Structures and dynamics of CO2 molecules in zeolitic imidazolate frameworks-8: Molecular dynamics simulations using ab initio fitted interactions and generic force fields

Journal of Computational and Theoretical Nanoscience

Volumn 10, Issue 1, 2013, Pages 227-231

  Puphasuk, P ^a,b   Remsungnen, T ^b  

^a Mahidol University   (Thailand)

^b Khon Kaen University   (Thailand)

Author keywords

Ab Initio fitted parameters; Adsorption site; Diffusion coefficient; Zeolitic imidazolate frameworks

Indexed keywords

AB INITIO; ADSORPTION SITE; DYNAMICAL PROPERTIES; EXPERIMENTAL VALUES; INTERMOLECULAR INTERACTIONS; MOLECULAR DYNAMICS SIMULATIONS; SELF-DIFFUSION COEFFICIENTS; ZEOLITIC IMIDAZOLATE FRAMEWORKS;

ATOMS; DIFFUSION; MOLECULAR DYNAMICS; MOLECULES;

CARBON DIOXIDE;

EID: 84876542630     PISSN: 15461955     EISSN: 15461963     Source Type: Journal    
DOI: 10.1166/jctn.2013.2683     Document Type: Article

References (32)

1. J. R. Li, Y. Ma, M. C. McCarthy, J. Sculley, J. Yu, H. K. Jeong, P. B. Balbuena, and H. C. Zhou, Coord. Chem. Rev. 255, 1791 (2010).
2. B. Arstad, H. Fjellvåg, K. O. Kongshaug, O. Swang, and R. Blom, Adsorption 14, 755 (2008).
3. H. Yang, Z. Xu, M. Fan, R. Gupta, R. B. Slimane, A. E. Bland, and I. Wright, J. Envi. Sci. 20, 14 (2008).
4. A. Sayari, Y. Belmabkhout, and R. Serna-Guerrero, Chem. Eng. J. 171, 760 (2001).
5. Q. M. Wang, D. Shen, M. Bulow, M. L. Lau, S. Deng, F. R. Fitch, N. O. Lemcoff, and J. Semanscin, Micropor. Mesopor. Mater. 55, 217 (2002).
6. A. R. Millward and O. M. Yaghi, J. Am. Chem. Soc. 127, 17998 (2005).
7. Q. Yang, C. Zhong, and J. F. Chen, J. Phys. Chem. C 112, 1562 (2008).
8. C. M. Lu, J. Liu, K. Xiao, and A. T. Harri, Chem. Eng. J. 156, 465 (2010).
9. K. S. Park, Z. Ni, A. P. Côtè, J. Y. Choi, R. Huang, F. J. Uribe-Romo, H. K. Chae, M. O'Keeffe, and O. M. Yaghi, Proc. Natl. Acad. Sci. USA 103, 10186 (2006).
10. X. C. Huang, Y. Y. Lin, J. P. Zhang, and X. M. Chen, Angew. Chem. Int. Ed. 45, 1557 (2006).
11. S. K. Nune, P. K. Thallapally, A. Dohnalkova, C. M. Wang, J. Liu, and G. J. Exarhos, Chem. Commun. 46, 4878 (2010).
12. S. R. Venna and M. A. Carreon, J. Am. Chem. Soc. 132, 76 (2010).
13. H. Wu, W. Zhou, and T. Yildirim, J. Am. Chem. Soc. 120, 5314 (2007).
14. M. Zhou, Q. Wang, L. Zhang, Y. C. Liu, and Y. Kang, J. Phys. Chem. B 113, 11049 (2009).
15. M. T. Luebbers, T. Wu, L. Shen, and R. I. Masel, Langmuir 26, 15625 (2010).
16. Y. Liu, H. Liu, Y. Hu, and J. Jiang, J. Phys. Chem. B 114, 2820 (2010).
17. D. Liu, C. Zheng, Q. Yang, and C. Zhong, J. Phys. Chem. C 113, 5004 (2009).
18. H. Wu, J. M. Simmons, G. Srinivas, W. Zhou, and T. Yildirim, J. Phys. Chem. Lett. 1, 1946 (2010).
19. D. Fairen-Jimenez, S. A. Moggach, M. T. Wharmby, P. A. Wright, S. Parsons, and T. Düren, J. Am. Chem. Soc. 133, 8900 (2011).
20. C. Gücüyener, J. Van Den Bergh, J. Gascon, and F. Kapteijn, J. Am. Chem. Soc. 132, 17704 (2010).
21. H. Bux, A. Feldhoff, J. Cravillon, M. Wiebcke, Y. S. Li, and J. Caro, Chem. Mater. 23, 2262 (2011).
22. L. Hertäg, H. Bux, J. Caro, C. Chmelik, T. Remsungen, M. Knauth, and S. Fritzsche, J. Membr. Sci. 377, 36 (2011).
23. A. Battisti, S. Taioli, and G. Garberoglio, Micropor. Mesopor. Mater. 143, 46 (2011).
24. Y. Duan, C. Wu, S. Chowdhury, M. C. Lee, G. Xiong, W. Zhang, R. Yang, P. Cieplak, R. Luo, T. Lee, J. Caldwell, J. Wang, and P. Kollman, J. Comp. Chem. 24, 1999 (2003).
25. S. L. Mayo, B. D. Olafson, and W. A. Goddard, III, J. Phys. Chem. 94, 8897 (1990).
26. A. K. Rapp, C. J. Casewit, K. S. Colwell, W. A. Goddardd, and W. M. Skiff, J. Am. Chem. Soc. 114, 10024 (1992).
27. R. J. Woods and R. Chapelle, J. Mol. Struct. 527, 149 (2000).
28. C. S. Murthy, K. Singer, and I. R. Mcdonald, Mol. Phys. 44, 135 (1981).
29. P. Puphasuk and T. Remsungnen, J. Comput. Theor. Nanosci. 9, 889 (2012).
30. W. Smith, C. W. Yong, and P. M. Rodger, Molecular Simulation 28, 385 (2002).
31. W. Smith, Molecular Simulation 32, 933 (2006).
32. C. Chmelik, H. Bux, and H. Voß, J. Caro, Chem. Ing. Tech. 83, 104 (2011).