fig.7

Fig.8

Fig.9

Fig.10

Table 6

Fig.11

References 16

[1]	朱敏. MOF-74在天然气净化脱CO₂中的分子模拟与实验研究[D]. 青岛: 中国石油大学(华东), 2019.
[2]	刘梅, 戴涛涛. 我国天然气资源现状与发展前景初探[J]. 石化技术, 2020, 27(9): 52-53.
[3]	姜德金. 天然气脱除CO₂方法的比较[J]. 化学工程与装备, 2022(2): 49-50. DOI: 10.19566/j.cnki.cn35-1285/tq.2022.02.023. doi: 10.19566/j.cnki.cn35-1285/tq.2022.02.023
[4]	刘增欣, 王依军, 郝春莲, 等. Zn/Cu单晶转换MOF材料的CO₂/CH₄分离性能研究[J]. 化工学报, 2021, 72(S1): 546-553. DOI: 10.11949/0438-1157.20200287. doi: 10.11949/0438-1157.20200287
[5]	CHEN M, WANG Z W. A microporous calcium-based MOF for separation of CH₄ from C₂ hydrocarbons and CO₂[J]. Polyhedron, 2021, 208: 115438. DOI: 10.1016/j.poly.2021.115438. doi: 10.1016/j.poly.2021.115438
[6]	BERNARD F H, RICHARD R, DAMIAN A S. Ein unendlich ausgedehntes 3D-Netzwerk mit α-Polonium-artiger Struktur aus einem Liganden mit sechs Imidazolresten und oktaedrisch koordinierten Metallionen[J]. Angewandte Chemie, 1997, 24(109):2861-2863. DOI: 10.1002/ange.19971092408. doi: 10.1002/ange.19971092408
[7]	KAMONTHIP S, KANJANA M, PENWISA P, et al. Preparation of Cu-BTC/PVA Fibers with Antibacterial Applications[J]. Fibers and Polymers, 2018, 19: 1373-1378. DOI: 10.1007/s12221-018-8072-8. doi: 10.1007/s12221-018-8072-8
[8]	GAO Z Y, LIANG L, ZHANG X, et al. Facile one-pot synthesis of Zn/Mg-MOF-74 with unsaturated coordination metal centers for efficient CO₂ adsorption and conversion to cyclic carbonates[J]. ACS Applied Materials & Interfaces, 2021, 13(51): 61334-61345. DOI: 10.1021/acsami.1c20878. doi: 10.1021/acsami.1c20878
[9]	ROWSELL J L C, MILLWARD A R, PARK K S, et al. Hydrogen sorption in functionalized metal-organic frameworks[J]. Journal of the American Chemical Society, 2004, 126(18): 5666-5667. DOI: 10.1021/ja049408c. doi: 10.1021/ja049408c pmid: 15125649
[10]	WONG-FOY A G, MATZGER A J, YAGHI O M. Exceptional H₂ saturation uptake in microporous metal-organic frameworks[J]. Journal of the American Chemical Society, 2006, 128(11): 3494-3495. DOI: 10.1021/ja058213h. doi: 10.1021/ja058213h
[11]	汤洋. Co-MOF-74的合成及其CO₂气体吸附分离的模拟研究[D]. 哈尔滨: 哈尔滨工业大学, 2015.
[12]	王毅, 熊启钊, 陈杨, 等. 锆基金属有机骨架材料用于氨吸附性能的研究[J]. 化工学报, 2022, 73(4): 1772-1780. DOI: 10.11949/0438-1157.20220021. doi: 10.11949/0438-1157.20220021
[13]	DONG X H, XU W J, LIU R J, et al. Insights into adsorption and diffusion behavior of shale oil in slit nanopores: A molecular dynamics simulation study[J]. Journal of Molecular Liquids, 2022, 359: 119322. DOI: 10.1016/j.molliq.2022.119322. doi: 10.1016/j.molliq.2022.119322
[14]	张雨珂, 刘倩, 段媛媛, 等. 基于MOFs材料的低碳烃(C₁-C₃)分离研究进展[J]. 化工进展, 2022, 41(8): 4288-4302. DOI: 10.16085/j.issn.1000-6613.2021-2037. doi: 10.16085/j.issn.1000-6613.2021-2037
[15]	白鹤鹤, 彭章娥, 黄栩淳, 等. 基于蒙特卡洛方法的苯在沸石中的吸附特性模拟研究[J]. 应用技术学报, 2022, 22(1): 56-60.
[16]	KISHOR R, GHOSHAL A K. APTES grafted ordered mesoporous silica KIT-6 for CO₂ adsorption[J]. Chemical Engineering Journal, 2015, 262: 882-890. DOI: 10.1016/j.cej.2014.10.039. doi: 10.1016/j.cej.2014.10.039

药品名称	化学式	级别	生产厂家
六水合硝酸镁	Mg(NO₃)₂·6H₂O	AR	阿拉丁试剂有限公司
2,5-二羟基对苯二甲酸	DHTA	AR	阿拉丁试剂有限公司
N, N-二甲基甲酰胺	DMF	AR	国药集团化学试剂有限公司
无水乙醇	C₂H₅OH	≥99.7%	国药集团化学试剂有限公司
蒸馏水	H₂O		实验室自制

仪器名称	型号	生产厂家
电子天平	AR1040/C	北京赛多利斯仪器股份有限公司
电热恒温鼓风干燥箱	DHG-9076A	上海精宏实验设备有限公司
真空干燥箱	DZ-2BC II	天津市泰斯特仪器有限公司
高速离心机	HC-3018	安徽中科中佳科学仪器有限公司
多功能超纯水机	Unique-R10	厦门锐思捷科学仪器有限公司
磁力搅拌器	HJ-6A	巩义市瑞力仪器设备有限公司

原子名称	Mg1	C2	C3	C4	C10
材料电荷(e)	1.135 651	-0.033 264	0.169 131	-0.223 640	0.332 640
原子名称	O11	O12	O16	O18	H8
材料电荷(e)	-0.618 171	-0.497 569	-0.554 811	-0.768 444	0.256 000

Molecular dynamics simulation and gas adsorption properties of CO₂/CH₄adsorbed using Mg-MOF-74

RichHTML

PDF (PC)

Like

Knowledge

Abstract

Cite this article

share this article

Figures/Tables 17

References 16

Related Articles 15

Metrics

Comments

Recommended 0

[1]	LU Shoufeng, HUANG Zhikang, ZHAO Hongyun. The evolution model and simulation of the viral load of subway passengers [J]. Shandong Science, 2024, 37(2): 97-103.
[2]	ZHANG Guojian, MENG Hao, XIONG Wei, BAI Tao, MENG Xianchen, WANG Jun, LÜ Xiao. Predicting surface movement and deformation for continuous mining and continuous backfilling under an artificial lake [J]. Shandong Science, 2023, 36(5): 33-43.
[3]	LIU Lihua, WEN Daosheng, WANG Shouren, NIU Jintao, SONG Qiang, YIN Ziqiang. Effect of heat treatment on the organization and properties of TiAl-based alloy shot-peened specimens [J]. Shandong Science, 2023, 36(2): 59-68.
[4]	WANG Xin, WU Pingwei, HUANG Wei, DAI Jinhui. Balance stance analysis of a single-point-mooring submerged buoy system for performing electromagnetic measurements [J]. Shandong Science, 2023, 36(1): 1-9.
[5]	LI Peng-ju, QIAN Lin-gen, WU Qiang, HUANG Shan, CHEN Su. Impact of foundation pit dewatering and excavation with suspended waterproof curtain on adjacent high-speed railway piers [J]. Shandong Science, 2022, 35(6): 116-122.
[6]	TAN Yi-wei, LIU Shu-zhuo, CHEN Jun-sheng. Calculation of human evacuation reliability for shield-integrated pipe gallery [J]. Shandong Science, 2022, 35(4): 144-154.
[7]	DONG Hui,REN Xu-yun. Analysis of hydrate and sand particle movement based on DEM-CFD coupling method [J]. Shandong Science, 2022, 35(3): 123-130.
[8]	WANG Xiao-yu,ZHANG Yu-xiang. Heat transfer performance of heat exchanger tubes with inserted central inclined rod [J]. Shandong Science, 2022, 35(3): 35-42.
[9]	GAO Guo-qiang,ZHENG Wei-bo,WANG Zhao-liang,CHEN Hong-yu,CHEN Guo-fu. Single-well-based complementary distributed multienergy system and optimization [J]. Shandong Science, 2022, 35(3): 43-53.
[10]	LI Zheng,LIU Xiang-xin,LI Lan. Simulation of the steering characteristics of multi-axle vehicles based on a linear two-degree-of-freedom model [J]. Shandong Science, 2022, 35(1): 99-106.
[11]	ZHOU Chang-feng,ZHANG Jia-hao,LIU Li-bang,LIU Xin-lei,WANG Xi-bo. Modal confidence analysis and comparison of brake disc based on simulation and experiment under free conditions [J]. Shandong Science, 2021, 34(6): 106-111.
[12]	JI Can, LIU Zhi-gang, LÜ Ming-ming. Numerical investigation of the flash evaporation process inside a nozzle with two S-shaped internal vanes in a waste heat power generation system [J]. Shandong Science, 2021, 34(6): 77-82.
[13]	GAO Guo-qiang, CHEN Guo-fu. A new heat transfer calculation model for oil reservoirs with multiple fluids [J]. Shandong Science, 2021, 34(5): 49-57.
[14]	JI Jun-na. Numerical simulation of slope wave overtopping under the protection of fence panels [J]. Shandong Science, 2021, 34(4): 14-20.
[15]	HUANG Ting-xiang, HU Cheng-gong, JIANG Xiao-hui, SUN Xiao, CAO Liang, ZHAO Hong-xia. Flow fields and dust concentration fields of rain shields in double-layer belt conveyors [J]. Shandong Science, 2021, 34(4): 80-86.

Molecular dynamics simulation and gas adsorption properties of CO2/CH4 adsorbed using Mg-MOF-74

RichHTML

PDF (PC)

Like

Knowledge

Abstract

Cite this article

share this article

Figures/Tables 17

References 16

Related Articles 15

Metrics

Comments

Recommended 0

Molecular dynamics simulation and gas adsorption properties of CO₂/CH₄adsorbed using Mg-MOF-74