Modeling gas separation in metal-organic frameworks

Adsorption

Volumn 17, Issue 1, 2011, Pages 255-264

  Wells, Brad A ^a   Chaffee, Alan L ^a  

^a MONASH UNIVERSITY   (Australia)

Author keywords

Carbon dioxide; Metal organic framework; Separation; Simulation

Indexed keywords

GAS SEPARATIONS; GRAND CANONICAL MONTE CARLO; HIGH SELECTIVITY; METAL-ORGANIC FRAMEWORK; NON-POLAR; PORE GEOMETRY; PURE GAS; SEPARATION PROPERTY; SIMULATION;

CARBON DIOXIDE; GAS ADSORPTION; METALS;

GAS MIXTURES;

EID: 79951551496     PISSN: 09295607     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10450-010-9305-3     Document Type: Article

References (48)

1. 2 from flue gas: a review Sep. Sci. Technol. 40 321 348 1:CAS:528:DC%2BD2MXhvVeksbw%3D 10.1081/SS-200042244 (Pubitemid 40250870)
2. 2 storage Langmuir 24 6270 6278 1:CAS:528:DC%2BD1cXlvFOgsrs%3D 10.1021/la800369s
3. R. Babarao J. Jiang 2009 Unprecedentedly high selective adsorption of gas mixtures in rho zeolite-like metal-organic framework: a molecular simulation study J. Am. Chem. Soc. 131 11417 11425 1:CAS:528:DC%2BD1MXptVCksbY%3D 10.1021/ja901061j
4. 4 mixture in metal-exposed, catenated, and charged metal organic frameworks Langmuir 25 5239 5247 1:CAS:528:DC%2BD1cXhsFWqsrzJ 10.1021/la803074g
5. 4 using mixed-ligand metal organic frameworks Langmuir 24 8592 8598 1:CAS:528:DC%2BD1cXotlGls7w%3D 10.1021/la800555x
6. 2 capture Science 319 939 943 1:CAS:528: DC%2BD1cXhslOmtr8%3D 10.1126/science.1152516 (Pubitemid 351263761)
7. K. Barthelet J. Marrot D. Riou G. Férey 2002 A breathing hybrid organic-inorganic solid with very large pores and high magnetic characteristics Angew. Chem. Int. Ed. 41 281 284 1:CAS:528:DC%2BD38XhtVyitr4%3D 10.1002/1521-3773(20020118)41:2<281::AID-ANIE281>3.0.CO;2-Y (Pubitemid 34118070)
8. H.K. Chae D.Y. Siberio-Perez J. Kim Y. Go M. Eddaoudi A.J. Matzger M. O'Keeffe O.M. Yaghi 2004 A route to high surface area, porosity and inclusion of large molecules in crystals Nature 427 523 527 1:CAS:528:DC%2BD2cXpsFWguw%3D%3D 10.1038/nature02311 (Pubitemid 38209107)
9. H. Chen D.S. Sholl 2007 Examining the accuracy of ideal adsorbed solution theory without curve-fitting using transition matrix Monte Carlo simulations Langmuir 23 6431 6437 1:CAS:528:DC%2BD2sXkt1Oqurk%3D 10.1021/la700351c (Pubitemid 46868723)
10. 2 adsorptivity Langmuir 25 4510 4513 1:CAS:528:DC%2BD1MXivVejur8%3D 10.1021/la803818p
11. n Science 283 1148 1150 1:CAS:528:DyaK1MXhsFeitLc%3D 10.1126/science.283.5405.1148 (Pubitemid 29102213)
12. D.N. Dybtsev H. Chun K. Kim 2004 Rigid and flexible: a highly porous metal-organic framework with unusual guest-dependent dynamic behavior Angew. Chem. Int. Ed. 43 5033 5036 1:CAS:528:DC%2BD2cXotlKrsbo%3D 10.1002/anie. 200460712 (Pubitemid 39330770)
13. C.J. Fennell J.D. Gezelter 2006 Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics J. Chem. Phys. 124 234104-12 10.1063/1.2206581 (Pubitemid 43938884)
14. Frenkel, D., Smit, B.: Monte Carlo simulations. In: Understanding Molecular Simulation, pp. 23-61. Academic Press, San Diego (2002a)
15. Frenkel, D., Smit, B.: Monte Carlo simulations in various ensembles. In: Understanding Molecular Simulation, pp. 111-137. Academic Press, San Diego (2002b)
16. J.A. Greathouse M.D. Allendorf 2006 The interaction of water with MOF-5 simulated by molecular dynamics J. Am. Chem. Soc. 128 10678 10679 1:CAS:528:DC%2BD28Xns1WqtL4%3D 10.1021/ja063506b (Pubitemid 44277747)
17. Jose, M.S., Emilio, A., Julian, D.G., Alberto, G., Javier, J., Pablo, O., Daniel, S.-P.: The SIESTA method for ab initio order-N materials simulation. J. Phys. Condens. Matter. 2745 (2002)
18. S. Keskin J. Liu R.B. Rankin J.K. Johnson D.S. Sholl 2009 Progress, opportunities, and challenges for applying atomically detailed modeling to molecular adsorption and transport in metal organic framework materials Ind. Eng. Chem. Res. 48 2355 2371 1:CAS:528:DC%2BD1cXhtVShtLfM 10.1021/ie800666s
19. E. Klontzas E. Tylianakis G.E. Froudakis 2010 Designing 3D COFs with enhanced hydrogen storage capacity Nano Lett. 10 452 454 1:CAS:528: DC%2BC3cXhtFKntw%3D%3D 10.1021/nl903068a
20. N. Konduru P. Lindner N.M. Assaf-Anid 2007 Curbing the greenhouse effect by carbon dioxide adsorption with zeolite 13X AIChE J. 53 3137 3143 1:CAS:528:DC%2BD2sXhtlyhtLvM 10.1002/aic.11318
21. H. Li M. Eddaoudi M. O'Keeffe O.M. Yaghi 1999 Design and synthesis of an exceptionally stable and highly porous metal-organic framework Nature 402 276 279 1:CAS:528:DyaK1MXnvFSiuro%3D 10.1038/46248 (Pubitemid 129516259)
22. J.-R. Li R.J. Kuppler H.-C. Zhou 2009 Selective gas adsorption and separation in metal-organic frameworks Chem. Soc. Rev. 38 1477 1504 1:CAS:528:DC%2BD1MXkvVamurY%3D 10.1039/b802426j
23. Y. Li R.T. Yang 2007 Gas adsorption and storage in metal-organic framework MOF-177 Langmuir 23 12937 12944 1:CAS:528:DC%2BD2sXhtlejsLbO 10.1021/la702466d
24. 2 adsorption-based separation by metal organic framework (Cu-BTC) versus zeolite (13X) Energy Fuels 23 2785 2789 1:CAS:528:DC%2BD1MXksFags7s%3D 10.1021/ef800938e
25. 2 separation in zeolites and metal organic frameworks Langmuir 25 5918 5926 1:CAS:528: DC%2BD1MXkvVSktLo%3D 10.1021/la900823d
26. D. Liu C. Zheng Q. Yang C. Zhong 2009 Understanding the adsorption and diffusion of carbon dioxide in zeolitic imidazolate frameworks: a molecular simulation study J. Phys. Chem. C 113 5004 5009 1:CAS:528:DC%2BD1MXisVCisrc%3D 10.1021/jp809373r
27. A. Martin-Calvo E. Garcia-Perez J.M. Castillo S. Calero 2008 Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks Phys. Chem. Chem. Phys. 10 7085 7091 1:CAS:528:DC%2BD1cXhsVentL3J 10.1039/b807470d
28. S.L. Mayo B.D. Olafson W.A. Goddard 2002 DREIDING: a generic force field for molecular simulations J. Phys. Chem. 94 8897 8909 10.1021/j100389a010
29. 3 Langmuir 25 3618 3626 1:CAS:528:DC%2BD1MXitVOmsbg%3D 10.1021/la803788u
30. A.R. Millward O.M. Yaghi 2005 Metal organic frameworks with exceptionally high capacity for storage of carbon dioxide at room temperature J. Am. Chem. Soc. 127 17998 17999 1:CAS:528:DC%2BD2MXht1GktLnJ 10.1021/ja0570032 (Pubitemid 43038450)
31. Morton, A.: First climate refugees start move to new island home. The Age (2009)
32. A.L. Myers P.A. Monson 2002 Adsorption in porous materials at high pressure: theory and experiment Langmuir 18 10261 10273 1:CAS:528:DC%2BD38XovFyns7g%3D 10.1021/la026399h
33. NIST: Computational chemistry comparison and benchmark database. http://srdata.nist.gov/cccbdb (2006). Accessed 13th May 2010
34. D.-Y. Peng D.B. Robinson 1976 A new two-constant equation of state Ind. Eng. Chem. Fundam. 15 59 64 1:CAS:528:DyaE28XmsFChsg%3D%3D 10.1021/i160057a011
35. J.J. Potoff J.I. Siepmann 2001 Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen AIChE J. 47 1676 1682 1:CAS:528:DC%2BD3MXlsVCrt78%3D 10.1002/aic.690470719
36. 2 in metal organic frameworks of different metal centres: grand canonical Monte Carlo simulations compared to experiments Adsorption 13 461 467 1:CAS:528:DC%2BD2sXhtlKmtr7K 10.1007/s10450-007-9025-5 (Pubitemid 350197831)
37. 2 adsorption: Monte Carlo compared to microcalorimetry experiments. Chem. Commun. 3261-3263 (2007b) (Cambridge, UK) (Pubitemid 47197839)
38. A.K. Rappe C.J. Casewit K.S. Colwell W.A. Goddard W.M. Skiff 2002 UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations J. Am. Chem. Soc. 114 10024 10035 10.1021/ja00051a040
39. M.J. Rosseinsky 2004 Recent developments in metal-organic framework chemistry: design, discovery, permanent porosity and flexibility Microporous Mesoporous Mater. 73 15 30 1:CAS:528:DC%2BD2cXlvVWrur8%3D 10.1016/j.micromeso. 2003.05.001 (Pubitemid 38945992)
40. H. Sun 1998 COMPASS: an ab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds J. Phys. Chem. B 102 7338 7364 1:CAS:528:DyaK1cXlslart7g%3D 10.1021/jp980939v (Pubitemid 128576794)
41. Wax, E.: In flood-prone Bangladesh, a future that floats. The Washington Post (2007)
42. 2 adsorbing materials (in preparation)
43. B.A. Wells Z. Liang M. Marshall A.L. Chaffee 2009 Modeling gas adsorption in metal organic frameworks Energy Procedia 1 1273 1280 1:CAS:528: DC%2BD1MXht1yru7zN 10.1016/j.egypro.2009.01.167
44. O.M. Yaghi M. O'Keeffe N.W. Ockwig H.K. Chae M. Eddaoudi J. Kim 2003 Reticular synthesis and the design of new materials Nature 423 705 714 1:CAS:528:DC%2BD3sXksV2itro%3D 10.1038/nature01650 (Pubitemid 36735687)
45. Q. Yang C. Zhong 2006 Molecular simulation of carbon dioxide/methane/ hydrogen mixture adsorption in metal organic frameworks J. Phys. Chem. B 110 17776 17783 1:CAS:528:DC%2BD28Xot1Cgs7g%3D 10.1021/jp062723w (Pubitemid 44555447)
46. 2 from flue gases in Cu-BTC metal-organic framework AIChE J. 53 2832 2840 1:CAS:528:DC%2BD2sXht1KmsLvI 10.1002/aic.11298 (Pubitemid 350074577)
47. 2 storage in metal organic frameworks J. Phys. Chem. C 112 1562 1569 1:CAS:528:DC%2BD1cXmtFOmtw%3D%3D 10.1021/jp077387d (Pubitemid 351288268)
48. 2 adsorption in metal-organic frameworks via occupation of open-metal sites by coordinated water molecules Chem. Mater. 21 1425 1430 1:CAS:528:DC%2BD1MXjtlensr4%3D 10.1021/cm900049x