Adsorption and separation of ethane/ethylene on ZIFs with various topologies: Combining GCMC simulation with the ideal adsorbed solution theory (IAST)

Chemical Engineering Science

Volumn 124, Issue , 2015, Pages 144-153

  Wu, Ying ^a   Chen, Huiyong ^b   Liu, Defei ^a,c   Qian, Yu ^a   Xi, Hongxia ^a  

^a SOUTH CHINA UNIVERSITY OF TECHNOLOGY   (China)

^b NORTHWEST UNIVERSITY   (China)

^c Guangzhou Li By Enterprise Group Co Ltd   (China)

Author keywords

Adsorption; Ethane ethylene separation; GCMC simulation; Ideal adsorbed solution theory; Topology; ZIFs

Indexed keywords

ADSORPTION; ETHYLENE; HIGH PRESSURE EFFECTS; MONTE CARLO METHODS; PORE SIZE; SEPARATION; TOPOLOGY;

ADSORPTION CAPACITIES; GCMC SIMULATION; GRAND CANONICAL MONTE CARLO SIMULATION; IDEAL ADSORBED SOLUTION THEORIES (IAST); IDEAL ADSORBED SOLUTION THEORY; SEPARATION BEHAVIORS; TOPOLOGICAL STRUCTURE; ZIFS;

ETHANE;

EID: 84923929358     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2014.07.019     Document Type: Article

References (58)

1. Accelrys Materials Studio 2010, 5:0. (San Diego).
2. Aguado S., Bergeret G., Daniel C., Farrusseng D. Absolute molecular sieve separation of ethylene/ethane mixtures with silver zeolite A. J. Am. Chem. Soc. 2012, 134:14635-14637.
3. Al-Baghli N.A., Loughlin K.F. Binary and ternary adsorption of methane, ethane, and ethylene on titanosilicate ETS-10 zeolite. J. Chem. Eng. Data 2006, 51:248-254.
4. Allen M., Tildesley D. Computer Simulation of Liquids. U.K 1987, Clarendon Press, Oxford.
5. Allendorf M.D., Bauer C.A., Bhakta R.K., Houk R.J.T. Luminescent metal-organic frameworks. Chem. Soc. Rev. 2009, 38:1330-1352.
6. 2 over methane. Chem. Commun. 2008, 4135-4137.
7. 4 using mixed-ligand metal-organic frameworks. Langmuir 2008, 24:8592-8598.
8. Ban S., Van Laak A., De Jongh P.E., Van Der Eerden J.P.J.M., Vlugt T.J.H. Adsorption selectivity of benzene/propene mixtures for various zeolites. J. Phys. Chem. C 2007, 111:17241-17248.
9. 2 in a redox-active metal-Organic framework with open iron(II) coordination sites. J. Am. Chem. Soc. 2011, 133:14814-14822.
10. Boehme U., Barth B., Paula C., Kuhnt A., Schwieger W., Mundstock A., Caro J., Hartmann M. Ethene/ethane and propene/propane separation via the olefin and paraffin selective metal-organic framework adsorbents CPO-27 and ZIF-8. Langmuir 2013, 29:8592-8600.
11. Bux H., Chmelik C., Krishna R., Caro J. Ethene/ethane separation by the MOF membrane ZIF-8: molecular correlation of permeation, adsorption, diffusion. J. Membr. Sci. 2011, 369:284-289.
12. Bux H., Chmelik C., van Baten J.M., Krishna R., Caro J. Novel MOF-membrane for molecular sieving predicted by IR-diffusion studies and molecular modeling. Adv. Mater. 2010, 22:4741-4743.
13. Chmelik C., Freude D., Bux H., Haase J. Ethene/ethane mixture diffusion in the MOF sieve ZIF-8 studied by MAS PFG NMR diffusometry. Microporous Mesoporous Mater. 2012, 147:135-141.
14. Cracknell R.F., Nicholson D., Quirke N. A grand canonical Monte-Carlo study of Lennard-Jones mixtures in slit pores; 2: mixtures of two centre ethane with methane. Mol. Simul. 1994, 13:161-175.
15. Düren T., Sarkisov L., Yaghi O.M., Snurr R.Q. Design of new materials for methane storage. Langmuir 2004, 20:2683-2689.
16. Düren T., Snurr R.Q. Assessment of isoreticular metal-organic frameworks for adsorption separations: a molecular simulation study of methane/n-butane mixtures. J. Phys. Chem. B 2004, 108:15703-15708.
17. Do D.D., Do H.D. Cooperative and competitive adsorption of ethylene, ethane, nitrogen and argon on graphitized carbon black and in slit pores. Adsorption 2005, 11:35-50.
18. Dubbeldam D., Calero S., Vlugt T.J.H., Krishna R., Maesen T.L.M., Smit B. United atom force field for alkanes in nanoporous materials. J. Phys. Chem. B 2004, 108:12301-12313.
19. First E.L., Gounaris C.E., Floudas C.A. Predictive framework for shape-selective separations in three-dimensional zeolites and metal-organic frameworks. Langmuir 2013, 29:5599-5608.
20. Fuchs A.H., Cheetham A.K. Adsorption of guest molecules in zeolitic materials: computational aspects. J. Phys. Chem. B 2001, 105:7375-7383.
21. Glover T.G., Peterson G.W., Schindler B.J., Britt D., Yaghi O. MOF-74 building unit has a direct impact on toxic gas adsorption. Chem. Eng. Sci. 2011, 66:163-170.
22. Gucuyener C., van den Bergh J., Gascon J., Kapteijn F. Ethane/ethene separation turned on its head: selective ethane adsorption on the metal-organic framework ZIF-7 through a gate-opening mechanism. J. Am. Chem. Soc. 2010, 132:17704-17706.
23. 2 in zeolitic imidazolate frameworks. J. Phys. Chem. C 2010, 114:12158-12165.
24. Gupta A., Chempath S., Sanborn M.J., Clark L.A., Snurr R.Q. Object-oriented programming paradigms for molecular modeling. Mol. Simul. 2003, 29:29-46.
25. Jiang W.J., Sun L.B., Yin Y., Song X.L., Liu X.Q. Ordered mesoporous carbon CMK-3 modified with Cu(I) for selective ethylene/ethane adsorption. Sep. Sci. Technol. 2013, 48:968-976.
26. Jorgensen W.L., Maxwell D.S., Tirado-Rives J. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. J. Am. Chem. Soc. 1996, 118:11225-11236.
27. 4/CO gas mixtures at high pressures. Microporous Mesoporous Mater. 2012, 156:217-223.
28. Krishna R., van Baten J.M. A molecular dynamics investigation of the diffusion characteristics of cavity-type zeolites with 8-ring windows. Microporous Mesoporous Mater. 2011, 137:83-91.
29. Kroon M.C., Vega L.F. Selective paraffin removal from ethane/ethylene mixtures by adsorption into aluminum methylphosphonate-alpha: a molecular simulation study. Langmuir 2009, 25:2148-2152.
30. Li J.R., Kuppler R.J., Zhou H.C. Selective gas adsorption and separation in metal-organic frameworks. Chem. Soc. Rev. 2009, 38:1477-1504.
31. Li K., Olson D.H., Seidel J., Emge T.J., Gong H., Zeng H., Li J. Zeolitic imidazolate frameworks for kinetic separation of propane and propene. J. Am. Chem. Soc. 2009, 131:10368-10369.
32. Liu D., Lin Y.S., Li Z., Xi H. Adsorption and separation of CH4/H-2 in MIL-101s by molecular simulation study. Chem. Eng. Sci. 2013, 98:246-254.
33. Ma L., Abney C., Lin W. Enantioselective catalysis with homochiral metal-organic frameworks. Chem. Soc. Rev. 2009, 38:1248-1256.
34. Martin M.G., Siepmann J.I. Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes. J. Phys. Chem. B 1998, 102:2569-2577.
35. Martin M.G., Siepmann J.I. Novel configurational-bias Monte Carlo method for branched molecules. transferable potentials for phase equilibria. 2. United-atom description of branched alkanes. J. Phys. Chem. B 1999, 103:4508-4517.
36. Mason J.A., Sumida K., Herm Z.R., Krishna R., Long J.R. Evaluating metal-organic frameworks for post-combustion carbon dioxide capture via temperature swing adsorption. Energy Environ. Sci. 2011, 4:3030-3040.
37. Mayo S.L., Olafson B.D., Goddard W.A. DREIDING: a generic force field for molecular simulations. J. Phys. Chem. 1990, 94:8897-8909.
38. McDonald T.M., D'Alessandro D.M., Krishna R., Long J.R. Enhanced carbon dioxide capture upon incorporation of N,N[prime or minute]-dimethylethylenediamine in the metal-organic framework CuBTTri. Chem. Sci. 2011, 2:2022-2028.
39. Min Wang Q., Shen D., Bülow M., Ling Lau M., Deng S., Fitch F.R., Lemcoff N.O., Semanscin J. Metallo-organic molecular sieve for gas separation and purification. Microporous Mesoporous Mater. 2002, 55:217-230.
40. Mofarahi M., Salehi S.M. Pure and binary adsorption isotherms of ethylene and ethane on zeolite 5A. Adsorption-J. Int. Adsorpt. Soc. 2013, 19:101-110.
41. Morris W., He N., Ray K.G., Klonowski P., Furukawa H., Daniels I.N., Houndonougbo Y.A., Asta M., Yaghi O.M., Laird B.B. A combined experimental-computational study on the effect of topology on carbon dioxide adsorption in zeolitic imidazolate frameworks. J. Phys. Chem. C 2012, 116:24084-24090.
42. O'Keeffe M., Yaghi O.M. Deconstructing the crystal structures of metal-organic frameworks and related materials into their underlying nets. Chem. Rev. 2011, 112:675-702.
43. Pan Y., Li T., Lestari G., Lai Z. Effective separation of propylene/propane binary mixtures by ZIF-8 membranes. J. Membr. Sci. 2012, 390-391:93-98.
44. Pantatosaki E., Megariotis G., Pusch A.-K., Chmelik C., Stallmach F., Papadopoulos G.K. On the impact of sorbent mobility on the sorbed phase equilibria and dynamics: a study of methane and carbon dioxide within the zeolite imidazolate framework-8. J. Phys. Chem. C 2011, 116:201-207.
45. Park K.S., Ni Z., Côté A.P., Choi J.Y., Huang R., Uribe-Romo F.J., Chae H.K., O'Keeffe M., Yaghi O.M. Exceptional chemical and thermal stability of zeolitic imidazolate frameworks. Proc. Nat. Acad. Sci. U.S.A. 2006, 103:10186-10191.
46. Peng D.Y., Robinson D.B. A new two-constant equation of state. Ind. Eng. Chem. Fundam. 1976, 15:59-64.
47. Phan A., Doonan C.J., Uribe-Romo F.J., Knobler C.B., O'Keeffe M., Yaghi O.M. Synthesis, structure, and carbon dioxide capture properties of zeolitic imidazolate frameworks. Acc. Chem. Res. 2009, 43:58-67.
48. Ren T., Patel M., Blok K. Olefins from conventional and heavy feedstocks: energy use in steam cracking and alternative processes. Energy 2006, 31:425-451.
49. Sing K., Everett D., Haul R., Moscou L., Pierotti R., Rouquerol J., Siemieniewska T. Reporting physisorption data for gas/solid systems, with special reference to the determination of surface area and porosity (recommendations 1984). Pure Appl. Chem. 1985, 57:603-619.
50. Sun C.Y., Qin C., Wang X.L., Yang G.S., Shao K.Z., Lan Y.Q., Su Z.M., Huang P., Wang C.G., Wang E.B. Zeolitic imidazolate framework-8 as efficient pH-sensitive drug delivery vehicle. Dalton Trans. 2012, 41:6906-6909.
51. Talu O., Myers A.L. Molecular simulation of adsorption: Gibbs dividing surface and comparison with experiment. AIChE J. 2001, 47:1160-1168.
52. 2/MCM-48 under ambient conditions. AIChE J. 2013, 59:1441-1445.
53. Zeng Y., Zhu X., Yuan Y., Zhang X., Ju S. Molecular simulations for adsorption and separation of thiophene and benzene in Cu-BTC and IRMOF-1 metal-organic frameworks. Sep. Purif. Technol. 2012, 95:149-156.
54. Zhang L., Hu Z., Jiang J. Sorption-induced structural transition of zeolitic imidazolate framework-8: a hybrid molecular simulation study. J. Am. Chem. Soc. 2013, 135:3722-3728.
55. Zhang L., Li Q., Lu Z., Wang X. Understanding adsorption and separation behavior of shorter chain alkane mixtures in zeolitic imidazolate frameworks by molecular simulations. Proc. Int. Conf. Comput. Sci. (Iccs) 2011, 4:1193-1202.
56. 2 adsorption on ZIF-8 crystals modified by enhancing basicity of surface. Chem. Eng. Sci. 2011, 66:4878-4888.
57. Zhou M., Wang Q., Zhang L., Liu Y.C., Kang Y. Adsorption sites of hydrogen in zeolitic imidazolate frameworks. J. Phys. Chem. B 2009, 113:11049-11053.
58. van den Bergh J., Gücüyener C., Pidko E.A., Hensen E.J.M., Gascon J., Kapteijn F. Understanding the anomalous alkane selectivity of ZIF-7 in the separation of light alkane/alkene mixtures. Chemistry-A European Journal 2011, 17:8832-8840.