Grand-canonical monte carlo and molecular-dynamics simulations of carbon-dioxide and carbon-monoxide adsorption in zeolitic imidazolate framework materials

Journal of Physical Chemistry C

Volumn 114, Issue 5, 2010, Pages 2171-2178

  Sirjoosingh, Andrew ^a   Alavi, Saman ^a   Woo, Tom K ^a  

^a UNIVERSITY OF OTTAWA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

APERTURE SIZES; BENZENE RING; CANONICAL MONTE CARLO; CO ADSORPTION; DIFFUSION RATE; FORCE FIELDS; IMIDAZOLATE; MOLECULAR DYNAMICS SIMULATIONS; UNIT CELLS;

ADSORPTION; ADSORPTION ISOTHERMS; BENZENE; BINDING SITES; BIOCHEMISTRY; DIFFUSION; MONTE CARLO METHODS; NUCLEAR ENERGY; POTENTIAL ENERGY; PROBABILITY DISTRIBUTIONS;

BINDING ENERGY;

EID: 77249094683     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp908058n     Document Type: Article

References (25)

1. Chen, B. L.; Ma, S. Q.; Zapata, F.; Fronczek, F. R.; Lobkovsky, E. B.; Zhou, H. C. Inorg. Chem. 2007, 46, 1233.
2. Millward, A. R.; Yahghi, O. M. J. Am. Chem. Soc. 2005, 127, 17998.
3. Dybtsev, D. N.; Chun, H.; Yoon, S. H.; Kim, D.; Kim, K. J. Am. Chem. Soc. 2004, 126, 32.
4. Natesakhawat, S.; Culp, J. T.; Matranga, C.; Bockrath, B. J. Phys. Chem. C 2007, 111, 1055.
5. Llewellyn, P. L.; Bourelly, S.; Serre, C.; Filinchuk, Y.; Férey, G. Angew. Chem., Int. Ed. 2006, 45, 7751.
6. Greathouse, J. A.; Allendorf, M. D. J. Phys. Chem. C 2008, 112, 5795-5802.
7. Greathouse, J. A.; Allendorf, M. D. J. Am. Chem. Soc. 2008, 128, 10678-10679.
8. Yang, Q.; Zhong, C.; Chen, J.-F. J. Phys. Chem. C 2008, 112, 1562-1569.
9. Yang, Q.; Zhong, C. J. Phys. Chem. B 2006, 110, 17776-17783.
10. Banerjee, R.; Phan, A.; Wang, B.; Knobler, C.; Furukawa, H.; OKeeffe, M.; Yaghi, O. M. Science 2008, 319, 939-943.
11. Wang, B.; Côté, A. P.; Furukawa, H.; OKeeffe, M.; Yaghi, O. M. Nature (London) 2008, 453, 207-211.
12. Banerjee, R.; Furukawa, H.; Britt, D.; Knobler, C.; OKeeffe, M.; Yaghi, O. M. J. Am. Chem. Soc. 2009, 131, 3875-3877.
13. Liu, D.; Zheng, C.; Yang, Q.; Zhong, C. J. Phys. Chem. C 2009, 113, 5004-5009.
14. Snurr, R. Q.; Bell, A. T.; Theodorou, D. N. J. Phys. Chem. 1993, 97, 13742-13752.
15. Maginn, E. J.; Bell, A. T.; Theodorou, D. N. J. Phys. Chem. 1995, 99, 2057-2079.
16. Smit, B.; Maesen, T. L. M. Chem. Rev. 2008, 108, 4125-4184.
17. Frenkel, D.; Smit, B. Understanding Molecular Simulation; Academic Press: San Diego, 2000.
18. Smith, J. M.; Van Ness, H. C. Introduction to Chemical Engineering Thermodynamics, 4th Ed.; McGraw Hill: New York, 1987.
19. Span, R.; Wagner, W. J. Phys. Chem. Data 1996, 25, 1509.
20. DLPOLY 2.18; Forester, T. R.,; Smith, W., Eds.; CCLRC, Daresbury Laboratory: Daresbury, UK, 1995.
21. Nosé, S. J. Chem. Phys. 1984, 81, 511.
22. Hoover, W. G. Phys. Rev. A 1985, 31, 1695.
23. Melchionna, S.; Ciccotti, G.; Holian, B. L. Mol. Phys. 1993, 78, 533.
24. Allen M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford Science Publications: Oxford, 1987.
25. Nelson, A. P.; Farha, O. K.; Mulfort, K. L.; Hupp, J. T. J. Am. Chem. Soc. 2009, 131, 458-460.