Molecular Mechanics Simulation Primary Investigation Of Modification Intercalation In Montmorillonite

Montmorillonite is the main mineral of bentonite,bentonite has fine physics and chemical property, widely used in country economys.Preparation organic bentonite and polymer/montmorillonites nanocomposite has important signification in theory and practice. The action that intercalation in the montmorillonite is the key factor for performance of nano composite material On basis of molecular mechanics theory, a series of 32 superlattice models of montmorillonite which contain Dodecyltrimethylammonium chloride n-Hexadecyltrime Thylamm-onium Chloride Octadecyl trim ethyl ammonium chloride and double Octadecyl trim ethyl ammonium chloride in which internalization molecules was increased systematically from 0 to 8 were established from Material Studio 4.0 in this thesis. Potential energy, bond energy and non-bond energy of the minimum-energy conformation were obtained by molecular force field method (UFF).At the same time, the minimum-energy conformation obtained from the force-field calculations was used to simulate the X-ray diffraction. The results demonstrated that these models were feasible.The minimum-energy conformations calculated by molecular mechanics indicated that the interactions of Coulomb's force and angle torsion were important to formation and stabilization of montmorillonite structure; the layer distance increased with the molecule numbers of intercalation; when the montmorillonite react with the different long chain of organic amine, the layer distance of montmorillonite enlarged with the charbonchain length of Alkyl Quaternary Ammonium Salts; the layer spacing of montmorillonite is larger obviously when the intercalation is double long chain quaternary ammonium salt instead of single long chain quaternary ammonium salt, which emerged the expand property of the montmorillonite intercalation.