Mathematical Modeling of Silicates and Sulfides: A Study ofStructural Principles, Equation of States and Reactions

该研究的第一部分将把已成功描述石英的结构和状态方程的数学模型的应用扩展到其他 SiO2 矿物、方沸石、热沸石、柯石英和黑辉石以及沸石。 第二部分将开发 SiOSi 水解的过渡态模型，以检查其动力学和活化能。 第三部分将对多硫化物和连多硫酸盐最可能的结构进行数学描述。 这些研究对于常见硅酸盐的行为、新型特定分子筛的生产、硫物质在矿石运输和矿石加工中所起的作用以及连多硫酸盐在酸雨形成和河流污染中所起的作用具有很强的应用价值。

Part I of the study will extend the application of a mathematical model that has successfully described the structure and equation of state of quartz to the other SiO2 minerals, cristabolite, keatite, coesite, and melanophlogite, and to the zeolites. Part II will develop a transition state model for the hydrolyzation of SiOSi to examine its kinetics and activation energy. Part III will be a mathematical description of the most probable structures of polysulfides and polythionates. These studies have strong application to the behavior of common silicates, the production of new specific molecular sieves, the role played by sulfur species in ore transport and in ore processing, and the role played by polythionates in acid rain formation and stream pollution.