大学化学 >> 2025, Vol. 40 >> Issue (6): 364-370.doi: 10.12461/PKU.DXHX202407098

自学之友 上一篇    

数值积分耦合非线性最小二乘法一步确定反应动力学参数

李佳庚, 普卓玛   

  1. 陕西师范大学化学化工学院, 西安 710119
  • 收稿日期:2024-07-24 录用日期:2024-09-18 发布日期:2025-06-20
  • 通讯作者: 李佳庚 E-mail:jiagengli@snnu.edu.cn
  • 基金资助:
    国家自然科学基金(22108167)

One-Step Determination of Kinetic Parameters via Numerical Integration Coupling Nonlinear Least-Square Method

Jiageng Li, Putrama   

  1. School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an 710119, China
  • Received:2024-07-24 Accepted:2024-09-18 Published:2025-06-20
  • Contact: LI Jiageng E-mail:jiagengli@snnu.edu.cn

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摘要： 通过对反应速率方程进行数值积分获得浓度随时间变化的计算值，采用非线性最小二乘法将计算值与实验值进行拟合，形成准确快捷地获取反应动力学参数的方法。分别以简单反应和复杂反应为例，说明该方法的具体实施步骤。该方法可用于动力学相关内容的教学及动力学实验的数据处理，培养学生采用数学方法处理化学问题的能力。

关键词: 动力学参数, 常微分方程, 数值积分, 最小二乘法

Abstract: We developed a methodology that constructs an optimization function through numerical integration of reaction rate equations, employing nonlinear least-square fitting to reconcile computational predictions with experimental kinetic data. This integrated approach enables simultaneous determination of kinetic parameters with enhanced accuracy and efficiency. Implementation procedures are systematically demonstrated through case studies of both simple and complex reaction systems. The proposed method serves as an effective instructional tool for kinetic theory education and experimental data processing, while cultivating students’ competencies in applying mathematical modeling to solve chemical kinetic challenges.

Key words: Kinetic parameters, Ordinary differential equation, Numerical integration, Least-square method