Molecular simulations of pim-1-like polymers of intrinsic microporosity

Macromolecules

Volumn 44, Issue 17, 2011, Pages 6944-6951

  Larsen, Gregory S ^a   Lin, Ping ^b   Hart, Kyle E ^a   Colina, Coray M ^a  

^a Department of Materials Science and Engineering ^*  (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; CHARACTERISTIC PEAKS; EXPERIMENTAL DATA; METHANE ADSORPTION; MOLECULAR SIMULATIONS; POLYMERS OF INTRINSIC MICROPOROSITIES; SIMULATED SCATTERING; SPACE EFFICIENT; STRUCTURE FACTORS; SURFACE AREA;

ADSORPTION; ADSORPTION ISOTHERMS; CALCULATIONS; METHANE; MICROPOROSITY; PORE SIZE; SURFACE STRUCTURE;

POLYMERS;

EID: 80052466615     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma200345v     Document Type: Article

References (50)

1. McNaught, A. D. and Wilkinson, A. IUPAC Compendium of Chemical Terminology, 2 nd ed. (the "Gold Book"); Blackwell Scientific Publications: Oxford, 1997.
2. Schüth, F., Sing, K. S. W., and Weitkamp, J. Handbook of Porous Solids; Wiley-VCH: Berlin, 2002; Vols. 1-5, p 3191.
3. Morris, R. E.; Wheatley, P. S. Angew. Chem., Int. Ed. 2008, 47 (27) 4966-4981
4. Long, J. R.; Yaghi, O. M. Chem. Soc. Rev. 2009, 38 (5) 1213-1214
5. Duren, T.; Bae, Y. S.; Snurr, R. Q. Chem. Soc. Rev. 2009, 38 (5) 1237-1247
6. Duren, T.; Sarkisov, L.; Yaghi, O. M.; Snurr, R. Q. Langmuir 2004, 20 (7) 2683-2689
7. Germain, J.; Frechet, J. M. J.; Svec, F. Small 2009, 5 (10) 1098-1111
8. Wood, C. D.; Tan, B.; Trewin, A.; Niu, H.; Bradshaw, D.; Rosseinsky, M. J.; Khimyak, Y. Z.; Campbell, N. L.; Kirk, R.; Stockel, E.; Cooper, A. I. Chem. Mater. 2007, 19 (8) 2034-2048
9. Abbott, L. J.; Colina, C. M. Macromolecules 2011, 44 (11) 4511-4519
10. Tsyurupa, M. P.; Davankov, V. A. React. Funct. Polym. 2006, 66 (7) 768-779
11. McKeown, N. B.; Budd, P. M. Chem. Soc. Rev. 2006, 35 (8) 675-683
12. Ghanem, B. S.; Hashem, M.; Harris, K. D. M.; Msayib, K. J.; Xu, M.; Budd, P. M.; Chaukura, N.; Book, D.; Tedds, S.; Walton, A.; McKeown, N. B. Macromolecules 2010, 43 (12) 5287-5294
13. McKeown, N. B.; Budd, P. M. Macromolecules 2010, 43 (12) 5163-5176
14. Carta, M.; Msayib, K. J.; Budd, P. M.; McKeown, N. B. Org. Lett. 2008, 10 (13) 2641-2643
15. Kricheldorf, H. R.; Fritsch, D.; Vakhtangishvili, L.; Lomadze, N.; Schwarz, G. Macromolecules 2006, 39 (15) 4990-4998
16. Gelb, L. D. MRS Bull. 2009, 34 (8) 592-601
17. Theodorou, D. N.; Suter, U. W. Macromolecules 1985, 18 (7) 1467-1478
18. Fang, W.; Zhang, L.; Jiang, J. Mol. Simul. 2010, 36 (12) 992-1003
19. Heuchel, M.; Fritsch, D.; Budd, P. M.; McKeown, N. B.; Hofmann, D. J. Membr. Sci. 2008, 318 (1-2) 84-99
20. Larsen, G. S.; Lin, P.; Siperstein, F. R.; Colina, C. M. Adsorption 2011, 17 (1) 21-26
21. McGreevy, R. L.; Pusztai, L. Mol. Simul. 1988, 1 (6) 359-367
22. Salazar, R.; Gelb, L. D. Langmuir 2007, 23 (2) 530-541
23. Thomson, K. T.; Gubbins, K. E. Langmuir 2000, 16 (13) 5761-5773
24. Pikunic, J.; Clinard, C.; Cohaut, N.; Gubbins, K. E.; Guet, J. M.; Pellenq, R. J. M.; Rannou, I.; Rouzaud, J. N. Langmuir 2003, 19 (20) 8565-8582
25. Hofmann, D.; Fritz, L.; Ulbrich, J.; Schepers, C.; Bohning, M. Macromol. Theory Simul. 2000, 9 (6) 293-327
26. Karayiannis, N. C.; Mavrantzas, V. G.; Theodorou, D. N. Macromolecules 2004, 37 (8) 2978-2995
27. Plimpton, S. J. Comput. Phys. 1995, 117 (1) 1-19
28. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1998, 102 (14) 2569-2577
29. Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. J. Comput. Chem. 2004, 25 (9) 1157-1174
30. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117 (19) 5179-5197
31. Rai, N.; Siepmann, J. I. J. Phys. Chem. B 2007, 111 (36) 10790-10799
32. Wick, C. D.; Stubbs, J. M.; Rai, N.; Siepmann, J. I. J. Phys. Chem. B 2005, 109 (40) 18974-18982
33. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1999, 103 (21) 4508-4517
34. Lee, J.-S.; Wick, C. D.; Stubbs, J. M.; Siepmann, J. I. Mol. Phys. 2005, 103 (1) 99-104
35. Stubbs, J. M.; Potoff, J. J.; Siepmann, J. I. J. Phys. Chem. B 2004, 108 (45) 17596-17605
36. Myers, A. L.; Monson, P. A. Langmuir 2002, 18 (26) 10261-10273
37. Budd, P. M.; McKeown, N. B.; Fritsch, D. Macromol. Symp. 2006, 245-246 (1) 403-405
38. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: New York, 1989.
39. Mondello, M.; Yang, H. J.; Furuya, H.; Roe, R. J. Macromolecules 1994, 27 (13) 3566-3574
40. Le Roux, S.; Petkov, V. J. Appl. Crystallogr. 2010, 43, 181-185
41. McDermott, A. G.; Larsen, G. S.; Budd, P. M.; Colina, C. M.; Runt, J. Macromolecules 2011, 44 (1) 14-16
42. Horvath, G.; Kawazoe, K. J. Chem. Eng. Jpn. 1983, 16 (6) 470-475
43. Pethrick, R. A. Prog. Polym. Sci. 1997, 22 (1) 1-47
44. Gelb, L. D.; Gubbins, K. E. Mol. Phys. 1999, 96 (12) 1795-1804
45. Frenkel, D.; Smit, B. Understanding Molecular Simulation; Academic Press: Orlando, FL, 2001.
46. Duren, T.; Millange, F.; Ferey, G.; Walton, K. S.; Snurr, R. Q. J. Phys. Chem. C 2007, 111 (42) 15350-15356
47. Budd, P. M.; Elabas, E. S.; Ghanem, B. S.; Makhseed, S.; McKeown, N. B.; Msayib, K. J.; Tattershall, C. E.; Wang, D. Adv. Mater. 2004, 16 (5) 456-459
48. Ghanem, B. S.; McKeown, N. B.; Budd, P. M.; Fritsch, D. Macromolecules 2008, 41 (5) 1640-1646
49. McKeown, N. B.; Budd, P. M.; Book, D. Macromol. Rapid Commun. 2007, 28 (9) 995-1002
50. Larsen, G. S.; Siperstein, F. R.; Budd, P. M.; Colina, C. M. Ind. Eng. Chem. Res. 2011, in press.