scholarly journals Egalitarian Kinetic Models: Concepts and Results

Energies ◽  
2021 ◽  
Vol 14 (21) ◽  
pp. 7230
Author(s):  
Denis Constales ◽  
Gregory Yablonsky ◽  
Yiming Xi ◽  
Guy Marin
Keyword(s):  
Chemical Kinetics ◽  
Kinetic Models ◽  
Chemical Kinetic ◽  
Complex Chemical ◽  
New Class ◽  
Kinetic Coefficients ◽  
Reversible Reactions ◽  
Analytic Expressions ◽  
Complex Chemical Reactions ◽  
Main Ideas

In this paper, two main ideas of chemical kinetics are distinguished, i.e., a hierarchy and commensuration. A new class of chemical kinetic models is proposed and defined, i.e., egalitarian kinetic models (EKM). Contrary to hierarchical kinetic models (HKM), for the models of the EKM class, all kinetic coefficients are equal. Analysis of EKM models for some complex chemical reactions is performed for sequences of irreversible reactions. Analytic expressions for acyclic and cyclic mechanisms of egalitarian kinetics are obtained. Perspectives on the application of egalitarian models for reversible reactions are discussed. All analytical results are illustrated by examples.

scholarly journals An out-of-distribution-aware autoencoder model for reduced chemical kinetics

2021 ◽  
Vol 0 (0) ◽  
pp. 0
Author(s):  
Pei Zhang ◽  
Siyan Liu ◽  
Dan Lu ◽  
Ramanan Sankaran ◽  
Guannan Zhang
Keyword(s):  
Chemical Kinetics ◽  
Kinetic Models ◽  
Chemical Kinetic ◽  
Reacting Flows ◽  
Training Data ◽  
Data Driven ◽  
Data Sets ◽  
Cfd Simulations ◽  
Reduced Chemistry ◽  
Continuum Scale

<p style='text-indent:20px;'>While detailed chemical kinetic models have been successful in representing rates of chemical reactions in continuum scale computational fluid dynamics (CFD) simulations, applying the models in simulations for engineering device conditions is computationally prohibitive. To reduce the cost, data-driven methods, e.g., autoencoders, have been used to construct reduced chemical kinetic models for CFD simulations. Despite their success, data-driven methods rely heavily on training data sets and can be unreliable when used in out-of-distribution (OOD) regions (i.e., when extrapolating outside of the training set). In this paper, we present an enhanced autoencoder model for combustion chemical kinetics with uncertainty quantification to enable the detection of model usage in OOD regions, and thereby creating an OOD-aware autoencoder model that contributes to more robust CFD simulations of reacting flows. We first demonstrate the effectiveness of the method in OOD detection in two well-known datasets, MNIST and Fashion-MNIST, in comparison with the deep ensemble method, and then present the OOD-aware autoencoder for reduced chemistry model in syngas combustion.</p>

scholarly journals ANALYSIS INFORMATIVITY OF KINETIC PARAMETERS OF COMPLEX CHEMICAL REACTIONS

2020 ◽  
pp. 70-80
Author(s):  
Зульфия Абударовна Хамидуллина ◽  
Альбина Сабирьяновна Исмагилова ◽  
Семен Израилевич Спивак
Keyword(s):  
Inverse Problems ◽  
Kinetic Parameters ◽  
Chemical Reactions ◽  
Chemical Reaction ◽  
Rate Constants ◽  
Parametric Identification ◽  
Chemical Kinetic ◽  
Complex Chemical ◽  
Complex Chemical Reaction ◽  
Complex Chemical Reactions

Настоящая работа посвящена параметрической идентификации сложных химических реакций. Сформулирована и доказана теорема о соответствии структуры механизма сложной химической реакции с матрицей связей. Разработан и автоматизирован теоретико-графовый алгоритм для решения обратных задач химической кинетики, позволяющий выделить число и вид независимых комбинаций констант скоростей элементарных стадий непосредственно из графа химической реакции. In this paper parametric identification of complex chemical reactions is presented. The theorem on the correspondence of the structure of the mechanism of a complex chemical reaction with a matrix of bonds is formulated and proved. The graph and theoretic algorithm to solve of the inverse problems of the chemical kinetic allowing to show the number and type of independent combinations of the rate constants of the elementary stages directly from the graph of the chemical reactions is developed.

scholarly journals Application of the genetic algorithm method in the problem of chemical kinetics of the oxidative regeneration process

2021 ◽  
Vol 2131 (2) ◽  
pp. 022007
Author(s):  
O V Dubinets ◽  
I M Gubaidullin ◽  
R M Uzyanbaev ◽  
M K Vovdenko ◽  
I G Lapshin
Keyword(s):  
Experimental Data ◽  
Genetic Algorithm ◽  
Chemical Kinetics ◽  
Laboratory Installation ◽  
Complex Chemical ◽  
Oxidative Regeneration ◽  
Genetic Algorithm Method ◽  
Complex Chemical Reactions ◽  
Kinetics Of

Abstract Annotation. One of the main problems in chemical kinetics is the establishment of the mechanisms of complex chemical reactions. The inverse problem of chemical kinetics is understood as the determination of the dependence of the concentration of the participating components on the basis of experimental data obtained from a laboratory installation for the oxidative regeneration of coked catalysts. One of the main methods used in inverse problems the genetic algorithm. The algorithms considered in the article make it possible to determine the values of the rate constants of the considered chemical stages.

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