Molecular modeling of selectivity of single-walled carbon nanotube and MCM-41 for separation of methane and carbon dioxide

Separation and Purification Technology

Volumn 74, Issue 3, 2010, Pages 280-287

  Zhang, Xiang ^a   Shao, Xiaohong ^a   Wang, Wenchuan ^a   Cao, Dapeng ^a  

^a BEIJING UNIVERSITY OF CHEMICAL TECHNOLOGY   (China)

Author keywords

MCM 41; Molecular simulation; Separation; Single walled carbon nanotube

Indexed keywords

ADSORPTIVE MATERIALS; CYLINDRICAL GEOMETRY; CYLINDRICAL PORES; EFFECTS OF TEMPERATURE; GEOMETRICAL FEATURES; GRAND CANONICAL MONTE CARLO SIMULATION; HIGH PRESSURE; LOW TEMPERATURES; MCM-41; MOLE FRACTION; MOLECULAR SIMULATIONS; OPERATING CONDITION; SIMULATION RESULT; SINGLE-WALLED CARBON;

CARBON DIOXIDE; METHANE; MOLECULAR STRUCTURE; NANOTUBES; ORGANIC POLYMERS; PORE SIZE; TEMPERATURE;

SINGLE-WALLED CARBON NANOTUBES (SWCN);

INSECTIVORA;

EID: 77955920408     PISSN: 13835866     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.seppur.2010.06.016     Document Type: Article

References (39)

1. D.P. Cao, X.R. Zhang, J.F. Chen, W.C. Wang, and J. Yun Optimization of single-walled carbon nanotube arrays for methane storage at room temperature J. Phys. Chem. B. 107 2003 13286 13292
2. S. Cavenati, C.A. Grande, and A.E. Rodrigues Removal of carbon dioxide from natural gas by vacuum pressure swing adsorption Energy Fuels 20 2006 2648 2659
3. H.A. Carlson Corrosion in natural gas-condensate wells - pH and carbon dioxide content of well waters at wellhead pressure Ind. Eng. Chem. 41 1949 644 645
4. M.L. Druckenmiller, M.M. Maroto-Valer, and M. Hill Investigation of carbon sequestration via induced calcite formation in natural gas well brine Energy Fuels 20 2006 172 179
5. 2 injection into natural gas reservoirs for carbon sequestration and enhanced gas recovery Energy Fuels 15 2001 293 298
6. 2 sequestration Energy Fuels 20 2006 1914 1924
7. 2 capture focusing on emissions from amine-based scrubbing solvents to air Environ. Sci. Technol. 44 2010 1496 1502
8. X. Peng, D.P. Cao, and J. Zhao Grand canonical Monte Carlo simulation of methane-carbon dioxide mixtures on ordered mesoporous carbon CMK-1 Sep. Purif. Technol. 68 2009 50 60
9. 2 absorption by single and mixed absorbents Sep. Purif. Technol. 69 2009 118 125
10. M.B. Hagg, J.A. Lie, and A. Lindbrathen Carbon molecular sieve membranes - a promising alternative for selected industrial applications Adv. Membr. Technol. 984 2003 329 345
11. 4 by using gas-liquid membrane contacting process J. Membr. Sci. 304 2007 163 172
12. 2 binary mixtures using polyimide membranes J. Membr. Sci. 293 2007 53 65
13. D.P. Cao, and J. Wu Modeling selectivity of activated carbons for efficient separation of hydrogen and carbon dioxide Carbon 43 2005 1364 1370
14. M. Heuchel, G.M. Davies, E. Buss, and N.A. Seaton Adsorption of carbon dioxide and methane and their mixtures on an activated carbon: simulation and experiment Langmuir 15 1999 8695 8705
15. M. Sudibandriyo, Z. Pan, J.E. Fitzgerald, R.L. Robinson, and K.A.M. Gasem Adsorption of methane, nitrogen, carbon dioxide, and their binary mixtures on dry activated carbon at 318.2 K and pressures up to 13.6 MPa Langmuir 19 2003 5323 5331
16. 2 on mesocarbon microbeads: experiment and modeling AIChE J 52 2006 994 1003
17. 2 at supercritical conditions in carbons AIChE J 52 2006 957 967
18. 168 schwarzite and IRMOF-1: a comparative study from Monte Carlo simulation Langmuir 23 2007 659 666
19. 2 in carbon slit pores: theory and simulation Langmuir 20 2004 9612 9620
20. J. Milewska-Duda, J. Duda, A. Nodzenski, and J. Lakatos Absorption and adsorption of methane and carbon dioxide in hard coal and active carbon Langmuir 16 2000 5458 5466
21. E.A. Ustinov, and D.D. Do High-pressure adsorption of supercritical gases on activated carbons: an improved approach based on the density functional theory and the bender equation of state Langmuir 19 2003 8349 8357
22. C.T. Kresge, M.E. Leonowicz, W.J. Roth, J.C. Vartuli, and J.S. Beck Ordered mesoporous molecular sieves synthesized by a liquid-crystal template mechanism Nature 359 1992 710 712
23. J.S. Beck, J.C. Vartuli, W.J. Roth, M.E. Leonowicz, C.T. Kresge, K.D. Schmitt, C.T. Chu, D.H. Olson, E.W. Sheppard, S.B. SMcCullen, and J.B. Higgins A new family of mesoporous molecular sieves prepared with liquid crystal templates J. Am. Chem. Soc. 114 1992 10834 10843
24. P.L. Llewellyn, Y. Grillet, F. Schuth, H. Reichert, and K.K. Unger Effect of pore size on adsorbate condensation and hysteresis within a potential model adsorbent: M41S Micropor. Mater. 3 1994 345 349
25. D.P. Cao, Z. Shen, J. Chen, and X. Zhang Experiment, molecular simulation and density functional theory of the fluid confined in MCM-41 Micropor. Mesopor. Mater. 67 2004 159 166
26. C.E. Slmas, V.N. Stathopoulos, P.J. Pomonis, H. Rahiala, J.B. Rosenholm, and G.P. Androutsopoulos An investigation of the physical structure of MCM-41 novel mesoporous materials using a corrugated pore structure model Appl. Catal. A: Gen. 216 2001 23 29
27. 4-5 and MCM-41 Langmuir 15 1999 6043 6049
28. Y. He, and N.A. Seaton Experimental and computer simulation studies of the adsorption of ethane, carbon dioxide, and their binary mixtures in MCM-41 Langmuir 19 2003 10132 10138
29. Y. He, and N.A. Seaton Heats of adsorption and adsorption heterogeneity for methane, ethane, and carbon dioxide in MCM-41 Langmuir 22 2006 1150 1155
30. X. Peng, J.S. Zhao, and D.P. Cao Adsorption of carbon dioxide of 1-site and 3-site models in pillared clays: a Gibbs ensemble Monte Carlo simulation J. Colloid Interface Sci. 310 2007 391 401
31. E.A. Ustinov, and D.D. Do Mixed gas equilibrium adsorption on zeolites and energetic heterogeneity of adsorption volume Langmuir 18 2002 3567 3577
32. S. Iijima Helical microtubules of graphitic carbon Nature 354 1991 56 58
33. X. Zhang, W. Wang, J. Chen, and Z. Shen Characterization of a sample of single-walled carbon nanotube array by nitrogen adsorption isotherm and density functional theory Langmuir 19 2003 6088 6096
34. L.L. Huang, L.Z. Zhang, Q. Shao, X.H. Lu, S.Y. Jiang, and W.F. Shen Simulation of binary mixture adsorption of carbon dioxide and methane in carbon nanotubes: temperature, pressure and pore size effects J. Phys. Chem. C 111 2007 11912 11920
35. D.P. Cao, and J.Z. Wu Self-diffusion of methane in single-walled nanotubes at sub- and supercritical conditions Langmuir 20 2004 3759 3765
36. X. Zhang, D.P. Cao, and J. Chen Hydrogen adsorption storage on single walled carbon nanotubes arrays by a classical potential and density functional theory J. Phys. Chem. B. 107 2003 4942 4950
37. G.J. Tjatjopoulos, D.L. Feke, and J.A. Mann Molecule-micropore interaction potentials J. Phys. Chem. 92 1988 4006 4007
38. J.H. Lan, D.J. Cheng, D.P. Cao, and W.C. Wang Silicon Nanotube as a promising candidate for hydrogen storage: from the first principle calculations to grand canonical Monte Carlo simulations J. Phys. Chem. C. 112 2008 5598 5604
39. A.V. Shevade, S.Y. Jiang, and K.E. Gubbins Molecular simulation study of water-methanol mixtures in activated carbon pores J. Chem. Phys. 113 2000 6933 6940