Molecular modelling of single-walled aluminosilicate nanotubes

Abstract

An educational molecular modelling tool, the Aluminosilicate Modelling Tool, is proposed. The geometric structure of aluminosilicates is modelled using the CLAYFF force field. This force field quantifies the potential energy related to each interatomic interaction in the aluminosilicate cluster. A genetic algorithm is used to optimize the resulting potential energy surface. The Aluminosilicate Modelling Tool allows the user to follow the genetic algorithm as it searches for the configuration with the lowest potential energy. The user chooses the number of generations making up one uninterrupted optimization cycle. At the end of a cycle, the energy terms - Electrostatic Energy, van der Waals Energy, Bond Stretch Energy and total Potential Energy - of the current configuration with best fitness, are displayed. A 3D model of this configuration is also displayed using Java 3D. The user can then choose to, either interact with the cluster and observe the effects that a change in the configuration of atoms has on the energy terms, or run another optimization cycle.