A preliminary molecular dynamics study of the interlayer water in montmorillonite was performed by using a central force interaction model. The structural properties of the system, deduced from distribution functions, and the IR spectrum of water, calculated by Fourier transform of dipole moment autocorrelation function, are presented and compared with experimental data
Molecular dynamics study of the interlayer water in phyllosilicates
FOIS, ETTORE SILVESTRO;GAMBA, ALDO;
1983-01-01
Abstract
A preliminary molecular dynamics study of the interlayer water in montmorillonite was performed by using a central force interaction model. The structural properties of the system, deduced from distribution functions, and the IR spectrum of water, calculated by Fourier transform of dipole moment autocorrelation function, are presented and compared with experimental data
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