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

位势面的量子力学计算及其在矿物物理学和岩石过程动力学理论中的应用

• 批准号: 8917056
• 负责人: Antonio Lasaga
• 金额: $ 30.09万
• 依托单位: Yale University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1990
• 资助国家: 美国
• 起止时间: 1990-02-01 至 1994-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8917056&HistoricalAwards=false
• 关键词: Quantum; Mechanical; Calculations; Potential; Surfaces

Theoretical and experimental work on the atomic description of geochemical processes will be continued. The current theoretical development makes it possible to tackle problems as varied as the structure of silica glass, the adsorption of water on silicates, the nature of zoning during crystal growth, the high pressure behavior of melts, the aqueous dissolution of feldspars, the growth of forsterite from its melt and the equation of state of minerals truly from first principles. With the purpose of establishing widely usable models in thermodynamics and kinetics, the proposal plans to continue the task of obtaining high quality quantum mechanical results on the bonding in silicates. The quantum mechanical results are the incorporated into potential energy functions. These functions are employed in molecular dynamics and monte carlo simulations, which relate the atomic physics to the macroscopic thermodynamic and kinetic phenomena of interest to earth scientists. The high pressure experimental research will be continued in support of the theoretical studies.

原子描述的理论和实验工作 地球化学进程将继续下去。 当前理论 发展使我们有可能解决各种各样的问题， 石英玻璃的结构，水在硅酸盐上的吸附， 晶体生长过程中的分区性质，高压 熔体的行为，长石的水溶解， 镁橄榄石从熔体中的生长和状态方程 真正从第一原则的矿物。 目的是 建立了广泛适用的热力学和动力学模型， 该提案计划继续获得高质量的任务 硅酸盐中键合的量子力学结果。 的 量子力学的结果被纳入潜在的 能量功能。 这些功能在分子 动力学和蒙特卡洛模拟，其中涉及原子 物理学的宏观热力学和动力学现象， 地球科学家的兴趣。 高压实验 将继续进行研究，以支持理论研究。