Quantum-Chemical Study of Mica Dehydroxylation
Квантово-химические исследования процесса дегидроксилации слюд

Tamara I. Shishelova, Egor L. Lipovchenko, Valentina V. Shulga
2016 Journal of Siberian Federal University Engineering & Technologies  
Mica composites technology provides high-heat raw materials. Natural mica loses the water, it is converted into dehydroxylate, which chemically react with the components of the binder. Understanding the mechanism of dehydroxylation is important in obtaining composite materials based on mica. The physical essence of the mechanism of this phenomenon is not fully disclosed and requires further consideration. Questions is interesting about the intramolecular rearrangements at the stage preceding
more » ... stage preceding the process of migration of a proton, an analysis of changes in coordination bonds, the stability of the unit cell of muscovite in dehydroxylation. The process of dehydroxylation from the standpoint of quantum-chemical model on the example of the unit cell of muscovite. This method is most reliably transmits the geometric parameters, and kinetic characteristics of the surface potential of the intramolecular processes. The results of quantum-chemical model the unit cell of muscovite evidence of its existence in three isomeric forms with respect to the proton of the hydroxyl groups. Process of dehydroxylation muscovite is intramolecular regrouping in the hexagonal area of Aloctahedra connected with the preparation of optimal orientation of migratory groups or atoms. Transition from one proton of the hydroxyl group to another to form a molecular water leads to migration of water molecules, which means that the field of octahedral aluminum atoms change their coordination number from 6 to 5.
doi:10.17516/1999-494x-2016-9-7-1097-1103 fatcat:2jufa7sxifd57lzzb5pz6xfwvq