Molecular modeling of MOF and ZIF-filled MMMs for CO2/N2 separations

Journal of Membrane Science

Volumn 454, Issue , 2014, Pages 407-417

  Yilmaz, Gamze ^a   Keskin, Seda ^a  

^a KOÇ UNIVERSITY   (Turkey)

Author keywords

Gas separation; Metal organic framework; Mixed matrix membrane; Polymer

Indexed keywords

ATOMICALLY DETAILED SIMULATIONS; COMPUTATIONAL PREDICTIONS; FRAMEWORK FLEXIBILITY; GAS SEPARATIONS; METAL ORGANIC FRAMEWORK; MIXED MATRIX MEMBRANES; OPERATION TEMPERATURE; SEPARATION PERFORMANCE;

CARBON DIOXIDE; CONTINUUM MECHANICS; FILLERS; GAS PERMEABILITY; JAVA PROGRAMMING LANGUAGE; POLYMERS; SEPARATION;

GAS PERMEABLE MEMBRANES;

CARBON DIOXIDE; METAL ORGANIC FRAMEWORK; NITROGEN; POLYMER; UNCLASSIFIED DRUG; ZEOLITE; ZEOLITE IMIDAZOLATE FRAMEWORK;

ANALYTIC METHOD; ANALYTICAL PARAMETERS; ARTICLE; ELECTRIC POWER PLANT; GAS PERMEABILITY; MEASUREMENT ACCURACY; MIXED MATRIX MEMBRANE; MOLECULAR MODEL; PRIORITY JOURNAL; SEPARATION TECHNIQUE; THEORETICAL MODEL;

EID: 84892467577     PISSN: 03767388     EISSN: 18733123     Source Type: Journal    
DOI: 10.1016/j.memsci.2013.12.045     Document Type: Article

References (59)

1. Houghton J.T. Global Warming: The Complete Briefing 2004, Cambridge University Press, Cambridge, UK.
2. Yang H., Xu Z., Fan M., Gupta R., Slimane R.B., Bland A.E., Wright I. Progress in carbon dioxide separation and capture: a review. J. Environ. Sci. 2008, 20:14-27.
3. Lonsdale H.K. The growth of membrane technology. J. Membr. Sci 1982, 10:81-181.
4. Koros W.J., Mahajan R. Pushing the limits on possibilities for large scale gas separation: which strategies?. J. Membr. Sci. 2000, 175:181-196.
5. King C.J. Separation Processes 1980, McGraw-Hill, New York, NY, USA.
6. Baker R. Membrane Technology and Applications 2012, Wiley, Chichester, UK.
7. Kerry F.G. Industrial Gas Handbook: Gas Separation and Purification 2007, CRC Press, Boca Raton, Florida, USA.
8. Robeson L.M. Correlation of separation factor versus permeability for polymeric membranes. J. Membr. Sci. 1991, 62:165-185.
9. Robeson L.M. The upper bound revisited. J. Membr. Sci. 2008, 320:390-400.
10. Car A., Stropnik C., Peinemann K.-V. Hybrid membrane materials with different metal-organic frameworks (MOFs) for gas separation. Desalination 2006, 200:424-426.
11. Zornoza B., Seoane B., Zamaro J.M., Téllez C., Coronas J. Combination of MOFs and zeolites for mixed-matrix membranes. Chem. Phys. Chem. 2011, 12:2781-2785.
12. Won J., Seo J.S., Kim J.H., Kim H.S., Kang Y.S., Kim S.J., Kim Y., Jegal J. Coordination compound molecular sieve membranes. Adv. Mater. 2005, 17:80-84.
13. 2 separations. J. Membr. Sci. 2012, 401-402:76-82.
14. Bae T.-H., Lee J.S., Qiu W., Koros W.J., Jones C.W., Nair S. A high-performance gas-separation membrane containing submicrometer-sized metal-organic framework crystals. Angew. Chem. Int. Ed. 2010, 49:9863-9866.
15. Díaz K., López-González M., del Castillo L.F., Riande E. Effect of zeolitic imidazolate frameworks on the gas transport performance of ZIF8-poly(1,4-phenylene ether-ether-sulfone) hybrid membranes. J. Membr. Sci. 2011, 383:206-213.
16. 2 MOF and polyimide for gas separation and adsorption. Ind. Eng. Chem. Res. 2010, 49:12605-12612.
17. Perez E.V., Balkus K.J., Ferraris J.P., Musselman I.H. Mixed-matrix membranes containing MOF-5 for gas separations. J. Membr. Sci. 2009, 328:165-173.
18. Song Q., Nataraj S., Roussenova M., Tan J.C., Hughes D.J., Li W., Bourgoin P., Alam A., Cheetham A., Al-Muhtaseb S. Zeolitic imidazolate framework (ZIF-8) based polymer nanocomposite membranes for gas separation. Energy Environ. Sci. 2012, 5:8359-8369.
19. ® mixed-matrix membranes. J. Membr. Sci. 2010, 361:28-37.
20. Mahajan R., Koros W.J. Mixed matrix membrane materials with glassy polymers. Part 2. Polym. Eng. Sci. 2002, 42:1432-1441.
21. Rafizah W.A.W., Ismail A.F. Effect of carbon molecular sieve sizing with poly(vinyl pyrrolidone) K-15 on carbon molecular sieve-polysulfone mixed matrix membrane. J. Membr. Sci. 2008, 307:53-61.
22. Vu D.Q., Koros W.J., Miller S.J. Mixed matrix membranes using carbon molecular sieves: I. Preparation and experimental results. J. Membr. Sci. 2003, 211:311-334.
23. Vu D.Q., Koros W.J., Miller S.J. Mixed matrix membranes using carbon molecular sieves: II. Modeling permeation behavior. J. Membr. Sci. 2003, 211:335-348.
24. Şen D., Kalipçilar H., Yilmaz L. Development of polycarbonate based zeolite 4A filled mixed matrix gas separation membranes. J. Membr. Sci. 2007, 303:194-203.
25. Pechar T.W., Tsapatsis M., Marand E., Davis R. Preparation and characterization of a glassy fluorinated polyimide zeolite-mixed matrix membrane. Desalination 2002, 146:3-9.
26. Kim S., Chen L., Johnson J.K., Marand E. Polysulfone and functionalized carbon nanotube mixed matrix membranes for gas separation: theory and experiment. J. Membr. Sci. 2007, 294:147-158.
27. Kim S., Pechar T.W., Marand E. Poly(imide siloxane) and carbon nanotube mixed matrix membranes for gas separation. Desalination 2006, 192:330-339.
28. ® membranes containing the metal-organic framework Cu-BPY-HFS. J. Membr. Sci. 2008, 313:170-181.
29. Adams R., Carson C., Ward J., Tannenbaum R., Koros W. Metal organic framework mixed matrix membranes for gas separations. Microporous Mesoporous Mater. 2010, 131:13-20.
30. Yang T., Xiao Y., Chung T.-S. Poly-/metal-benzimidazole nano-composite membranes for hydrogen purification. Energy Environ. Sci. 2011, 4:4171-4180.
31. 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.
32. Watanabe T., Sholl D.S. Accelerating applications of metal-organic frameworks for gas adsorption and separation by computational screening of materials. Langmuir 2012, 28:14114-14128.
33. 2 adsorption using materials screening based on efficient assignment of atomic point charges. J. Am. Chem. Soc. 2012, 134:4313-4323.
34. 4 separations. Ind. Eng. Chem. Res. 2011, 50:12606-12616.
35. 2 separations using molecular simulations. Ind. Eng. Chem. Res. 2012, 51:14218-14228.
36. Atci E., Keskin S. Understanding the potential of zeolite imidazolate framework membranes in gas separations using atomically detailed calculations. J. Phys. Chem. C 2012, 116:15525-15537.
37. Maxwell J.C. A Treatise on Electricity and Magnetism 1954, Dover Publications, Dover, New York, USA.
38. Chiew Y.C., Glandt E.D. The effect of structure on the conductivity of a dispersion. J. Colloid Interface Sci. 1983, 94:90-104.
39. Moore T.T., Mahajan R., Vu D.Q., Koros W.J. Hybrid membrane materials comprising organic polymers with rigid dispersed phases. AIChE J. 2004, 50:311-321.
40. Shimekit B., Mukhtar H., Murugesan T. Prediction of the relative permeability of gases in mixed matrix membranes. J. Membr. Sci. 2011, 373:152-159.
41. Johnson T., Thomas S. Nitrogen/oxygen permeability of natural rubber, epoxidised natural rubber and natural rubber/epoxidised natural rubber blends. Polymer 1999, 40:3223-3228.
42. Rappe A.K., Casewit C.J., Colwell K.S., Goddard W.A., Skiff W.M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114:10024-10035.
43. Xu Q., Zhong C. A general approach for estimating framework charges in metal-organic frameworks. J. Phys. Chem. C 2010, 114:5035-5042.
44. 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.
45. Murthy C.S., Singer K., Klein M.L., McDonald I.R. Pairwise additive effective potentials for nitrogen. Mol. Phys. 1980, 41:1387-1399.
46. Keskin S., Sholl D.S. Selecting metal organic frameworks as enabling materials in mixed matrix membranes for high efficiency natural gas purification. Energy Environ. Sci. 2010, 3:343-351.
47. Sholl D.S. Understanding macroscopic diffusion of adsorbed molecules in crystalline nanoporous materials via atomistic simulations. Acc. Chem. Res. 2006, 39:403-411.
48. 2 capture. J. Membr. Sci. 2010, 360:323-333.
49. Zhang C., Lively R.P., Zhang K., Johnson J.R., Karvan O., Koros W.J. Unexpected molecular sieving properties of zeolitic imidazolate framework-8. J. Phys. Chem. Lett. 2012, 3:2130-2134.
50. 2 adsorption. Angew. Chem. Int. Ed. 2008, 47:8487-8491.
51. 2 in the MOF type systems MIL-47(V) and MIL-53(Cr): a combination of microcalorimetry and QENS experiments with molecular simulations. J. Phys. Chem. C 2009, 113:7802-7812.
52. 2: a computer simulation investigation. Microporous Mesoporous Mater. 2011, 143:46-53.
53. 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.
54. 2 in ZIF-8. ChemPhysChem 2012, 13:3449-3452.
55. 2 in ZIF-8. J. Membr. Sci. 2011, 377:36-41.
56. Lin H., Freeman B.D. Gas solubility, diffusivity and permeability in poly(ethylene oxide). J. Membr. Sci. 2004, 239:105-117.
57. 2 of poly(ethylene oxide)-containing and crosslinked polymer films. J. Membr. Sci. 1999, 160:87-99.
58. 2] mixed-matrix membranes for gas separations. J. Membr. Sci. 2010, 362:478-487.
59. Dorosti F., Omidkhah M.R., Pedram M.Z., Moghadam F. Fabrication and characterization of polysulfone/polyimide-zeolite mixed matrix membrane for gas separation. Chem. Eng. J. 2011, 171:1469-1476.