Citation: WEN Bo-Yao, SUN Cheng-Zhen, BAI Bo-Feng. Molecular Dynamics Simulation of the Separation of CH₄/CO₂ by Nanoporous Graphene[J]. Acta Physico-Chimica Sinica, ;2015, 31(2): 261-267. doi: 10.3866/PKU.WHXB201411271 shu

Molecular Dynamics Simulation of the Separation of CH₄/CO₂ by Nanoporous Graphene

1.
State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an 710049, P. R. China

Received Date: 29 September 2014
Available Online: 27 November 2014
Fund Project: 国家自然科学基金创新群体(51121092) (51121092)国家杰出青年科学基金(51425603)资助项目 (51425603)

The processes involved in the separation of gaseous CH₄/CO₂ mixtures using a nanoporous graphene membrane were simulated using a molecular dynamics method, and the effects of three functional modifications (i.e., N/H, all H, and N/―CH₃ modifications) in the nanopores were analyzed. The results showed that the gas molecules could form an adsorption layer on the surface of the graphene. The adsorption intensity of the CO₂ molecules was higher than that of the CH₄ molecules. The functional modifications in the nanopores not only reduced the permeable area, but also improved the adsorption intensity of the gas molecules by changing the potential distribution of atoms at the edge of nanopores, and therefore affecting the permeability and selectivity of the gas mixture being separated by the nanoporous graphene membranes. Furthermore, the permeability of the CO₂ molecules was as high as 10⁶ GPU (1 GPU=3.35×10^-10 mol·s^-1·m^-2·Pa^-1), which was far greater than those of the existing polymer gas separation membranes. These results therefore demonstrate that nanoporous graphene membranes could be used in an extensive range of applications in industrial gas separation processes, such as natural gas processing and CO₂ capture.
- Nanoporous graphene,
- Separation membrane,
- Molecular dynamics,
- Functional modification
1. [1]
  
  (1) Baker, R.W.; Lokhandwala, K. Ind. Eng. Chem. Res. 2008, 47, 2109. doi: 10.1021/ie071083w
2. [2]
  (2) Schrier, J. ACS Appl. Mater. Inter. 2012, 4, 3745. doi: 10.1021/am300867d
3. [3]
  (3) Hägg, M. B.; Lindbråthen, A. Ind. Eng. Chem. Res. 2005, 44, 7668. doi: 10.1021/ie050174v
4. [4]
  (4) Liu, H.; Cooper, V. R.; Dai, S.; Jiang, D. E. J. Phys. Chem. Lett. 2012, 3, 3343. doi: 10.1021/jz301576s
5. [5]
  (5) Baker, R.W. Ind. Eng. Chem. Res. 2002, 41, 1393. doi: 10.1021/ie0108088
6. [6]
  (6) Bernardo, P.; Drioli, E.; lemme, G. Ind. Eng. Chem. Res. 2009, 48, 4638. doi: 10.1021/ie8019032
7. [7]
  (7) Yue, Y. H.; Tang, Y.; Gao, Z. Acta Phys. -Chim. Sin. 1995, 11, 912. [乐英红, 唐颐, 高滋. 物理化学学报, 1995, 11, 912.] doi: 10.3866/PKU.WHXB19951011
8. [8]
  (8) Li, H. L.; Jia, Y. X.; Hu, Y. D. Acta Phys. -Chim. Sin. 2012, 28, 573. [李海兰, 贾玉香, 胡仰栋. 物理化学学报, 2012, 28, 573.] doi: 10.3866/PKU.WHXB201112191
9. [9]
  (9) Hu, Y. J.; Jin, J.; Zhang, H.;Wu, P.; Cai, C. X. Acta Phys. -Chim. Sin. 2010, 26, 2073. [胡耀娟, 金娟, 张卉, 吴萍, 蔡称心. 物理化学学报, 2010, 26, 2073.] doi: 10.3866/PKU.WHXB20100812
10. [10]
  (10) Geim, A. K. Science 2009, 324, 1530. doi: 10.1126/science.1158877
11. [11]
  (11) Liu, Y.; Chen, X. J. Appl. Phys. 2014, 115, 034303. doi: 10.1063/1.4862312
12. [12]
  (12) Zhu, Y.; Murali, S.; Cai,W.; Li, X.; Suk, J.W.; Potts, J. R.; Ruoff, R. S. Adv. Mater. 2010, 22, 3906. doi: 10.1002/adma.201001068
13. [13]
  (13) Bunch, J. S.; Verbridge, S. S.; Alden, J. S.; van der Zande, A. M.; Parpia, J. M.; Craighead, H. G.; McEuen, P. L. Nano. Lett. 2008, 8, 2458. doi: 10.1021/nl801457b
14. [14]
  (14) Jiang, D. E.; Cooper, V. R.; Dai, S. Nano. Lett. 2009, 9, 4019. doi: 10.1021/nl9021946
15. [15]
  (15) Lei, G.; Liu, C.; Xie, H.; Song, F. Chem. Phys. Lett. 2014, 599, 127. doi: 10.1016/j.cplett.2014.03.040
16. [16]
  (16) Wu, T.; Xue, Q.; Ling, C.; Shan, M.; Liu, Z.; Tao, Y.; Li, X. J. Phys. Chem. C 2014, 118, 7369. doi: 10.1021/jp4096776
17. [17]
  (17) Hauser, A.W.; Schwerdtfeger, P. Phys. Chem. Chem. Phys. 2012, 14, 13292. doi: 10.1039/c2cp41889d
18. [18]
  (18) Koenig, S. P.;Wang, L.; Pellegrino, J.; Bunch, J. S. Nat. Nanotechnol. 2012, 7, 728. doi: 10.1038/nnano.2012.162
19. [19]
  (19) Liu, H.; Dai, S.; Jiang, D. E. Nanoscale 2013, 5, 9984. doi: 10.1039/c3nr02852f
20. [20]
  (20) Shan, M.; Xue, Q.; Jing, N.; Ling, C.; Zhang, T.; Yan, Z.; Zheng, J. Nanoscale 2012, 4, 5477. doi: 10.1039/c2nr31402a
21. [21]
  (21) Sun, C. Z.; Zhang, F.; Liu, H.; Bai, B. F. CIESC J. 2014, 65, 3026. [孙成珍, 张锋, 柳海, 白博峰. 化工学报, 2014, 65, 3026.]
22. [22]
  (22) Plimpton, S.; Crozier, P.; Thompson, A. LAMMPS-Large-Scale Atomic/Molecular Massively Parallel Simulator; Sandia National Laboratories: Albuquerque, NM. 2007.
23. [23]
  (23) Stuart, S. J.; Tutein, A. B.; Harrison, J. A. J. Chem. Phys. 2000, 112, 6472. doi: 10.1063/1.481208
24. [24]
  (24) Sun, C.; Boutilier, M. S.; Au, H.; Poesio, P.; Bai, B.; Karnik, R.; Hadjiconstantinou, N. G. Langmuir 2014, 30, 675. doi: 10.1021/la403969g
25. [25]
  (25) Stassen, H. J. Mol. Struct: Theochem 1999, 464, 107. doi: 10.1016/S0166-1280(98)00540-5
26. [26]
  (26) Harris, J. G.; Yung, K. H. J. Phys. Chem. 1995, 99, 12021. doi: 10.1021/j100031a034
27. [27]
  (27) Du, H.; Li, J.; Zhang, J.; Su, G.; Li, X.; Zhao, Y. J. Phys. Chem. C 2011, 115, 23261. doi: 10.1021/jp206258u
28. [28]
  (28) Fischbein, M. D.; Drndi?, M. Appl. Phys. Lett. 2008, 93, 113107. doi: 10.1063/1.2980518
29. [29]
  (29) Kuhn, P.; Forget, A.; Su, D.; Thomas, A.; Antonietti, M. J. Am. Chem. Soc. 2008, 130, 13333. doi: 10.1021/ja803708s
30. [30]
  (30) Module, F. Material Studio 6.0; Accelrys Inc.: San Die , CA, 2011.
1. [1]
  Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, 2024, 39(4): 338-342. doi: 10.3866/PKU.DXHX202310029
2. [2]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
3. [3]
  Yan LIU , Jiaxin GUO , Song YANG , Shixian XU , Yanyan YANG , Zhongliang YU , Xiaogang HAO . Exclusionary recovery of phosphate anions with low concentration from wastewater using a CoNi-layered double hydroxide/graphene electronically controlled separation film. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1775-1783. doi: 10.11862/CJIC.20240043
4. [4]
  Yue Wu , Jun Li , Bo Zhang , Yan Yang , Haibo Li , Xian-Xi Zhang . Research on Kinetic and Thermodynamic Transformations of Organic-Inorganic Hybrid Materials for Fluorescent Anti-Counterfeiting Application information: Introducing a Comprehensive Chemistry Experiment. University Chemistry, 2024, 39(6): 390-399. doi: 10.3866/PKU.DXHX202403028
5. [5]
  Yaling Chen . Basic Theory and Competitive Exam Analysis of Dynamic Isotope Effect. University Chemistry, 2024, 39(8): 403-410. doi: 10.3866/PKU.DXHX202311093
6. [6]
  Lan Ma , Cailu He , Ziqi Liu , Yaohan Yang , Qingxia Ming , Xue Luo , Tianfeng He , Liyun Zhang . Magical Surface Chemistry: Fabrication and Application of Oil-Water Separation Membranes. University Chemistry, 2024, 39(5): 218-227. doi: 10.3866/PKU.DXHX202311046
7. [7]
  Jinfu Ma , Hui Lu , Jiandong Wu , Zhongli Zou . Teaching Design of Electrochemical Principles Course Based on “Cognitive Laws”: Kinetics of Electron Transfer Steps. University Chemistry, 2024, 39(3): 174-177. doi: 10.3866/PKU.DXHX202309052
8. [8]
  Yeyun Zhang , Ling Fan , Yanmei Wang , Zhenfeng Shang . Development and Application of Kinetic Reaction Flasks in Physical Chemistry Experimental Teaching. University Chemistry, 2024, 39(4): 100-106. doi: 10.3866/PKU.DXHX202308044
9. [9]
  Shengjuan Huo , Xiaoyan Zhang , Xiangheng Li , Xiangning Li , Tianfang Chen , Yuting Shen . Unveiling the Marvels of Titanium: Popularizing Multifunctional Colored Titanium Product Films. University Chemistry, 2024, 39(5): 184-192. doi: 10.3866/PKU.DXHX202310127
10. [10]
  Yunting Shang , Yue Dai , Jianxin Zhang , Nan Zhu , Yan Su . Something about RGO (Reduced Graphene Oxide). University Chemistry, 2024, 39(9): 273-278. doi: 10.3866/PKU.DXHX202306050
11. [11]
  Zhihuan XU , Qing KANG , Yuzhen LONG , Qian YUAN , Cidong LIU , Xin LI , Genghuai TANG , Yuqing LIAO . Effect of graphene oxide concentration on the electrochemical properties of reduced graphene oxide/ZnS. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1329-1336. doi: 10.11862/CJIC.20230447
12. [12]
  Xuzhen Wang , Xinkui Wang , Dongxu Tian , Wei Liu . Enhancing the Comprehensive Quality and Innovation Abilities of Graduate Students through a “Student-Centered, Dual Integration and Dual Drive” Teaching Model: A Case Study in the Course of Chemical Reaction Kinetics. University Chemistry, 2024, 39(6): 160-165. doi: 10.3866/PKU.DXHX202401074
13. [13]
  Dexin Tan , Limin Liang , Baoyi Lv , Huiwen Guan , Haicheng Chen , Yanli Wang . Exploring Reverse Teaching Practices in Physical Chemistry Experiment Courses: A Case Study on Chemical Reaction Kinetics. University Chemistry, 2024, 39(11): 79-86. doi: 10.12461/PKU.DXHX202403048
14. [14]
  Yiying Yang , Dongju Zhang . Elucidating the Concepts of Thermodynamic Control and Kinetic Control in Chemical Reactions through Theoretical Chemistry Calculations: A Computational Chemistry Experiment on the Diels-Alder Reaction. University Chemistry, 2024, 39(3): 327-335. doi: 10.3866/PKU.DXHX202309074
15. [15]
  Zhuo WANG , Junshan ZHANG , Shaoyan YANG , Lingyan ZHOU , Yedi LI , Yuanpei LAN . Preparation and photocatalytic performance of CeO₂-reduced graphene oxide by thermal decomposition. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1708-1718. doi: 10.11862/CJIC.20240067
16. [16]
  Zhenlin Zhou , Siyuan Chen , Yi Liu , Chengguo Hu , Faqiong Zhao . A New Program of Voltammetry Experiment Teaching Based on Laser-Scribed Graphene Electrode. University Chemistry, 2024, 39(2): 358-370. doi: 10.3866/PKU.DXHX202308049
17. [17]
  You Wu , Chang Cheng , Kezhen Qi , Bei Cheng , Jianjun Zhang , Jiaguo Yu , Liuyang Zhang . ZnO/D-A共轭聚合物S型异质结高效光催化产H₂O₂及其电荷转移动力学研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2406027-. doi: 10.3866/PKU.WHXB202406027
18. [18]
  Yan Li , Xinze Wang , Xue Yao , Shouyun Yu . Kinetic Resolution Enabled by Photoexcited Chiral Copper Complex-Mediated Alkene E→Z Isomerization: A Comprehensive Chemistry Experiment for Undergraduate Students. University Chemistry, 2024, 39(5): 1-10. doi: 10.3866/PKU.DXHX202309053
19. [19]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
20. [20]
  Zeyu XU , Anlei DANG , Bihua DENG , Xiaoxin ZUO , Yu LU , Ping YANG , Wenzhu YIN . Evaluation of the efficacy of graphene oxide quantum dots as an ovalbumin delivery platform and adjuvant for immune enhancement. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1065-1078. doi: 10.11862/CJIC.20240099

Get Citation

PDF

XML

Metrics

PDF Downloads(595)
Abstract views(659)
HTML views(16)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Molecular Dynamics Simulation of the Separation of CH4/CO2 by Nanoporous Graphene

Metrics

通讯作者: 陈斌, bchen63@163.com

Molecular Dynamics Simulation of the Separation of CH₄/CO₂ by Nanoporous Graphene