Predictive Kinetics: A New Approach for the 21st Century
Predictive Kinetics: A New Approach for the 21st Century
复制标题
预测动力学：21 世纪的新方法
DOI：
10.1002/chin.201014256
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发表时间：
2010
期刊：
影响因子：
--
通讯作者：
W. Green
中科院分区：
文献类型：
--
作者：
W. Green
可靠地预测反应性化学系统的行为的能力将允许化学反应系统的合理的先验设计。综述了近年来克服均相气相体系预测动力学若干技术障碍的进展。重点是（1）动力学建模中使用的基本数据模型的更新，（2）在不依赖于不受控制的近似的情况下有效解决大型动力学模拟的方法，以及（3）确定模型预测是否与实验数据一致的方法。随着动力学成为一门预测科学，适当处理和归档来自不同来源的实验数据以及嵌入动力学模型的数据中的许多不确定性是动力学界面临的一个重大挑战。
The capability to reliably predict the behavior of reactive chemical systems would allow rational a priori design of chemical reaction systems. Recent progress toward overcoming several technical obstacles to predictive kinetics for homogeneous gas-phase systems is reviewed. The focus is on (1) updates to the fundamental data model used in kinetic modeling, (2) methods for solving large kinetic simulations efficiently without relying on uncontrolled approximations, and (3) methods for determining whether or not the model predictions are consistent with experimental data. Appropriate handling and archiving of experimental data from different sources, and of the many uncertainties in the data embedded throughout the kinetic models, is a major challenge facing the kinetics community as kinetics becomes a predictive science.