Molecular Dynamics Simulation of Alkali Silicates Based on the Quantum Mechanical Potential Surfaces
- 1 January 1992
- journal article
- research article
- Published by Taylor & Francis in Molecular Simulation
- Vol. 9 (5) , 319-326
- https://doi.org/10.1080/08927029208049124
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.Keywords
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