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

将继续开展有关地球化学过程的原子描述的理论和实验工作。目前的理论发展使人们有可能真正从第一性原理着手解决各种问题，如石英玻璃的结构、水在硅酸盐上的吸附、晶体生长过程中的分带性质、熔体的高压行为、长石的水溶、镁橄榄石从其熔体中的生长以及矿物的状态方程。为了在热力学和动力学中建立广泛适用的模型，该提案计划继续在硅酸盐中获得高质量的量子力学结果的任务。量子力学的结果被并入势能函数。这些函数被用于分子动力学和蒙特卡罗模拟，它们将原子物理与地球科学家感兴趣的宏观热力学和动力学现象联系起来。将继续进行高压实验研究，为理论研究提供支持。

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.