Few-Step Kinetic Model of Gaseous Autocatalytic Ethane Pyrolysis and Its Evaluation by Means of Uncertainty and Sensitivity Analysis

Safiullina, L. F.; Stoyanovskaya, Olga P.; Стадніченко, О. А.; Gubaydullin, I. M.; Снытников, В. Н.; Novichkova, A. V.

doi:10.1515/cppm-2014-0008

Cited by 14 publications

(5 citation statements)

References 22 publications

(39 reference statements)

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The degree of conversion of ethane at the time of the setting at these temperatures is about 40% (see the figure 2), which corresponds to the experimental data [4,11]. For more accurate accounting of chemical transformations in the unsteady flow of the reacting gas it is planned to perform the modification of the model with the introduction of equations that are based on the radical mechanism of ethane pyrolysis [5]. It is assumed that such an accounting will allow one to calculate with higher accuracy not only the conversion of ethane with the change of the target product (ethylene) concentration, but also the relations between the reaction byproducts such as methane, hydrogen and others.…”

Section: Information Technology and Nanotechnology (Itnt-2016) 586mentioning

confidence: 79%

See 1 more Smart Citation

Mathematical Modeling of Ethane Pyrolysis Using Eno Schemes

Gubaydullin¹,

Пескова²,

Стадніченко³

2016

Collection of Selected Papers of the II International Conference on Information Technology and Nanotechnology

Self Cite

View full text Add to dashboard Cite

Abstract. In this paper an algorithm for constructing ENO schemes on unstructured grids for Navier-Stokes equations supplemented by the equations for the concentrations of chemicals is considered. A second order accuracy scheme, based on the linear reconstruction of a function in cells, is presented. The mathematical model was verified on the task of analyzing the gas-dynamic parameters of the gross reaction of ethane pyrolysis.

show abstract

Section: Information Technology and Nanotechnology (Itnt-2016) 586mentioning

confidence: 79%

“…ms The simulation of gas flows on the example of ethane pyrolysis using ANSYS Fluent package was carried out in [5]. In this article the difference scheme on the basis of essentially non-oscillatory high-accuracy algorithm for the simulation of gas flows is proposed.…”

Section: Y X T Y mentioning

confidence: 99%

Mathematical Modeling of Ethane Pyrolysis Using Eno Schemes

Gubaydullin¹,

Пескова²,

Стадніченко³

2016

Collection of Selected Papers of the II International Conference on Information Technology and Nanotechnology

Self Cite

View full text Add to dashboard Cite

show abstract

“…Figure 4 shows that at the lowest temperature of 869 • C, the main products of ethane pyrolysis in order of decreasing concentration were ethylene and acetylene followed by methane, with very little benzene detected at any of the residence times considered. The presence of methane suggests an initial breakdown of the ethane fuel C-C bond to form methyl radicals, followed by hydrogenation to form methane [51]. It is also interesting to note that the level of methane remained approximately constant at all residence times at this low temperature of 869 • C. This observation suggests that once methane was formed, there was an absence of subsequent methane dehydrogenation; this suggestion is supported by an observation made above for methane pyrolysis (Section 4.1), where no conversion of methane was observed until 1120 • C.…”

Section: Ethane Fuelmentioning

confidence: 99%

Sampling of Gas-Phase Intermediate Pyrolytic Species at Various Temperatures and Residence Times during Pyrolysis of Methane, Ethane, and Butane in a High-Temperature Flow Reactor

et al. 2023

View full text Add to dashboard Cite

Air pollution in many major cities is endangering public health and is causing deterioration of the environment. Particulate emissions (PM) contribute to air pollution as they carry toxic polyaromatic hydrocarbons (PAHs) on their surface. Abatement of PM requires continuous strict emission regulation and, in parallel, the development of fuels with reduced formation of PM. Key processes in the formation of PM are the decomposition of hydrocarbon fuels and the synthesis of potential precursors that lead to the formation of benzene rings and thereafter growth to PAHs and eventually PM. Methane, ethane and butane are important components of natural gas and liquefied petroleum gas, and are also widely used in transportation, industrial processes and power generation. This paper reports on a quantitative investigation of the intermediate gaseous species present during pyrolysis of methane, ethane and butane in a laminar flow reactor. The investigation aimed to further the understanding of the decomposition process of these fuels and the subsequent formation of aromatic rings. The pyrolysis of methane, ethane and butane were carried out in a tube reactor under laminar flow conditions and within a temperature range of 869–1213 °C. The fuels were premixed in nitrogen carrier gas at a fixed carbon atom concentration of 10,000 ppm, and were pyrolysed under oxygen-free conditions. Intermediate gaseous species were collected from within the tube reactor at different residence times using a specially designed high-temperature ceramic sampling probe with arrangements to quench and freeze the reactions at entry to the probe. Identification and quantification of intermediate species were carried out using a gas chromatography-flame ionization detector (GC-FID). During methane pyrolysis, it was observed that as the concentration of acetylene increased, the concentration of benzene also increased, suggesting that the benzene ring is formed via the cyclo trimerisation of acetylene. With all three fuels, all intermediate species disappeared at higher temperatures and residence times, suggesting that those species converted into species higher than benzene, for example naphthalene. It was observed that increasing carbon chain length lowered the temperature at which fuel breakdown occurred and also affected the relative abundance of intermediate species.

show abstract

“…При проведении глобального анализа чувствительности [Nurislamova et al, 2014] для ранжирования влияния констант скоростей стадий на изменение расчетных концентрации вещества и функционала модели (2) использовались полные глобальные показатели чувствительности S tot i (6). Интегралы для определения дисперсий вычислялись методом Монте-Карло.…”

Section: результаты вычислительных экспериментовunclassified

Research and reduction of mathematical model of chemical reaction by Sobol method

Safiullina¹,

Gubaydullin²

2016

CRM

View full text Add to dashboard Cite

1 Уфимский государственный нефтяной технический университет, Россия, 450062, г. Уфа, ул. Космонавтов, д. 1 2 Инстутут нефтехимии и катализа РАН, Россия, 450075, г. Уфа, пр. Октября, д. 141 E-mail: a Nurislamova_LF@mail.ru, b IrekMars@mail.ru Получено 22.03.2016. Принято к публикации 04.08.2016.В работе предложена методика упрощения математической модели химической реакции за счет сокращения числа стадий схемы реакции, основанная на анализе чувствительности целевой функции к изменению параметров модели. Функционал характеризует меру близости расчетных значений по исходной кинетической схеме реакции и схеме, полученной возмущением ее параметров. Преимуществом данной методики является возможность анализа сложных кинетических схем и редуцирования кинетических моделей до размеров, приемлемых с точки зрения точности описания и простоты практического использования. В функционал можно включить результаты вычислительных экспериментов при различных условиях проведения реакции и таким образом получить компактную схему, согласующуюся с детальной схемой для требуемого диапазона условий. Анализ чувствительности функционала модели позволяет выявить те параметры, которые обеспечивают наибольший (или наименьший) вклад на результат моделирования процесса. Математическая модель может содержать параметры, изменение значений которых не влияет на качественное и количественное описание процесса. Вклад таких параметров в значение функционала не будет иметь большого значения. Поэтому стадии, которые не служат для моделирования кинетических кривых веществ, можно исключить из рассмотрения. С применением данной методики была исследована кинетическая схема реакции окисления формальдегида, детальный механизм которой включает в себя 25 стадий и 15 веществ. На основании локального и глобального анализа чувствительности определены наиболее значимые стадии процесса, влияющие на общую динамику изменения концентраций целевых веществ реакции. Получена редуцированная схема модельной реакции окисления формальдегида, которая так же описывает поведение основных веществ реакции, как и детальная схема, но имеет значительно меньшее число стадий реакций. Приведены результаты сравнительного анализа моделирования реакции окисления формальдегида по детальной и редуцированной схемам. В статье приведены вычислительные аспекты решения задач химической кинетики глобальным методом Соболя И. М. на примере данной реакции. Приведены результаты сравнения локальных, глобальных и полных глобальных коэффициентов чувствительности.Ключевые слова: анализ чувствительности, математическая модель реакции, редуцирование схемы реакции, реакция окисления формальдегида Работа выполнена при поддержке РФФИ (проекты 15-07-01764, 16-37-00063).

show abstract

Few-Step Kinetic Model of Gaseous Autocatalytic Ethane Pyrolysis and Its Evaluation by Means of Uncertainty and Sensitivity Analysis

Cited by 14 publications

References 22 publications

Mathematical Modeling of Ethane Pyrolysis Using Eno Schemes

Mathematical Modeling of Ethane Pyrolysis Using Eno Schemes

Sampling of Gas-Phase Intermediate Pyrolytic Species at Various Temperatures and Residence Times during Pyrolysis of Methane, Ethane, and Butane in a High-Temperature Flow Reactor

Research and reduction of mathematical model of chemical reaction by Sobol method

Contact Info

Product

Resources

About