Use of detailed kinetic mechanisms during modeling of phenomena, including chemical transformations, is important for complete and precise description of processes in wide range of initial and boundary conditions. Since use of detailed kinetic mechanisms in multidimensional hydrodynamic calculations is generally impossible due to high computational complexity, a problem of reduction of kinetic mechanisms is a necessary step towards the use of detailed kinetic information in multidimensional calculations. A systematic procedure for simplification of kinetic mechanisms, based on combining of non-empiric techniques for mechanisms simplification (DRG, CSP and sensitivity analysis) is introduced in the article. It is shown, that applying of developed procedure allows obtaining the most compact reduced mechanisms, containing less number of species and reactions compared to applying of techniques separately. Comparison to mechanisms, obtained previously by means of expert analysis, is present. Procedure has been applied to simplify mechanisms of combustion of kerosene surrogate and tar gasification. As a result mechanism of combustion of kerosene surrogate, consisting of 71 species and 417 reactions, has been reduced to 47 species and 92 reactions. Mechanism of tar gasification, consisting of 177 species and 879 reversible reactions has been reduced to 81 species and 131 irreversible reactions.
Систематическая процедура упрощения кинетических механизмов химических процессов
Использование детальных кинетических механизмов при моделировании явлений, включающих химические превращения, важно для полного и точного описания процессов в широком диапазоне начальных и граничных условий. Поскольку использование детальных кинетических механизмов в многомерных гидродинамических расчетах, как правило, невозможно из-за высокой вычислительной сложности, задача редуцирования кинетических механизмов является необходимым этапом на пути использования детальной кинетической информации в многомерных расчетах. В статье излагается систематическая процедура упрощения кинетических механизмов, основанная на использовании комбинации неэмпирическая методов упрощения механизмов (DRG, CSP и анализа чувствительности.). Показано, что применение разработанной процедуры позволяет получать наиболее компактные редуцированные механизмы, содержащие меньшее количество веществ и реакций, по сравнению с использованием отдельных методов редуцирования. Приведено сравнение механизмов, полученных при помощи разработанной процедуры с ранее полученными методом экспертного анализа механизмами. Процедура применена для упрощения механизмов горения суррогата керосина и газификации углеводородов. В результате механизм горения суррогата керосина из 71 вещества и 417 реакций был уменьшен до 47 веществ и 92 реакций. Механизм газификации углеводородов из 177 веществ и 879 обратимых реакций был уменьшен до 83 вещества и 278 необратимых реакций.
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