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OptiSMOKE++: A toolbox for optimization of chemical kinetic mechanisms
Computer Physics Communications ( IF 6.3 ) Pub Date : 2021-03-10 , DOI: 10.1016/j.cpc.2021.107940
Magnus Fürst , Andrea Bertolino , Alberto Cuoci , Tiziano Faravelli , Alessio Frassoldati , Alessandro Parente

As detailed chemical mechanisms are becoming viable for large scale simulations, knowledge and control of the uncertainty correlated to the kinetic parameters are becoming crucial to ensure accurate numerical predictions. A flexible toolbox for the optimization of chemical kinetics has therefore been developed in this work. The toolbox is able to use different optimization methodologies, as well as it can handle a large amount of uncertain parameters simultaneously. It can also handle experimental targets from different sources: Batch reactors, Plug Flow Reactors, Perfectly Stirred Reactors, Rapid Compression Machines and Laminar Flame Speeds. This work presents the different features of this toolbox together with five different test cases which exemplifies these features.

Program summary

Program Title: OptiSMOKE++

CPC Library link to program files: https://doi.org/10.17632/tvjky2n8md.1

Licensing provisions: GPLv3

Programming language: C++

Nature of problem: Optimization of uncertain kinetic parameters with respect to experimental data.

Solution method: Using the optimization capabilities of DAKOTA [1], and solving reacting systems with OpenSMOKE++ [2], OptiSMOKE++ determines the optimal combination of specified kinetic parameters, within their uncertainty, and with respect to the experimental data.

References

[1] B. M. Adams, M. S. Ebeida, M. S. Eldred, G. Geraci, J. D. Jakeman, K. A. Maupin, J. A. Monoscheke, L. P. Swiler, J. A. Stephens, D. M. Vigil, T. M. Wildey, W. J. Bohno, K. R. Dalbey, J. P. Eddy, R. W. Hooper, K. T. Hu, P. D. Hough, E. M. Ridgwat, A. Rushdi, Dakota, A Multilevel Parallel Object-Oriented Framework for Design Optimization, Parameter Estimation, Uncertainty Quantification, and Sensitivity Analysis: Version 6.5 User’s Manual (2014).

[2] A. Cuoci, A. Frassoldati, T. Faravelli, E. Ranzi, OpenSMOKE++: An object-oriented framework for the numerical modeling of reactive systems with detailed kinetic mechanisms, Computer Physics Communications 192 (2015) 237-264. doi:10.1016/j.cpc.2015.02.014.



中文翻译:

OptiSMOKE ++:用于优化化学动力学机制的工具箱

随着详细的化学机理在大规模模拟中变得可行,与动力学参数相关的不确定性的知识和控制对于确保精确的数值预测变得至关重要。因此,在这项工作中开发了用于优化化学动力学的灵活工具箱。该工具箱可以使用不同的优化方法,并且可以同时处理大量不确定的参数。它还可以处理来自不同来源的实验目标:间歇式反应器,塞流反应器,完全搅拌反应器,快速压缩机和层流火焰速度。这项工作展示了此工具箱的不同功能以及五个不同的测试用例,这些示例说明了这些功能。

计划摘要

程式名称: OptiSMOKE ++

CPC库链接到程序文件: https : //doi.org/10.17632/tvjky2n8md.1

许可条款: GPLv3

编程语言: C ++

问题的性质:关于实验数据的不确定动力学参数的优化。

解决方法:使用DAKOTA [1]的优化功能,并使用OpenSMOKE ++ [2]求解反应系统,OptiSMOKE ++可以确定指定动力学参数在其不确定性内以及相对于实验数据的最佳组合。

参考

[1] BM Adams,MS Ebeida,MS Eldred,G。Geraci,JD Jakeman,KA Maupin,JA Monoscheke,LP Swiler,JA Stephens,DM Vigil,TM Wildey,WJ Bohno,KR Dalbey,JP Eddy,RW Hooper,KT Hu,PD Hough,EM Ridgwat,A.Rushdi,Dakota,用于设计优化,参数估计,不确定性量化和灵敏度分析的多级并行面向对象框架:6.5版用户手册(2014)。

[2] A. Cuoci,A。Frassoldati,T。Faravelli,E。Ranzi,OpenSMOKE ++:具有详细动力学机制的反应体系数值建模的面向对象框架,计算机物理通讯192(2015)237-264。doi:10.1016 / j.cpc.2015.02.014。

更新日期:2021-03-22
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