Modelling Glass Dissolution with a Monte Carlo Technique

摘要: The authors present a Monte Carlo simulation method for modeling glass dissolution in aqueous solutions. This is consistent with transition state theory, and therefore also the rate law, used instance Grambow model. allows one to add dynamics (kinetics) existing thermodynamic models dissolution. Using this method, it possible model non stoichiometric of glass. Besides, introduce simple, first version which they use method. In model, approximate by lattice. They assume that contains two components: network former modifier. Bonds between formers are assumed be much stronger than any other bond system. observe above threshold value concentration modifiers, dissolves fast. No surface layer develops constant (linear dissolution). Below threshold, more durable layers formed. As time goes on, thickness grows. not stoichiometric. behavior agrees experimentalmore » results.« less