Theoretical Studies on Silicates and Aluminosilicates

University Of Maryland, College Park, College Park MD

Investigators

Abstract

EAR-0001031 J. A. Tossell To fully understand important geochemical and mineralogical processes such as variations in the properties of aluminosilicate melts, the dissolution and deposition of aluminosilicate minerals, and the acidity and other types of reactivities of mineral surfaces it is necessary to know on an atomistic basis the chemical species which are present and their properties. While useful information is available from experimental studies, it is now possible to calculate identities, energies and other properties for reasonable candidate chemical species entirely from quantum mechanical first principles using large scale computation. We will directly compute, using well-established methods, the properties of silicate and aluminosilicate species existing in melts, in hydrous melts equilibrated with water, and in aqueous solutions both near room temperature and pressure and under high P,T supercritical aqueous conditions.