Gas diffusion in a porous organic cage: Analysis of dynamic pore connectivity using molecular dynamics simulations

Journal of Physical Chemistry C

Volumn 118, Issue 24, 2014, Pages 12734-12743

  Holden, Daniel ^a   Jelfs, Kim E ^a,b   Trewin, Abbie ^a,c   Willock, David J ^d   Haranczyk, MacIej ^e   Cooper, Andrew I ^a  

^a UNIVERSITY OF LIVERPOOL   (United Kingdom)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

^c LANCASTER UNIVERSITY   (United Kingdom)

^d CARDIFF UNIVERSITY   (United Kingdom)

^e LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON DIOXIDE; DIFFUSION; MOLECULES;

GAS DIFFUSION; GAS MOLECULES; HOST MODELS; MOLECULAR DYNAMICS SIMULATIONS; PORE CONNECTIVITY; STRUCTURAL FACTOR; TRANSIENT CHANNELS; VOID SPACE;

MOLECULAR DYNAMICS;

EID: 84903179298     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp500293s     Document Type: Article

References (61)

1. Kerry, F. G. Industrial Gas Handbook: Gas Separation and Purification; CRC Press: Boca Raton, FL, 2010.
2. Yaghi, O. M.; O'Keeffe, M.; Ockwig, N. W.; Chae, H. K.; Eddaoudi, M.; Kim, J. Reticular synthesis and the design of new materials Nature 2003, 423, 705-714
3. Côté, A. P.; Benin, A. I.; Ockwig, N. W.; O'Keeffe, M.; Matzger, A. J.; Yaghi, O. M. Porous, crystalline, covalent organic frameworks Science 2005, 310, 1166-1170
4. Jiang, J.-X.; Su, F.; Trewin, A.; Wood, C. D.; Campbell, N. L.; Niu, H.; Dickinson, C.; Ganin, A. Y.; Rosseinsky, M. J.; Khimyak, Y. Z.; Cooper, A. I. Conjugated microporous poly(aryleneethynylene) networks Angew. Chem., Int. Ed. Engl. 2007, 46, 8574-8578
5. Tozawa, T.; Jones, J. T. A.; Swamy, S. I.; Jiang, S.; Adams, D. J.; Shakespeare, S.; Clowes, R.; Bradshaw, D.; Hasell, T.; Chong, S. Y.; Tang, C.; Thompson, S.; Parker, J.; Trewin, A.; Bacsa, J.; Slawin, A. M. Z.; Steiner, A.; Cooper, A. I. Porous organic cages Nat. Mater. 2009, 8, 973-978
6. Zhang, G.; Presly, O.; White, F.; Oppel, I. M.; Mastalerz, M. A permanent mesoporous organic cage with an exceptionally high surface area Angew. Chem., Int. Ed. 2014, 53, 1-6
7. Mastalerz, M. One-pot synthesis of a shape-persistent endo-functionalised nano-sized adamantoid compound Chem. Commun. 2008, 4756-4758
8. Zhang, G.; Mastalerz, M. Organic cage compounds-From shape-persistency to function Chem. Soc. Rev. 2014, 43, 1934-1947
9. Krishna, R.; van Baten, J. M. In silico screening of metal-organic frameworks in separation applications Phys. Chem. Chem. Phys. 2011, 13, 10593-10616
10. Jensen, N. K.; Rufford, T. E.; Watson, G.; Zhang, D. K.; Chan, K. I.; May, E. F. Screening zeolites for gas separation applications involving methane, nitrogen, and carbon dioxide J. Chem. Eng. Data 2012, 57, 106-113
11. First, E. L.; Gounaris, C. E.; Wei, J.; Floudas, C. A. Computational characterization of zeolite porous networks: An automated approach Phys. Chem. Chem. Phys. 2011, 13, 17339-17358
12. 2 adsorption in silica zeolites: The impact of pore size and shape J. Phys. Chem. B 2002, 106, 8367-8375
13. Lin, L.-C.; Berger, A. H.; Martin, R. L.; Kim, J.; Swisher, J. A.; Jariwala, K.; Rycroft, C. H.; Bhown, A. S.; Deem, M. W.; Haranczyk, M.; Smit, B. In silico screening of carbon-capture materials Nat. Mater. 2012, 11, 633-641
14. Parkes, M. V.; Staiger, C. L.; Perry, J. J., IV; Allendorf, M. D.; Greathouse, J. A. Screening metal-organic frameworks for selective noble gas adsorption in air: Effect of pore size and framework topology Phys. Chem. Chem. Phys. 2013, 15, 9093
15. Keskin, S.; Sholl, D. S. Screening metal-organic framework materials for membrane-based methane/carbon dioxide separations J. Phys. Chem. C 2007, 111, 14055-14059
16. Wilmer, C. E.; Leaf, M.; Lee, C. Y.; Farha, O. K.; Hauser, B. G.; Hupp, J. T.; Snurr, R. Q. Large-scale screening of hypothetical metal-organic frameworks Nat. Chem. 2012, 4, 83-89
17. Yang, Z.; Peng, X.; Cao, D. Carbon dioxide capture by PAFs and an efficient strategy to fast screen porous materials for gas separation J. Phys. Chem. C 2013, 117, 8353-8364
18. Sikora, B. J.; Wilmer, C. E.; Greenfield, M. L.; Snurr, R. Q. Thermodynamic analysis of Xe/Kr selectivity in over 137 000 hypothetical metal-organic frameworks Chem. Sci. 2012, 3, 2217
19. 2 in ZIF-8 ChemPhysChem 2012, 13, 3449-3452
20. Atwood, J. L.; Barbour, L. J.; Jerga, A.; Schottel, B. L. Guest transport in a nonporous organic solid via dynamic van der Waals cooperativity Science 2002, 298, 1000-1002
21. Atwood, J. L.; Barbour, L. J.; Jerga, A. Storage of methane and freon by interstitial van der Waals confinement Science 2002, 296, 2367-2369
22. Horike, S.; Shimomura, S.; Kitagawa, S. Soft porous crystals Nat. Chem. 2009, 1, 695-704
23. Barbour, L. J. Crystal porosity and the burden of proof Chem. Commun. 2006, 1163-1168
24. Zhao, L.; Yang, Q.; Ma, Q.; Zhong, C.; Mi, J.; Liu, D. A force field for dynamic Cu-BTC metal-organic framework J. Mol. Model. 2011, 17, 227-234
25. Xue, C.; Zhong, C. Molecular simulation study of hexane diffusion in dynamic metal-organic frameworks Chin. J. Chem. 2009, 27, 472-478
26. Smit, B.; Maesen, T. L. M. Towards a molecular understanding of shape selectivity Nature 2008, 451, 671-678
27. Demontis, P.; Suffritti, G. B. Structure and dynamics of zeolites investigated by molecular dynamics Chem. Rev. 1997, 97, 2845-2878
28. Combariza, A. F.; Sastre, G.; Corma, A. Propane/propylene diffusion in zeolites: Framework dynamics J. Phys. Chem. C 2009, 113, 11246-11253
29. Barrer, R. M.; Shanson, V. H. Dianin's compound as a zeolitic sorbent J. Chem. Soc., Chem. Commun. 1976, 333
30. Holst, J. R.; Trewin, A.; Cooper, A. I. Porous organic molecules Nat. Chem. 2010, 2, 915-920
31. Sozzani, P.; Comotti, A.; Bracco, S.; Simonutti, R. A family of supramolecular frameworks of polyconjugated molecules hosted in aromatic nanochannels Angew. Chem., Int. Ed. 2004, 43, 2792-2797
32. Dalgarno, S. J.; Thallapally, P. K.; Barbour, L. J.; Atwood, J. L. Engineering void space in organic van der Waals crystals: Calixarenes lead the way Chem. Soc. Rev. 2007, 36, 236-245
33. Lim, S.; Kim, H.; Selvapalam, N.; Kim, K.-J.; Cho, S. J.; Seo, G.; Kim, K. Cucurbit[6]uril: organic molecular porous material with permanent porosity, exceptional stability, and acetylene sorption properties Angew. Chem., Int. Ed. 2008, 47, 3352-3355
34. Schneider, M. W.; Hauswald, H.-J. S.; Stoll, R.; Mastalerz, M. A shape-persistent exo-functionalized [4 + 6] imine cage compound with a very high specific surface area Chem. Commun. 2012, 48, 9861-9863
35. Hasell, T.; Chong, S. Y.; Schmidtmann, M.; Adams, D. J.; Cooper, A. I. Porous organic alloys Angew. Chem., Int. Ed. 2012, 51, 7154-7157
36. Jelfs, K. E.; Cooper, A. I. Molecular simulations to understand and to design porous organic molecules Curr. Opin. Solid State Mater. Sci. 2013, 17, 19-30
37. Nemkevich, A.; Spackman, M. A.; Corry, B. Simulations of guest transport in clathrates of Dianin's compound and hydroquinone Chem.-Eur. J. 2013, 19, 2676-2684
38. Jiang, S.; Jones, J. T. A.; Hasell, T.; Blythe, C. E.; Adams, D. J.; Trewin, A.; Cooper, A. I. Porous organic molecular solids by dynamic covalent scrambling Nat. Commun. 2011, 2, 207-7
39. Hasell, T.; Chong, S. Y.; Jelfs, K. E.; Adams, D. J.; Cooper, A. I. Porous organic cage nanocrystals by solution mixing J. Am. Chem. Soc. 2012, 134, 588-598
40. Jiang, S.; Jelfs, K. E.; Holden, D.; Hasell, T.; Chong, S. Y.; Haranczyk, M.; Trewin, A.; Cooper, A. I. Molecular dynamics simulations of gas selectivity in amorphous porous molecular solids J. Am. Chem. Soc. 2013, 135, 17818-17830
41. Jones, J. T. A.; Hasell, T.; Wu, X.; Bacsa, J.; Jelfs, K. E.; Schmidtmann, M.; Chong, S. Y.; Adams, D. J.; Trewin, A.; Schiffman, F.; Cora, F.; Slater, B.; Steiner, A.; Day, G. M.; Cooper, A. I. Modular and predictable assembly of porous organic molecular crystals Nature 2011, 474, 367-371
42. Reiss, P.; Chen, L.; Holden, D.; Jelfs, K. E.; Chong, S. Y.; Hasell, T.; Thomas, K. M.; Armstrong, J. A.; Bell, J.; Busto, J.; Raymond, N.; Liu, J.; Strachan, D. M.; Thallapally, P. K.; Cooper, A. I. Submitted.
43. Wenliang, L.; Zhang, J. Multiscale simulation of pollution gases adsorption in porous organic cage CC3 J. Comput. Chem. 2014, 35, 174-180
44. Mitra, T.; Jelfs, K. E.; Schmidtmann, M.; Ahmed, A.; Chong, S. Y.; Adams, D. J.; Cooper, A. I. Molecular shape sorting using molecular organic cages Nat. Chem. 2013, 5, 276-281
45. Holden, D.; Jelfs, K. E.; Cooper, A. I.; Trewin, A.; Willock, D. J. Bespoke force field for simulating the molecular dynamics of porous organic cages J. Phys. Chem. C 2012, 116, 16639-16651
46. Potoff, J. J.; Siepmann, J. I. Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen AIChE J. 2004, 47, 1676-1682
47. Beniere, F. M.; Boutin, A.; Simon, J. M.; Fuchs, A. H.; de Feraudy, M. F.; Torchet, G. Molecular dynamics study of the phase transitions in sulfur hexafluoride clusters of various size J. Phys. Chem. 1993, 97, 10472-10477
48. Vitillo, J. G. J.; Ricchiardi, G. G.; Spoto, G. G.; Zecchina, A. A. Theoretical maximal storage of hydrogen in zeolitic frameworks Phys. Chem. Chem. Phys. 2005, 7, 3948-3954
49. Mesli, F.; Mahboub, R.; Mahboub, M. Molecular dynamics comparative study of methane-nitrogen and methane-nitrogen-ethane systems Arab. J. Chem. 2011, 4, 211-222
50. Smith, W.; Forester, T. R. DL-POLY-2.0: A general-purpose parallel molecular dynamics simulation package J. Mol. Graph. 1996, 14, 136-141
51. Forester, T. R.; Smith, W. Bluemoon simulations of benzene in silicalite-1. Prediction of free energies and di†usion coefficients J. Chem. Soc., Faraday Trans. 1997, 93, 3249-3257
52. Forester, T. R.; Smith, W. THE DL POLY 2 USER MANUAL; Daresbury Laboratory: Daresbury, U.K., 2000.
53. Sun, H. Ab initio calculations and force field development for computer simulation of polysilanes Macromolecules 1995, 28, 701-702
54. Melchionna, S.; Ciccotti, G.; Lee Holian, B. Hoover NPT dynamics for systems varying in shape and size Mol. Phys. 1993, 78, 533-544
55. Skoulidas, A. I.; Sholl, D. S. Molecular dynamics simulations of self-diffusivities, corrected diffusivities, and transport diffusivities of light gases in four silica zeolites to assess influences of pore shape and connectivity J. Phys. Chem. A 2003, 107, 10132-10141
56. Willems, T. F.; Rycroft, C. H.; Kazi, M.; Meza, J. C.; Haranczyk, M. Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials Microporous Mesoporous Mater. 2012, 149, 134-141
57. http://www.ccdc.cam.ac.uk/products/csd/radii.
58. https://wci.llnl.gov/codes/visit/.
59. Pinheiro, M.; Martin, R. L.; Rycroft, C. H.; Haranczyk, M. High accuracy geometric analysis of crystalline porous materials CrystEngComm 2013, 15, 7531
60. Evans, J. D.; Huang, D. M.; Hill, M. R.; Sumby, C. J.; Thornton, A. W.; Doonan, C. J. Feasibility of mixed matrix membrane gas separations employing porous organic cages J. Phys. Chem. C 2014, 118, 1523-1529
61. Hasell, T.; Culshaw, J. L.; Chong, S. Y.; Schmidtmann, M.; Little, M. A.; Jelfs, K. E.; Pyzer-Knapp, E. O.; Shepherd, H.; Adams, D. J.; Day, G. M.; Cooper, A. I. Controlling the crystallization of porous organic cages: Molecular analogs of isoreticular frameworks using shape-specific directing solvents J. Am. Chem. Soc. 2014, 136, 1438-1448