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

硅酸盐和硫化物的数学模型：结构原理、状态方程和反应的研究

• 批准号: 8803933
• 负责人: Gerald Gibbs
• 金额: $ 62.25万
• 依托单位: Virginia Polytechnic Institute and State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1988
• 资助国家: 美国
• 起止时间: 1988-06-15 至 1993-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8803933&HistoricalAwards=false
• 关键词: Mathematical; Modeling; Silicates; Sulfides; Study

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.

第一部分的研究将扩大应用的数学 模型成功地描述了结构和方程 石英与其他SiO2矿物，方石英， 热液岩、柯石英和黑金云母，以及沸石。 部分 II将开发一个过渡态模型的水解 SiOSi，以检查其动力学和活化能。 第三部分 将是对最可能结构的数学描述 多硫化物和连多硫酸盐。 这些研究具有很强的 应用于普通硅酸盐的行为， 新的特定分子筛，硫物种所起的作用 在矿石运输和矿石加工中所起的作用， 酸雨形成和河流污染中的连多硫酸盐。