Theoretical Studies of Reactive Intermediates and Kinetic Simplification

反应中间体的理论研究和动力学简化

• 批准号: 9801733
• 负责人: Rex Skodje
• 金额: $ 28.1万
• 依托单位: University of Colorado at Boulder
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-05-01 至 2002-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9801733&HistoricalAwards=false
• 关键词: Theoretical; Studies; Reactive; Intermediates; Kinetic

Rex Skodje is supported by a grant from the Theoretical and Computational Chemistry Progam to develop new methods to improve the understanding of dynamical chemical processes. Spectral quantization techniques will be applied to transition state dynamics, control procedures will be developed to optimize initial states, and applications will be made to gas-phase photodissociation spectra and gas-surface scattering resonances. Methods for reducing complex systems of coupled nonlinear kinetic equations to simpler lower dimensional models will also be developed. Applications will include combustion chemistry, vibrational relaxation kinetics, and the kinetics of adlayers on solid surfaces. Chemical reactions often proceed indirectly, i.e., by first forming an unstable intermediate and then on to final products. These intermediate species are often unstable and difficult to study experimentally. Therefore it is necessary to employ quantum mechanical simulations to characterize the dynamics of such systems. Many important problems such as atmospheric chemistry and combustion are modeled using nonlinear kinetic equations. New algorithms will allow the simplification of complicated networks of such equations.

雷克斯斯科杰得到了理论和计算科学研究所的资助。 开发新的方法来提高对化学的理解 动态化学过程 频谱量化技术将是 应用于过渡态动力学，控制程序将 开发用于优化初始状态，并将应用于 气相光离解谱和气体表面散射 共振 耦合非线性复杂系统的简化方法 动力学方程到更简单的低维模型也将 开发 应用将包括燃烧化学、振动化学 弛豫动力学和固体表面吸附层动力学。 化学反应通常是间接进行的，即，通过首先形成 不稳定的中间体，然后到最终产品。 这些中间 物种通常不稳定，难以进行实验研究。 因此，有必要采用量子力学模拟， 描述这些系统的动态特性。 许多重要问题，如 由于大气化学和燃烧采用非线性模型， 动力学方程 新算法将允许简化 这些方程的复杂网络