probenerИзвестия высших учебных заведений. ПРОБЛЕМЫ ЭНЕРГЕТИКИPower engineering: research, equipment, technology1998-99032658-5456Kazan State Power Engineering University10.30724/1998-9903-2023-25-1-24-44probener-2551Research ArticleЭНЕРГЕТИЧЕСКИЕ СИСТЕМЫ И КОМПЛЕКСЫENERGY SYSTEMS AND COMPLEXESБиодизельное топливо. Часть III. Квантово-химическое исследование и моделирование процессаBiodiesel fuel. Part III. Quantum chemical research and simulation of the processМазановС. В.MazanovS. V.

Мазанов Сергей Валерьевич – канд. техн. наук

Казань

Mazanov Sergey Valerievich – Ph.D. tech. sciences

Kazan

serg989@yandex.ruГумеровФ. М.GumerovF. M.

Гумеров Фарид Мухамедович – д-р техн. наук

Казань

Gumerov Farid Mukhamedovich – Doctor of engineering sciences

Kazan

KурдюковА. И.KourdioukovA. I.

Курдюков Александр Иванович – канд. хим. наук

Казань

Kourdioukov Alexander Ivanovich – Ph.D. chem. sciences

Kazan

ГабитоваА. Р.GabitovaA. R.

Габитова Асия Радифовна – канд. техн. наук

Казань

Gabitova Asiya Radifovna – Ph.D. tech. sciences

Kazan

УсмановР. А.UsmanovR. A.

Усманов Рустем Айтуганович – д-р техн. наук

Казань

Usmanov Rustem Aituganovich – Doctor of engineering sciences

Kazan

СафиуллинаЛ. Х.SafiullinaL. Kh.

Сафиуллина Лина Хатыповна – канд. техн. наук

Казань

Safiullina Lina Khatypovna – Ph.D. tech. sciences

Kazan

ЗариповЗ. И.ZaripovZ. I.

Зарипов Зуфар Ибрагимович – д-р техн. наук

Казань

Zaripov Zufar Ibragimovich – Doctor of engineering sciences

Kazan

ШаповаловЮ. А.ShapovalovYu. A.

Шаповалов Юрий Александрович – д-р техн. наук

Алматы

Shapovalov Yury Aleksandrovich – Doctor of engineering sciences

Almaty

Казанский национальный исследовательский технологический университет»РоссияKazan National Research Technological UniversityRussian FederationКазахский национальный университет им. аль-ФарабиКазахстанKazakh National University named after al-FarabiKazakhstan2023230420232512444Copyright © Мазанов С.В., Гумеров Ф.М., Kурдюков А.И., Габитова А.Р., Усманов Р.А., Сафиуллина Л.Х., Зарипов З.И., Шаповалов Ю.А., 20232023Мазанов С.В., Гумеров Ф.М., Kурдюков А.И., Габитова А.Р., Усманов Р.А., Сафиуллина Л.Х., Зарипов З.И., Шаповалов Ю.А.Mazanov S.V., Gumerov F.M., Kourdioukov A.I., Gabitova A.R., Usmanov R.A., Safiullina L.K., Zaripov Z.I., Shapovalov Y.A.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.energyret.ru/jour/article/view/2551ЦЕЛЬ

ЦЕЛЬ. Цель работы заключалась в использовании ассоциатной парадигмы для корректного квантово-химического описания некаталитических и каталических сверхкритических флюидных процессов переэтерификации триглицеридов спиртами и гидролиза триглицеридов и в моделировании одностадийного процесса получения биодизельного топлива, осуществляемого в сверхкритических флюидных условиях с его последующим масштабированием на коммерческий уровень.

МЕТОДЫ

МЕТОДЫ. Для описания квантово-химических исследований использован программный продукт Gaussian09. Моделирование процесса проведено с использованием программного продукта «ASPEN Plus» v2006. Поведение термодинамических систем при высоких температурах и давлениях смоделировано с использованием «RK ASPEN EOS». Для моделирования процессов, осуществляемых при низких давлениях, использованы математические модели UNIQUAC и UNIFAC-LL. Масштабирование процесса проведено в программе VMGSim.

РЕЗУЛЬТАТЫ

РЕЗУЛЬТАТЫ. Третья часть обзора акцентирует внимание на квантово-химическом моделировании реакции переэтерификации, осуществляемой в сверхкритических флюидных условиях. Показано, что учет ассоциативной парадигмы позволяет получать расчетные константы скорости реакции, по порядку согласующиеся с экспериментальными величинами. А также проведен анализ и представлены результаты моделирования процесса получения биодизельного топлива и его масштабирования на коммерческий уровень, производительностью до 9000 т/год.

ЗАКЛЮЧЕНИЕ

ЗАКЛЮЧЕНИЕ. Проведенный анализ показал, что биодизельное топливо может быть конкурентноспособным топливом на нашем и мировом рынке.

THE PURPOSE

THE PURPOSE. The purpose of this work was to use the associated paradigm for a correct quantum-chemical description of non-catalytic and catalytic supercritical fluid processes of transesterification of triglycerides with alcohols and hydrolysis of triglycerides and to model a one-stage process for obtaining biodiesel fuel, carried out under supercritical fluid conditions with its subsequent scaling to the commercial level.

METHODS

METHODS. The Gaussian09 software product was used to describe quantum chemical studies. The process modeling was carried out using the ASPEN Plus® v2006 software product. The behavior of thermodynamic systems at high temperatures and pressures is modeled using "RK ASPEN EOS". For modeling processes carried out at low pressures, mathematical models UNIQUAC and UNIFAC-LL were used. The scaling of the process was carried out in the VMGSim program.

RESULTS

RESULTS. The third part of the review focuses on the quantum-chemical modeling of the transesterification reaction carried out under supercritical fluid conditions. It is shown that taking into account the associative paradigm makes it possible to obtain calculated reaction rate constants that agree in order with the experimental values. And also an analysis was carried out and the results of modeling the process of obtaining biodiesel fuel and scaling it to a commercial level, with a capacity of up to 9000 tons / year, were presented.

CONCLUSION

CONCLUSION. The conducted analysis showed that biodiesel fuel can be a competitive fuel in our and the world market.

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The authors declare that there are no conflicts of interest present.