Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
권호 표지
DOI QR코드

DOI QR Code

Molecular Dynamics Simulation Studies of Zeolite A. VIII. Structure and Dynamics of Na+ ions in a Non-Rigid Dehydrated Zeolite-A Framework

  • Published : 1999.05.20
Download PDF
⟨ Previous Next ⟩

Abstract

A molecular dynamics simulation study on the structure and dynamics of Na+ ions in non-rigid dehydrated Na12-A zeolite framework at 298.15 K was conducted using the same method reported in previous studies on rigid and non-rigid Na12-A zeolite frameworks. The agreement between the experimental and calculated results for the zeolite-A framework atoms of structural parameters for non-rigid dehydrated Na12-A zeolite is generally quite good, and for the adsorbed Na+ions the agreement is acceptable. The calculated bond lengths are generally in good agreement with the experimental results and other theoretical data. The calculated IR spectrum by Fourier transform of the total dipole moment autocorrelation function shows two major peaks around 2700 cm-1 and 7000 cm-1. The former appeared in the calculated IR spectra of non-rigid zeolite-A framework only system and the latter remains unexplained except, perhaps, indicating a new formation of a vibrational mode of the framework due to the adsorption of Na+ ions. The peaks above 6200-6800 cm-1 in non-rigid dehydrated Nal2-A zeolite are much larger than those in non-rigid dehydrated H12-A zeolite.

Keywords

References

  1. J. Am. Chem. Soc. v.113 Nicholas, J. B.;Hopfinger, A. J.;Trouw, F. R.;Iton, L. X.
  2. J. Phys. Chem. B v.101 Faux, D. A.;Smith, W.;Forester, T. R.
  3. J. Am. Chem. Soc. v.102 Pluth, J. J.;Smith, J. V.
  4. J. Phys. Chem. v.77 Yanagida, R. Y.;Amaro, A. A.;Seff, K.
  5. Bull. Korean Chem. Soc. v.19 In Table 2, T-O-T and O-T-O bond angle bending energies should be replaced by each other Lee, S. H.;Choi, S. G.
  6. Bull. Korean Chem. Soc. v.20 Lee, S. H.;Choi, S. G.
  7. Bull. Korean Chem. Soc. v.13 Moon, G. K.;Choi, S. G.;Kim, H. S.;Lee, S. H.
  8. Bull. Korean Chem. Soc. v.14 Moon, G. K.;Choi, S. G.;Kim, H. S.;Lee, S. H.
  9. J. Phys. Chem. v.98 Lee, S. H.;Moon, G. K.;Choi, S. G.;Kim, H. S.
  10. Mol. Sim. v.17 In Figs. 2, 3, 4, and 5, NH₄(2) and NH₄(3) should be replaced by each other Choi, S. G.;Lee, S. H.
  11. J. Phys. Chem. B v.101 Lee, S. H.;Choi, S. G.
  12. Proc. R. Soc. London v.A373 de Leeuw, S. W.;Perram, J. W.;Smith, E. R.
  13. Comput. Phys. Commun. v.25 Anastasiou, N.;Fincham, D.
  14. Comput. Phys. Commun. v.62 Chynoweth, S.;Klomp, U. C.;Scales, L. E.
  15. Reine. Angew. Math. v.Ⅳ Gauss, K. F.
  16. Numerical initial value problems in ordinary differential equation Gear, C. W.
  17. Thermal Vibrations in Crystallography Willis, B. T. M.;Pryor, A. W.
  18. Thermal Ellipsoid Plot Program; ORNL-3794 ORTEP: A FORTRAN Johnson, C. K.
  19. Mol. Sim. v.1 Jackson, R. A.;Catlow, C. R. A.
  20. J. Chem. Phys. v.74 Behrens, P. H.;Wilson, K. R.