6533b826fe1ef96bd1283b39

RESEARCH PRODUCT

Modelling of the cation motions in complex system: case of Na-mordenites

Patrick SenetJean-charles GiuntiniFrançois HennGuillaume MaurinS. Devautour

subject

ChemistryThermodynamicsInteratomic potentialActivation energyInteraction energyCondensed Matter PhysicsMordeniteElectronic Optical and Magnetic MaterialsIonComputational chemistryAluminosilicateMaterials ChemistryCeramics and CompositesSpectroscopyOrder of magnitude

description

Abstract Semi-empirical inter-atomic potentials and Monte Carlo algorithms are proposed to predict the evolution of the interaction energy between sodium ions and a mordenite type aluminosilicate network as a function of Si/Al ratio. This result is favourably compared with the activation energy barriers for Na + `jumps' responsible for the polarization change, measured by thermally stimulated current (TSC) spectroscopy, for Na-mordenites characterized by Si/Al ratios ranged from 5.5 to 12. Finally, we propose a possible mechanism for the cation motions, which involves activation barriers within the same order of magnitude than those measured by TSC.

yearjournalcountryeditionlanguage
2002-09-01Journal of Non-Crystalline Solids
https://doi.org/10.1016/s0022-3093(02)01571-5