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Dehydration dynamics of bikitaite: Part II. Ab initio molecular dynamics study

  • Chiara Ceriani , Ettore Fois , Aldo Gamba , Gloria Tabacchi , Orazio Ferro , Simona Quartieri and Giovanna Vezzalini EMAIL logo
Published/Copyright: March 28, 2015
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American Mineralogist
From the journal American Mineralogist Volume 89 Issue 1

Abstract

High-temperature behavior and the process of thermal dehydration in the natural zeolite bikitaite have been studied by ab initio molecular dynamics simulations, and favorably compared with the X-ray powder diffraction data presented in Part I of this work (Ferro et al. 2003). The microscopic dynamical behavior of the extraframework species (water molecules and Li cations) has been characterized as a function of temperature. Two regimes have been detected, and the transition is characterized by the breaking of the one-dimensional water chain typical of bikitaite at room temperature. The elementary steps for the diffusion of water inside the bikitaite channels have been studied by means of a rare-events-sampling technique (Bluemoon Ensemble). The activation free-energy for a site-to-site water jump has been calculated and a mechanism for the dehydration process is proposed.

Received: 2003-2-11
Accepted: 2003-7-18
Published Online: 2015-3-28
Published in Print: 2004-1-1

© 2015 by Walter de Gruyter Berlin/Boston

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  1. Indialite in xenolithic rocks from Somma-Vesuvius volcano (Southern Italy): Crystal chemistry and petrogenetic features
  2. Coexisting chromian omphacite and diopside in tremolite schist from the Chugoku Mountains, SW Japan: The effect of Cr on the omphacite-diopside immiscibility gap
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  10. Pyribole evolution during tremolite synthesis from oxides
  11. Solution calorimetric determination of the enthalpies of formation of NH4-bearing minerals buddingtonite and tobelite
  12. Dehydration dynamics of bikitaite: Part I. In situ synchrotron powder X-ray diffraction study
  13. Dehydration dynamics of bikitaite: Part II. Ab initio molecular dynamics study
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https://doi.org/10.2138/am-2004-0113

Articles in the same Issue

  1. Indialite in xenolithic rocks from Somma-Vesuvius volcano (Southern Italy): Crystal chemistry and petrogenetic features
  2. Coexisting chromian omphacite and diopside in tremolite schist from the Chugoku Mountains, SW Japan: The effect of Cr on the omphacite-diopside immiscibility gap
  3. 2111 biopyribole intermediate between pyroxene and amphibole: Artifact or natural product?
  4. Coexisting clinopyroxene/spinel and amphibole/spinel symplectites in metatroctolites from the Buck Creek ultramafic body, North Carolina Blue Ridge
  5. The T-X dependence of the isosymmetric displacive phase transition in synthetic Fe3+-Al zoisite: A temperature-dependent infrared spectroscopy study
  6. A kinetic study of the exsolution of pentlandite (Ni,Fe)9S8from the monosulfide solid solution (Fe,Ni)S
  7. Single-crystal plagioclase feldspar dissolution rates measured by vertical scanning interferometry
  8. A simple empirical method for high-quality electron microprobe analysis of fluorine at trace levels in Fe-bearing minerals and glasses
  9. Constraints on mingling of crystal populations from off-center zoning profiles: A statistical approach
  10. Pyribole evolution during tremolite synthesis from oxides
  11. Solution calorimetric determination of the enthalpies of formation of NH4-bearing minerals buddingtonite and tobelite
  12. Dehydration dynamics of bikitaite: Part I. In situ synchrotron powder X-ray diffraction study
  13. Dehydration dynamics of bikitaite: Part II. Ab initio molecular dynamics study
  14. Phosphate mineral associations in the Cañada pegmatite (Salamanca, Spain): Paragenetic relationships, chemical compositions, and implications for pegmatite evolution
  15. An improved equation for crystal size distribution in second-phase influenced aggregates
  16. Vibrational spectroscopy of pyrope-majorite garnets: Structural implications
  17. The modulated crystal structure of antigorite: The m = 17 polysome
  18. Structural variations in mercurian tetrahedrite
  19. A computational investigation of the Al/Fe/Mg order-disorder behavior in the dioctahedral sheet of phyllosilicates
  20. Investigation of Al/Si ordering in tetrahedral phyllosilicate sheets by Monte Carlo simulation
  21. Equations of state of ZrSiO4phases in the upper mantle
  22. High pressure behavior, transformation and crystal structure of synthetic iron-free pigeonite
  23. In situ determination of the compressibility of synthetic pure zircon (ZrSiO4) and the onset of the zircon-reidite phase transition
  24. Halite-sylvite thermoelasticity
  25. Spiral growth of grossular under hydrothermal conditions
  26. Incomplete retention of radiation damage in zircon from Sri Lanka
  27. Shirozulite, KMn32+(Si3Al)O10(OH)2, a new manganese-dominant trioctahedral mica: Description and crystal structure
  28. Novel phase transition in orthoenstatite
  29. In situ observation of the thermal decomposition of weddelite by heating stage environmental scanning electron microscopy
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