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Modeling Lattice Dynamics and Heat Capacities of Zeolites

[+] Author Affiliations
Abraham Greenstein, Yeny Hudiono, Sankar Nair, Samuel Graham

Georgia Institute of Technology

Paper No. IMECE2006-14168, pp. 415-421; 7 pages
  • ASME 2006 International Mechanical Engineering Congress and Exposition
  • Heat Transfer, Volume 1
  • Chicago, Illinois, USA, November 5 – 10, 2006
  • Conference Sponsors: Heat Transfer Division
  • ISBN: 0-7918-4784-5 | eISBN: 0-7918-3790-4
  • Copyright © 2006 by ASME


A theoretical study of the heat capacities of Quartz, zeolite MTT, and zeolite MFI is presented. The technique used to calculate the heat capacity can be applied to a many dielectrics, even those that are highly anisotropic, with complex crystal structures. For the aforementioned materials the assumptions used in Debye theory are too restrictive, the methodology presented in this paper uses a full set of dispersion relations obtained from atomistic simulation. Agreement with experiment for all materials studied is excellent, with the exceptions of temperature regions where phase transitions occur. The methodology that is used was developed with thermal conductivity in mind. It is hoped that this model will be smoothly incorporated into future conductivity models. Additionally, the effect of Al substitution on the heat capacity of MFI is investigated. It is predicted that aluminum substitution has a miniscule effect on the heat capacity of MFI.

Copyright © 2006 by ASME



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