Molecular Dynamics Computation of the Properties and Growth Kinetics of Metal-Oxide Nanoparticles

金属氧化物纳米粒子的性质和生长动力学的分子动力学计算

• 批准号: 0512595
• 负责人: Michael Zachariah
• 金额: $ 6.2万
• 依托单位: University of Maryland, College Park
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-01-08 至 2006-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0512595&HistoricalAwards=false
• 关键词: Molecular; Dynamics; Computation; Properties; Growth

AbstractCTS-0083062M. Zachariah, University of MinnesotaThe proposal is an extension of the PI's ongoing work, trying to establish the relationship between the bulk properties of metal oxides and the underlying processes which take place between their component nanoscale particles. The latter are characterized by such thermophysical properties as surface tension, viscosity and diffusion coefficients. The collision dynamics of such particles will be computed by classical molecular dynamics, and their properties chosen so that the calculated bulk (continuum) properties coincide with their corresponding experimental value. In this manner, it is possible to predict the properties of metal oxides through reliable microscopic models, at ever decreasing sizes. It is proposed in particular, to study silica clusters with 2- or 3 body potentials. Similarly, it is planned to model the coalescence process (i.e. sintering) with an atomistic simulation of particle-particle impact.

摘要CTS-0083062 M。Zachariah，明尼苏达大学该提案是PI正在进行的工作的延伸，试图建立金属氧化物的整体性质与其组成纳米颗粒之间发生的潜在过程之间的关系。 后者的特点是这样的热物理性质，如表面张力，粘度和扩散系数。 这些粒子的碰撞动力学将通过经典分子动力学计算，并且它们的性质被选择为使得计算的本体（连续）性质与它们相应的实验值一致。 以这种方式，可以通过可靠的微观模型预测金属氧化物的性质，尺寸不断减小。 特别建议研究具有2-或3体势的二氧化硅团簇。 同样，计划用粒子-粒子碰撞的原子模拟来模拟聚结过程（即烧结）。