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Verifying Molecular Model of Montmorillonite Nanocomposites



The density functional simulations (DFT) have been used to calculate elastic properties of montmorillonite clay platelets. A fully populated stiffness tensor has been calculated and all orthotropic elastic constants, for a first time, have been derived. The same model system and simulation parameters were used to predict Raman spectra which favorably compare with experimental data. The interfacial properties have been determined running molecular dynamics simulations with the force field which correctly predicts platelets spacing and infrared spectra of clay platelets.

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