Ab Initio Calculation of Interatomic Potentials for Silicates and Oxides

这个更新项目将继续研究H-C-O-Al-Si-Na体系在各种化学和杂化状态下的分子轨道计算。将最初收集的结果与用于硅酸盐和氧化物体系的称为通用力场的原子间势拟合的工作将得到改进。该研究将强调完成对不同配位态的小含硅氧化物团簇的高水平分子轨道计算，以及对熔体中挥发物（主要是水和二氧化碳）分子相互作用的一套模拟的有限扩展。它将利用PI的计算设施和加州理工学院材料模拟中心提供的平台套件。

9316432 Blake This renewal project will continue research on molecular orbital calculations in the H-C-O-Al-Si-Na system in a variety of chemical and hybridization states. Work on fitting the initial collection of results to an interatomic potential known as the Universal Force Field for use in silicate and oxide systems will be refined. The research will emphasize completion of very high level molecular orbital calculations on small Si-containing oxide clusters of varying coordination state and limited expansion of a suite of simulations on the molecular interactions of volatiles (primarily water and carbon dioxide) in melts. It will utilize computing facilities of the PI and the suite of platforms available in the Materials Simulation Center at California Institute of Technology.