Reply to 'comments on "Examination of spinel and nonspinel structural models for [gamma]-Al2O3 by DFT and Rietveld refinement simulations"
Article Abstract:
Several spinel and one nonspinel structural models for [gamma]-Al2O3 using DFT and Rietveld refinement simulations of synchrotron X-ray powder diffraction (SXPD) data are examined. The results revealed that although the nonspinel model previously proposed is consistent with several structural features of [gamma]-Al2O3, the anhydrous defect spinel structure is in better agreement with the experimental SXPD pattern.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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A computational investigation of the different intermediates during organoalkoxysilane hydrolysis
Article Abstract:
Atomistic molecular dynamics (MD) simulations and density functional theory (DFT) calculations are used in combination to study the four steps of hydrolysis of aminopropyl-, thiolpropyl-, and butyltrimethoxysilane. Pronounced water clustering around the polar tail group is observed for all stages of hydrolysis and reflected in absolute number of H bonds.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
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