SGER: Exploratory Atomistic Studies of Nano Particle Growth Kinetics

SGER：纳米粒子生长动力学的探索性原子研究

• 批准号: 9802998
• 负责人: Michael Zachariah
• 金额: $ 4.94万
• 依托单位: University of Arizona
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-01-15 至 1999-02-08
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9802998&HistoricalAwards=false
• 关键词: SGER; Exploratory; Atomistic; Studies; Nano

Abstract CTS-9802998 M.R. Zachariah, University of Arizona An atomistic simulation method will be used in order to understand and predict coalescence and growth of aerosol nanoscale particles. Exemplification will be performed for two component systems and particularly for metal oxides ( silicon-dioxide and titaniym-dioxide). This is an exploratory research for the application of the method to evaluate the fundamental thermodynamic properties of nanoparticles and particle formation mechanisms. The simulated ratios of coalescence of two clusters will be compared to available phenomenological models for sintering kinetics. A sensitivity analysis on the two-body potential parameters will be conducted in order to test the effect of the bond strenght, ionic and covalent components on the sintering mechanism. Vapor-phase generation of metal-oxide nanoparticles has a multibillion-dollar production per year. If successful, this research will provide improved fundamental understanding and a predictive atomistic method for controlling the growth of the particle as a function of the thermophysical properties of the materials.

摘要CTS-9802998 M.R.亚利桑那大学 一个原子模拟方法将用于理解和预测气溶胶纳米级颗粒的聚结和生长。 将对双组分体系，特别是金属氧化物（二氧化硅和二氧化钛）进行举例说明。 这是一个探索性的研究，应用该方法来评估的基本热力学性质的纳米粒子和粒子的形成机制。 两个集群的聚结的模拟比率将进行比较，烧结动力学可用的唯象模型。 对两体势参数进行灵敏度分析，以测试键强度、离子和共价组分对烧结机制的影响。 气相生成的金属氧化物纳米颗粒每年的产量达数十亿美元。 如果成功，这项研究将提供改进的基本理解和预测的原子方法，用于控制颗粒的生长作为材料的热物理性质的函数。