Quantum Mechanical Calculations of Potential Surfaces and Applications to Global Change, Mineral Physics and the Kinetic Theory of Petrologic Processes

位势面的量子力学计算及其在全球变化、矿物物理学和岩石过程动力学理论中的应用

• 批准号: 9316608
• 负责人: Antonio Lasaga
• 金额: $ 20万
• 依托单位: Yale University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-03-15 至 1996-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9316608&HistoricalAwards=false
• 关键词: Quantum; Mechanical; Calculations; Potential; Surfaces

9316608 Lasaga This award will support continuing theoretical and experimental work on the atomic descriptions of geochemical processes and the development of kinetic theory in geochemistry and petrology. The research will continue the task of obtaining high quality quantum mechanical information on bonding in important geochemical gas molecules, silicates, aluminosilicates and other minerals. The quantum mechanical results will be incorporated into potential energy functions, which are then employed in kinetic studies of reaction rates, estimates of kinetic isotopic effects, molecular dynamics and monte carlo simulations. These studies will elucidate the relationship between atomic physics and macroscopic thermodynamic and kinetic phenomena of interest to earth scientists.

9316608 Lasaga该奖项将支持在地球化学过程的原子描述以及地球化学和岩石学中动力学理论的发展方面继续开展理论和实验工作。 该研究将继续获得重要地球化学气体分子、硅酸盐、铝硅酸盐和其他矿物中键合的高质量量子力学信息。 量子力学的结果将被纳入势能函数，然后在动力学研究的反应速率，估计动力学同位素效应，分子动力学和蒙特卡洛模拟。 这些研究将阐明原子物理学与地球科学家感兴趣的宏观热力学和动力学现象之间的关系。