关键词: Activation energy Mathematical modeling Model reduction scheme Sensitivity analysis

来  源:   DOI:10.1016/j.heliyon.2024.e32747   PDF(Pubmed)

Abstract:
This study presents a significant contribution to the field of chemical kinetics by providing a detailed analysis of a multi-step chemical kinetic process using ordinary differential equations (ODEs). The aim is to describe complex chemical processes\' kinetics and the steady-state behavior of chemical species. The research employs reduction techniques to simplify the model by separating fast and slow processes based on their time scales, with a focus on a two-step reversible reaction mechanism. Special consideration is given to the phase flow of solution trajectories near equilibrium points, providing a clear depiction of system behavior. MATLAB simulations demonstrate the physical properties of observed data, while sensitivity analysis reveals parameters\' impact on species behavior. Overall, this study enhances our understanding of chemical kinetics and offers insights into modeling complex reaction processes, with implications for various applications in chemistry and related fields.
摘要:
本研究通过使用常微分方程(ODE)对多步化学动力学过程进行详细分析,对化学动力学领域做出了重大贡献。目的是描述复杂的化学过程\'动力学和化学物质的稳态行为。该研究采用简化技术,通过根据时间尺度分离快速和慢速过程来简化模型,重点是两步可逆反应机理。特别考虑了平衡点附近溶液轨迹的相流,提供系统行为的清晰描述。MATLAB模拟演示了观测数据的物理性质,而敏感性分析揭示了参数对物种行为的影响。总的来说,这项研究增强了我们对化学动力学的理解,并提供了对复杂反应过程建模的见解,对化学和相关领域的各种应用有影响。
公众号