Theoretical Studies on Silicates and Aluminosilicates

J. A.为了充分了解重要的地球化学和矿物学过程，如铝硅酸盐熔体性质的变化，铝硅酸盐矿物的溶解和沉积，以及矿物表面的酸性和其他类型的反应性，有必要在原子基础上了解存在的化学物种及其性质。 虽然从实验研究中可以获得有用的信息，但现在可以使用大规模计算完全从量子力学第一原理计算合理候选化学物种的身份，能量和其他属性。 我们将直接计算，使用成熟的方法，存在于熔体中的硅酸盐和铝硅酸盐物种的属性，在含水熔体与水平衡，并在水溶液中，在接近室温和压力下，在高P，T超临界水溶液条件下。

EAR-0001031 J. A. TossellTo 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.