Molecular Simulation · 1992 · 84 citations · 9 references
Natural SciencesChemistryPhysicsComputational ChemistryPhysical ChemistryTheoretical ChemistryAb Initio MethodsInteratomic PotentialsMolecular DynamicsMolecular Orbital TheoryMolecular SimulationPotential Energy SurfacesAb Initio CalculationsAb Initio Molecular CalculationsAb Initio Molecular DynamicsAb Initio Potential Energy SurfacesCrystal Chemistry Of SilicatesCrystal Structure-property RelationshipsMolecular Dynamics On Potential Energy SurfacesSilicate Thermodynamics
Abstract Two potential parameter sets for alkali silicates were derived on the basis of ab-initio MO calculations. One is a model containing completely ionic alkali (model I), and another is that derived from cluster calculations (model II). These sets were tested against the crystal, glass, and liquid of metasilicates. The model II can reproduce these structures well under constant pressure conditions, and is found to be better than model I as a whole.
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