Быстрая молекулярная реконструкция химического состава сложных углеводородных смесей

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Abstract

Предложен новый эвристический подход для проведения стохастической молекулярной реконструкции значительно быстрее. За основу взят двухступенчатый метод, объединяющий стохастическую реконструкцию и реконструкцию максимизацией энтропии. В предложенном методе поиск оптимальных параметров распределений осуществляется при решении нескольких сравнительно простых оптимизационных задач. Предложенный метод позволил реконструировать состав образца вакуумного газойля как минимум в 100 раз быстрее классического подхода с генетическими алгоритмами.

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Н. А. Глазов

Институт катализа СО РАН

Author for correspondence.
Email: glazov@catalysis.ru
Russian Federation, Новосибирск

А. Н. Загоруйко

Институт катализа СО РАН

Email: glazov@catalysis.ru
Russian Federation, Новосибирск

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Supplementary files

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2. Fig. 1. Simulated distillation (ASTM D2887-97a) of the sample.

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3. Fig. 2. Examples of the obtained curves of simulated distillation for reconstructed compositions based on the “non-stochastic” method. Dots – experiment, line – calculation. Each graph corresponds to a different initial approximation.

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4. Fig. 3. Calculated curves of simulated distillation. a – initial approximation, b – after the first iteration, c – after the fifth iteration. Points – experiment, line – calculation using stochastic reconstruction, dotted line – calculation result after entropy maximization.

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