Ab Initio Calculation of Interatomic Potentials for Silicates and Oxides

硅酸盐和氧化物原子间势的从头算

• 批准号: 9316432
• 负责人: Geoffrey Blake
• 金额: $ 5.37万
• 依托单位: California Institute of Technology
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-03-15 至 1996-02-29
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9316432&HistoricalAwards=false
• 关键词: Ab; Initio; Calculation; Interatomic; Potentials

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.

9316432 Blake 该更新项目将继续研究各种化学和杂化状态下的 H-C-O-Al-Si-Na 系统中的分子轨道计算。 将完善将最初收集的结果拟合到用于硅酸盐和氧化物系统的被称为通用力场的原子间势的工作。 该研究将强调完成对不同配位态的小型含硅氧化物簇的非常高水平的分子轨道计算，以及对熔体中挥发物（主要是水和二氧化碳）的分子相互作用的一系列模拟的有限扩展。 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。