Quantum-chemical investigation of the sorption properties of cation-exchanged montmorillonites.

Abstract

Quantum-chemical investigation of the sorption properties of cation-exchanged montmorillonites.

Kasprzhitsky A.S., Lazorenko G.I., Yavna V.A.

Incoming article date: 31.08.2015

This work presents the results of investigation of one of the most widespread specimens of layered silicates minerals group - montmorillonite, that are the part of the natural dispersion of bentonite from Millerovo minefield via density functional theory (DFT) methods. The hygroscopic moistness of monoions forms of smectite group layered silicates is studied experimentally; these layered silicates are the most active components that significantly determine the properties of the dispersion as a whole. The correlation between hygroscopicity and theoretical values of inter-packet distances is established in studied samples by calculating total energies with optimization of the crystal structure.

Keywords: layered silicates, exchangeable cations, density functional theory, hygroscopicity, montmorillonite