Detailed Chemical Kinetic Modeling of the Homogeneous Chemical Nucleation of Nanoparticles

摘要提案题目：纳米粒子均匀化学成核的详细化学动力学建模提案号：cts -0087315首席研究员：Mark swihart机构：SUNY buffalo本提案的目的是构建化学反应的机理模型，用于预测导致粒子核产生的团簇形成。构建机制模型的主要挑战是考虑所有可能的反应、产物和反应中间体所产生的极端复杂性。反应机制的自动生成将用于处理复杂性。将开发一个系统，将一组反应物及其反应规则转换为具有速率参数的详细化学机制。pi计划将重点放在硅沉积上，因为该系统在微电子工业中很重要，而且该系统的一些实验数据可以与模拟进行比较。这种方法将用于预测硅纳米颗粒污染物的形成，这是半导体加工中产量损失的主要原因。该项目将由PI和西北大学的联合PI （Linda Broadbelt）合作完成。这项工作可能会导致对粒子形成的更普遍的预测描述。模型验证将用文献中有限的数据进行。这项工作可能有助于预测改变操作条件对粒子形成和污染的影响，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.