Quantum Mechanical Calculations of Potential Surfaces and Applications to Global Change, Surface Mineral Physics and the Kinetic Theory of Water-Rock Interactions

位势面的量子力学计算及其在全球变化、地表矿物物理和水-岩石相互作用的动力学理论中的应用

• 批准号: 9628238
• 负责人: Danny Rye
• 金额: $ 26.57万
• 依托单位: Yale University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-06-01 至 2001-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9628238&HistoricalAwards=false
• 关键词: Quantum; Mechanical; Calculations; Potential; Surfaces

9628238 Lasaga This project is a continuation of theoretical and experimental work on the atomic description of geochemical processes and the development of kinetic theory in geochemistry. particular emphasis is placed on advancing the molecular theory of water-rock kinetics including effects of solution composition, temperature, pH, and inorganic molecules. This project will also study the bonding and energetics related to hydration and complex formation of silicon, aluminum and metals in solution. A new Monte Carlo program is being developed that incorporates the details of the mineral structure directly in models of the dissolution and growth of minerals. These Monte Carlo simulations will provide a linkage between the atomic level results of ab initio and the observables of the experiments.

9628238 Lasaga这个项目是关于地球化学过程的原子描述和地球化学动力学理论发展的理论和实验工作的继续。特别强调推进水-岩石动力学的分子理论，包括溶液组成、温度、pH和无机分子的影响。该项目还将研究与硅、铝和金属在溶液中的水化和络合物形成有关的成键和能量学。正在开发一种新的蒙特卡罗程序，该程序将矿物结构的细节直接纳入矿物溶解和生长的模型中。这些蒙特卡罗模拟将在从头算的原子级结果和实验的可观测性之间提供联系。