Научные статьи \ Математика. Естественные науки \ Математика \ Комбинаторный анализ. Теория графов

Методы графовой редукции в моделях химической кинетики

Методы графовой редукции в моделях химической кинетики

Автор: Герб А.Р., Девятых Е.Е., Омарова Г.А.

Журнал: Проблемы информатики @problem-info

Рубрика: Теоретическая и системная информатика

Статья в выпуске: 3 (64), 2024 года.

Бесплатный доступ

Работа посвящена исследованию и анализу графовых алгоритмов редукции в моделях химической кинетики. Проведено сравнительное исследование pyMARS на основе поддерживаемых методов DRG, DRGEP, PFA. Отражены «плюсы» и «минусы» программного пакета pyMARS

Граф, редукция, модель химкинетики, drg, drgep, pfa, pymars

Короткий адрес: https://sciup.org/143183459

IDR: 143183459   |   УДК: 519.17+51-7   |   DOI: 10.24412/2073-0667-2024-3-29-46

Graph reduction methods in chemical kinetics models

The work is devoted to the study and analysis of graph reduction algorithms in chemical kinetics models. A comparative study of pyMARS based on the supported methods DRG, DRGEP, PFA is carried out. The “pros” and “cons” of the pyMARS software package are reflected.

Список литературы Методы графовой редукции в моделях химической кинетики

  • Ra Reitz R. D. reduced chemical model for IC engine combustion simulations with primary reference fuels / / Combustion and Flame. 2008. V. 155. N 4. 713- 738. [El. Res.]: https://doi.org/10.1016/j.combustflame.2008:.05.002.
  • Lu Law directed relation graph method for mechanism reduction / / Proc. of the Combustion Institute. 2005. V. 30, iss. 1. 1333- 1341. DOI: 10.1016/ j.proci.2004.08.145.
  • Pepiot-Desjardins Pitsch An error-propagation-based reduction method for large chemical kinetic mechanisms / / Combustion and Flame. 2008. V. 154. N 1- 2. 67- 81. DOI: 10.1016 / j.combustfiame. 2007.10 .020.
  • Niemeyer Sung C.-J. On the importamce of graph search algorithms for DRGEP-based mechanism reduction methods // Combustion Flame. 2011. V. 158, iss. 8. 1439- 1443. DOI: 10.1016/ j.combustfiame. 2010.12.010.
  • Sun W., Chen Z., Gou Ju path fiux analysis method for the reduction of detailed chemical kinetic mechanisms / / Combustion and Flame. 2010. V. 157. N 7. 1298- 1307. DOI: 10.1016/ j.combustfiame. 2010.03.006.
  • Gao Yang S., Sun W. global pathway selection algorithm for the reduction of detailed chemical kinetic mechanisms / / Combustion and Flame. 2016. V. 167. 238- 247. DOI: 10.1016/ j.combustfiame. 2016.02.007.
  • Niemeyer Sung C.-J., Raju Skeletal mechanism generation for surrogate fuels using directed relation graph with error propagation sensitivity analysis / / Combustion and Flame. 2010. V. 157. N 9. 1760- 1770. DOI: 10.1016/ j.combustfiame.2009.12.022.
  • Kramer Dacol D. Sensitivity analysis in chemical kinetics / / Annual Review of Physical Chemistry. 1983. V. 34. N 1. 419- 461. DOI:10.1146/ annurev.pc.34.100183.002223.
  • Zheng Lu Law Experimental counterfiow ignition temperatures and reaction mechanisms of 1,3-butadiene / / Proc. of the Combustion Institute. 2007. V. 31 , iss. 1. 367- 375. DOI: 10.1016/ j.proci.2006.07.182.
  • Sankaran R., Hawkes R., Chen J. Law Structure of spatially developing turbulent lean methane - air bunsen fiame / / Proc. of the Combustion Institute. 2007. V. 31 , iss. 1. 1291- 1298. DOI: 10.1016/ j.proci.2006.08.025.
  • Mauersberger G. ISSA (iterative screening and structure analysis) - new reduction method and its application to the tropospheric cloud chemical mechanism RACM/ CAPRAM2.4 // Atmospheric Environment. 2005. V. 39, iss. 23- 24. 4341- 4350. DOI: 10.1016/ j.atmosenv.2005.02.015.
  • Pepiot-Desjardins Pitsch An automatic chemical lumping method for the reduction of large chemical kinetic mechanisms / / Combustion Theory and Modelling. 2008. V. 12, iss. 6. 1089-1108. DOI: 10.1080/ 13647830802245177.
  • Zeuch Moreac G., Ahmed S. , Mauss F. comprehensive skeletal mechanism for the oxidation of n-heptane generated chemistry-guided reduction / / Combustion and Flame. 2008. V. 155. 651-674. DOI: 10.1016/ j.combustfiame. 2008.05.007.
  • Tosatto L., Bennett V., Smooke D. Comparison of different DRG-based methods for the skeletal reduction of JP-8 surrogate / / Combustion and Flame. 2013. V. 160. 1572- 1582. [El. Res.]: https: / /doi. org/10. 1016/j . combustflame. 2013. 03. 024.
  • The Kinetic Pre-Processor [El. Res.]: https: / / gi thub. com/Kineti cPreProcessor / KPP?tab=readme-ov-file.
  • Lin Long S. , Sander R. , Sandu Yantosca R. Estrada L. et al. An adaptive auto-reduction solver for speeding up integration of chemical kinetics in atmospheric chemistry models: Implementation and evaluation in the Pre-Processor version 3.0.0. // J. of Adv. Modeling Earth Systems. 2023. V. 15. e2022MS003293. [El. Res.]: https://doi.org/10.1029/2022MS003293.
  • [El. Res.]: https: / /www. opensmokepp. polimi. i t/ index. php.
  • Stagni Cuoci Frassoldati Faraveili Ranzi Lumping and reduction of detailed kinetic schemes: An effective coupling / / Indust. Chem. Res. 2014. V. 53, iss. 22. 9004- 9016. DOI: 10.1021/ ie403272f.
  • [El. Res.]: http://kintecus.com/ index. htm.
  • Ianni J. Windows Version 6.01.2017. [El. Res.]: www.kintecus.com.
  • Ianni J. Comparison of the Bader - Deufihard and the Cash - Karp Runge – Kutta Integrators for the GRI-MECH 3.0 model based on the chemical kinetics code kintecus / / Comput. Fluid and Solid Mechanics. 2003 / Bathe (ed.). 1368- 1372.
  • [El. Res.]: https: / / gi thub. com/Niemeyer-Research-Group/pyMARS.
  • [El. Res.]: https: / /niemeyer-research-g1~oup .github. io/pyMARS.
  • Niemeyer Mestas Clayton pyMARS: an open software package for reducing chemical kinetics models / / 10th Meeting of the Western States Section of The Combustion Institute. Laramie, WY USA, 2017.
  • Mestas III Clayton Niemeyer pyMARS: Automatically reducing chemical kinetic models in Python // J. of Open Source Software. 2019. V. 4, iss. 41. 1543. DOI: 10.21105.joss.01543.
  • Mestas III Comparing chemical kineti!c model reduction techniques using pyMARS // THESIS submitted to Oregon State University Uniiversity Honors College, 2020.
  • Goodwin D. G., Moffat Speth R. l,. Cantera: An object-oriented software toolkit for chemical kinetics, thermodynamics, and processes. [El. Res.]: http://www. cantera. org. Version 2.3.0. 2017.
  • Lu Law Linear time reduction of large kinetic mechanisms with directed relation graph: n-heptane and iso-octane / / Combustion and Flame. 2006. V. 144, iss. 1- 2. 24- 36. DOI: 10.1016/ j.combustfiame.2005.02.015.
  • Dijkstra W. note on two in connexion with graphs // Numerische Mathematik. 1959. V. 1, iss. 1. 269- 271. DOI: 10.1007
  • Wagner D., Willhalm Speed-up techniques for shortest-path computations / / STACS 2007. Ed. W. Thomas, Weil. Lecture Notes in Cornputer Science. Berlin, Heidelberg: Springer, 2007. V. 4393. 23- 36. DOI:10.1007 / 978-3-540-70918-3_3.
  • Hagberg Schult D. Swart J. Exploring network structure, dynamics, and function using NetworkX // Proc. of the 7th Python in Science Conference. Ed. G. Varoquaux, Vaught, J. Millman. Pasadena, USA, 2008. 11- 15.
  • The CRECK Modeling Group. Detailed kinetic mechanisms. [El. Res.]: http: //creckmodeling.chem.polimi.it/menu-kinetics/menu-kinetics-detailed-mechanisms/.
Еще
QR-код для установки приложения SciUp Наведите камеру и скачайте бесплатное приложение SciUp