Detailed Chemical Kinetic Modeling of the Homogeneous Chemical Nucleation of Nanoparticles

建议标题：纳米粒子均匀化学成核的详细化学动力学模型建议编号：CTS-0087315主要研究员：Mark Swihart研究所：纽约州立大学水牛这项建议的目的是建立化学反应的力学模型，用于预测导致粒子核产生的团簇形成。主要的挑战是构建机械模型，因为考虑到所有可能的反应、产品和活性中间体造成了极端的复杂性。反应机理的自动生成将被用来处理复杂性。将开发一个系统，将一组反应物和它们反应所依据的规则转换为具有速率参数的详细化学机理。PI计划将重点放在硅沉积上，因为这一系统在微电子工业中非常重要，而且该系统上的一些实验数据可用于与模拟进行比较。这种方法将被用来预测半导体工艺中硅纳米颗粒污染物的形成，这是导致成品率损失的主要原因。这个项目将是西北大学PI和共同PI(琳达·布罗德贝特)之间的合作。这项工作可能导致对粒子形成的更一般的预测性描述。模型验证将在文献中可用的有限数据下进行。这项工作可能有助于预测改变操作条件对颗粒形成和污染的影响，并有可能增加半导体材料的产量。

AbstractProposal Title: Detailed Chemical Kinetic Modeling of the Homogeneous Chemical Nucleation of nanoparticlesProposal Number: CTS-0087315Principal Investigator: Mark SwihartInstitution: SUNY BuffaloThe objective of this proposal is to construct mechanistic models of chemical reactions for use in the prediction of cluster formation leading to the production of particle nuclei. The major challenge is constructing mechanistic models is the extreme complexity created by accounting for all possible reactions, products, and reactive intermediates. Automatic generation of reaction mechanisms will be used to deal with the complexity. A system will be developed to convert a set of reactants and rules by which they react into a detailed chemical mechanisms with rate parameters. The PIs plan to focus on silicon deposition because this system is of importance in the microelectronics industry and because some experimental data on this system are available for comparison with simulations. This approach will be employed to predict silicon nanoparticle contaminant formation, which is a leading cause of yield loss, in semiconductor processing. This project will be a collaboration between the PI and co-PI (Linda Broadbelt) at Northwestern University. This work could lead to a more general predictive description of a particle formation. Model validation will be performed with limited data available in the literature. This work may be useful in predicting the effects for changing operating conditions on particle formation and contamination with the potential to increase yields of semiconductor materials.