Mechanism reduction of chemical reaction based on sensitivity analysis: development and testing of some new procedure

Safiullina, L. F.; Gubaydullin, I. M.

doi:10.1007/s10910-017-0760-x

Cited by 10 publications

(6 citation statements)

References 20 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…As the initial values of the concentrations of substances xij sh1 with which the comparison was carried out, we took the values obtained by a numerical solution of system (1)-(6) with the initial data. The full global Si tot sensitivity indices are used to rank the effect of all the rate constants of the stages on the change in the functional values, which were calculated using formula (7). Integrals of high multiplicity for determining dispersions were calculated by the quasi-Monte Carlo method.…”

Section: Scheme Of Transformations Of Catalytic Reforming Of Gasolinementioning

confidence: 99%

“…The results of the study. The results of reduction depend on many factors [7], including the choice of stage selection criterion. The values of the global sensitivity coefficients are normalized and can take values from zero to unity.…”

Section: Scheme Of Transformations Of Catalytic Reforming Of Gasolinementioning

confidence: 99%

“…The computational technique for analyzing multistage chemical reactions based on its mathematical model and assessing the sensitivity of the model parameters to changes in kinetic and technological parameters were developed be the authors of the article [7,8]. The sensitivity analysis of mathematical model is becoming increasingly important in connection with the development of computer technology and computer modeling of chemical-technological processes.…”

mentioning

confidence: 99%

See 2 more Smart Citations

Sensitivity analysis of the mathematical model of catalytic reforming of gasoline

Safiullina¹,

Gubaydullin²,

Коледина³

et al. 2019

Computational Mathematics and Information Technologies

View full text Add to dashboard Cite

Detailed kinetic model is required to study one of the most important oil refining processes, which is catalytic reforming. The difficulty arises in connection with a large number of components of the reaction mixture and a large number of stages of chemical transformations in developing the kinetic model. The conversion scheme of catalytic reforming of gasoline includes 171 stages. The individual components are combined in 37 groups belonging to the following classes: normal paraffins, isoparaffins, five-membered naphthenes, six-membered naphthenes and aromatic hydrocarbons. An alternative may be reduced reaction mechanisms that are applicable to solve the problem and provide realistic description of the process. In this paper, the sensitivity analysis technique of the mathematical model was used. It was developed by the authors to obtain a reduced mechanism. The new technique has been developed for analyzing complex kinetic schemes and reducing kinetic models to sizes acceptable from the point of view of accuracy of description and ease of practical use. In this work, the global Sobol method was used to obtain a reduced model of catalytic reforming of gasoline. The model parameters were determined by a global analysis of the sensitivity of the functional of the mathematical model to the variation of the rate constants of the stages. The least influential stages of catalytic reforming of gasoline were revealed. The influence of the exclusion of these stages on the kinetics of the process from the chemical point of view is investigated. The reduced scheme for the catalytic reforming of gasoline is proposed. It provides quite satisfactory agreement both in temperature profiles and in concentration profiles of significant substances.

show abstract

Section: Scheme Of Transformations Of Catalytic Reforming Of Gasolinementioning

confidence: 99%

Section: Scheme Of Transformations Of Catalytic Reforming Of Gasolinementioning

confidence: 99%

mentioning

confidence: 99%

See 1 more Smart Citation

Sensitivity analysis of the mathematical model of catalytic reforming of gasoline

Safiullina¹,

Gubaydullin²,

Коледина³

et al. 2019

Computational Mathematics and Information Technologies

View full text Add to dashboard Cite

show abstract

“…Основной задачей, рассматриваемой при исследовании чувствительности, является анализ влияния малых изменений конструктивных параметров и внешних условий на режим работы реактора [3][4]. В данной работе на примере реакции окисления ксилола до фталевого ангидрида определены наиболее влиятельные технологические параметры трубчатого реактора.…”

Section: Introductionunclassified

Study of the Parametric Sensitivity of Tubular Reactors

Safiullina

Gubaydullin

2021

Вестник Башкирского Университета

View full text Add to dashboard Cite

When carrying out exothermic reactions in tubular reactors with external heat exchange, as is known, a problem arises associated with parametric sensitivity. The main task considered in the study of sensitivity is to analyze the effect of small changes in design parameters and external conditions on the operating mode of the reactor. In this work, using the example of the oxidation reaction of xylene to phthalic anhydride, the most influential technological parameters of a tubular reactor are determined. A mathematical model of the reaction is constructed, which describes the dynamics of a tubular reactor using the equations of material and heat balance. The parametric sensitivity of the reaction zone temperature was studied in terms of the parameters G (surface mass velocity), d (reactor diameter), T 0 (initial temperature), T x0 (initial temperature of the cooling agent), mA (molar fractions of raw materials), and m O2 (molar fractions of initiator). The maximum sensitivity for all parameters is achieved in the temperature range corresponding to the inflection in the temperature profile. This character of the sensitivity change is quite typical for tubular reactors and should be taken into account when constructing their control systems. The fact of the high sensitivity of the operating variables to the variation of the input values at the beginning of the reaction zone shows that it is necessary to have the most accurate data on the input values of the variables. When controlling the reactor, it is necessary to keep in mind that small perturbations of the initial temperature of the reaction zone and the initial temperature of the cooling agent can lead to a rapid and significant increase in the reaction temperature.

show abstract

“…Campbell's method has been used by several authors to gain a better understanding of the kinetics underlying experimental results as for example in the mechanism of hydrogen oxidation by Nurislamova and Gubaydullin 27 or the chain growth in the Fischer‐Tropsch synthesis by Filot et al 28 . However, most of those studies deal with heterogeneously catalyzed reactions such as the water‐gas shift reaction on nickel 29 or the methanol synthesis supported by a copper catalyst 30 .…”

Section: Introductionmentioning

confidence: 99%

Detailed chemomechanistic sensitivity study on the alkoxylation of fatty amines

Müller

Eeten

Winkenwerder

et al. 2020

Int J of Chemical Kinetics

View full text Add to dashboard Cite

The mechanism of the autocatalytic alkoxylation of fatty amines was elucidated using a combined experimental and theoretical approach. The kinetic parameters of the elementary reaction steps are fitted to the experimental data gained in semibatch for propylene and butylene oxides with dodecylamine. A quality-offit sensitivity study was conducted to assess the robustness and accuracy of the model. Herein, we identified the kinetic parameters that are either crucial for a good fit or rate controlling in terms of the overall kinetics. It was found that the critical steps are the activation of the epoxide ring by a hydroxyl group present on either the intermediate or final product, highlighting the autocatalytic nature of the reaction. Furthermore, we introduced a so-called degree of conversion control to characterize the importance of each elementary reaction step toward the epoxide conversion. The degree of conversion control showed that the uncatalyzed route toward the secondary amine is only influential at low conversion. At higher conversion the route via the catalytic intermediate dominates. Alternative mechanisms were investigated as well but did not significantly improve the quality of fitting and were thus discarded.

show abstract

Mechanism reduction of chemical reaction based on sensitivity analysis: development and testing of some new procedure

Cited by 10 publications

References 20 publications

Sensitivity analysis of the mathematical model of catalytic reforming of gasoline

Sensitivity analysis of the mathematical model of catalytic reforming of gasoline

Study of the Parametric Sensitivity of Tubular Reactors

Detailed chemomechanistic sensitivity study on the alkoxylation of fatty amines

Contact Info

Product

Resources

About