Optimisation method for automatic selection of rate constants of global reaction mechanisms

IF 1.9 4区工程技术 Q4 ENERGY & FUELS

Combustion Theory and Modelling Pub Date : 2022-12-08 DOI:10.1080/13647830.2022.2153743

Aleksander D. Zakharov, R. Fursenko, S. Minaev

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引用次数: 2

Abstract

Optimisation approach to automate selection of global reaction mechanisms rate constants is proposed and studied. The objective of optimisation is to find reaction rate constants minimising deviation of some flame characteristics (e.g. laminar burning velocity, ignition delay time, etc.) calculated by global mechanism from their reference values known from experiments or computed by detailed mechanisms. Examples of one, two and four step mechanisms optimisation with respect to laminar burning velocity and concentration distributions in counterflow diffusion flame are given. Computer codes implementing optimisation algorithm for these examples are also afforded and can be modified and used for reaction constants selection in various applications. Uniqueness of singlecriteria and multicriteria optimisation solutions is studied numerically by computations with different initial guesses and by direct evaluation of the objective functions. Particularly, it is found that for considered global mechanisms the minimum value of objective function is reached in some subdomain of the parametric space. This means that any values of rate parameters from this subdomain results in almost the same deviations of chosen flame characteristic from its reference value.

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全局反应机理速率常数自动选择的优化方法

提出并研究了自动选择全局反应机理速率常数的优化方法。优化的目的是找到反应速率常数，使全局机制计算的某些火焰特性（如层流燃烧速度、点火延迟时间等）与实验已知或详细机制计算的参考值之间的偏差最小化。给出了关于逆流扩散火焰中层流燃烧速度和浓度分布的一步、二步和四步机构优化的例子。还提供了实现这些实例的优化算法的计算机代码，并且可以对其进行修改并用于各种应用中的反应常数选择。通过不同初始猜测的计算和目标函数的直接评估，对单准则和多准则优化解的唯一性进行了数值研究。特别地，我们发现对于所考虑的全局机制，在参数空间的一些子域中达到了目标函数的最小值。这意味着，来自该子域的任何速率参数值都会导致所选火焰特性与其参考值的偏差几乎相同。

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来源期刊

Combustion Theory and Modelling 工程技术-工程：化工

CiteScore

3.00

自引率

7.70%

发文量

审稿时长

6 months

期刊介绍： Combustion Theory and Modelling is a leading international journal devoted to the application of mathematical modelling, numerical simulation and experimental techniques to the study of combustion. Articles can cover a wide range of topics, such as: premixed laminar flames, laminar diffusion flames, turbulent combustion, fires, chemical kinetics, pollutant formation, microgravity, materials synthesis, chemical vapour deposition, catalysis, droplet and spray combustion, detonation dynamics, thermal explosions, ignition, energetic materials and propellants, burners and engine combustion. A diverse spectrum of mathematical methods may also be used, including large scale numerical simulation, hybrid computational schemes, front tracking, adaptive mesh refinement, optimized parallel computation, asymptotic methods and singular perturbation techniques, bifurcation theory, optimization methods, dynamical systems theory, cellular automata and discrete methods and probabilistic and statistical methods. Experimental studies that employ intrusive or nonintrusive diagnostics and are published in the Journal should be closely related to theoretical issues, by highlighting fundamental theoretical questions or by providing a sound basis for comparison with theory.