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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Deduction of Chemical Mechanisms from the Linear Response around Steady State
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Deduction of Chemical Mechanisms from the Linear Response around Steady State

机译：从稳态附近的线性响应推论化学机理

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摘要

The determination of abstract models of complex chemical mechanisms from the analysis of the experimental time series of the concentration of species is a topic of undoubted interest. Doing so from time series in the linear regime offers certain advantages because the equations of evolution can be easily retrieved. This contrasts with the much greater ambiguity associated to the corresponding process in the nonlinear regime. However, until presently, the procedure has not been formalized, and known methods of inference of the mechanism until presently, the procedure has not been formalized, and known methods of inference of the mechanism still rely too much on guess. The aim of the present article is to remedy to this problem by offering a systematic procedure for carrying out the deduction of the mechanism within the framework of the law of mass action. The number of independent steps and actual values of both the stoichiometric coefficients and of the rate constants are calculated from the linear equations governing the time response of chemical species to a small pulse perturbation of the steady state. Also, the deduction of these linear equations from that same response is outlined.
机译：通过对物种浓度的实验时间序列进行分析来确定复杂化学机制的抽象模型是一个毋庸置疑的话题。从线性状态的时间序列开始这样做具有某些优势，因为可以轻松地找到演化方程。这与非线性方案中与相应过程相关的更大模糊性形成对比。然而，直到目前，该过程尚未被正规化，并且该机制的已知推论方法直到目前为止尚未对该过程进行正规化，并且该机制的已知推论方法仍然过于依赖猜测。本文的目的是通过提供一种系统的程序来解决这一问题，该程序可以在群众行动法的框架内进行该机制的演绎。根据控制化学物质对稳态的小脉冲扰动的时间响应的线性方程式，可以计算化学计量系数和速率常数的独立步数和实际值。此外，还概述了从相同的响应中推导这些线性方程式的过程。

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