- Email: [email protected]
16-P-19 - Lattice-dynamical calculations for zeolites of natrolite group
268 1 6 - P - 1 8 - T h e mutual influence of dynamic processes acting in different
time scales S. Fritzsche a, R. Haberlandt a, A. Schfiring a and M. Wolfsberg b
a University Leipzig, Institute for Theoretical Physics, Leipzig, Germany," b Institute for Surface and Interface Science, University of California, Irvine, USA. Diffusion and relaxation processes of different nonspherical guest molecules in zeolites are examined by MD simulations with rigid and flexible lattice and molecules. Interrelations between such processes are studied by different tools, e.g. correlation functions. The results show that there exsist cases where a strong mutual influence can be found and others in which there is only small influence.
1 6 - P - 1 9 - Lattice-dynamical calculations for zeolites of natrolite group S.V. Goryainov (a) and M.B. Smirnov (b)
a Institute of Mineralogy and Petrography, Novosibirsk-90, Russia, [email protected] b Institute for Silicate Chemistry, St. Petersburg-155, Russia, [email protected] Lattice-dynamical calculations for unit cells of natrolite and edingtonite were performed. It was shown that strongest Raman bands of natrolite at 534 cm z and edingtonite at 530 cm 1 are related to breathing modes of 4-membered rings. Assignment of vibrational spectra of used zeolites, presented here for symmetric modes of natrolite, may provide a base for interpretation of vibrations in other zeolites. Calculated natrolite crystal structure exhibits instability at about 5.5 GPa, which corresponds to amorphization observed at pressure range of 4-7 GPa.
16-P-20 - Kinetic modelling of the dynamic interaction between NO and N20 over Cu-ZSM5 R. Pirone a, P. Ciambelli b, A. Di Benedetto a, B. Palella c and G. Russo a
~lstituto di Ricerche sulla Combustione, CNR, Napoli, Italy- [email protected]; bDipartimento di Ingegneria Chimica e Alimentare, Universit~ di Salerno, Fisciano, Italy," ~Dipartimento di Ingegneria Chimica, Universit~ di Napoli "Federico II", Napoli, Italy. Spontaneous and isothermal oscillations of N20 decomposition rate have been observed in Cu-ZSM5. In the presence of NO, oscillations desappear and the overall reaction rate significantly increases. A kinetic model has been developed to describe this phenomenom proposing a redox mechanism which describes the interaction between NO and N20 over CuZSM5.
time scales S. Fritzsche a, R. Haberlandt a, A. Schfiring a and M. Wolfsberg b
a University Leipzig, Institute for Theoretical Physics, Leipzig, Germany," b Institute for Surface and Interface Science, University of California, Irvine, USA. Diffusion and relaxation processes of different nonspherical guest molecules in zeolites are examined by MD simulations with rigid and flexible lattice and molecules. Interrelations between such processes are studied by different tools, e.g. correlation functions. The results show that there exsist cases where a strong mutual influence can be found and others in which there is only small influence.
1 6 - P - 1 9 - Lattice-dynamical calculations for zeolites of natrolite group S.V. Goryainov (a) and M.B. Smirnov (b)
a Institute of Mineralogy and Petrography, Novosibirsk-90, Russia, [email protected] b Institute for Silicate Chemistry, St. Petersburg-155, Russia, [email protected] Lattice-dynamical calculations for unit cells of natrolite and edingtonite were performed. It was shown that strongest Raman bands of natrolite at 534 cm z and edingtonite at 530 cm 1 are related to breathing modes of 4-membered rings. Assignment of vibrational spectra of used zeolites, presented here for symmetric modes of natrolite, may provide a base for interpretation of vibrations in other zeolites. Calculated natrolite crystal structure exhibits instability at about 5.5 GPa, which corresponds to amorphization observed at pressure range of 4-7 GPa.
16-P-20 - Kinetic modelling of the dynamic interaction between NO and N20 over Cu-ZSM5 R. Pirone a, P. Ciambelli b, A. Di Benedetto a, B. Palella c and G. Russo a
~lstituto di Ricerche sulla Combustione, CNR, Napoli, Italy- [email protected]; bDipartimento di Ingegneria Chimica e Alimentare, Universit~ di Salerno, Fisciano, Italy," ~Dipartimento di Ingegneria Chimica, Universit~ di Napoli "Federico II", Napoli, Italy. Spontaneous and isothermal oscillations of N20 decomposition rate have been observed in Cu-ZSM5. In the presence of NO, oscillations desappear and the overall reaction rate significantly increases. A kinetic model has been developed to describe this phenomenom proposing a redox mechanism which describes the interaction between NO and N20 over CuZSM5.