Chemical Affinity Tensor and Chemical Reaction Front Propagation: Theory and FE-Simulations

2017 ◽  
pp. 119-133 ◽  
Author(s):  
A.B. Freidin ◽  
I.K. Korolev ◽  
S.P. Aleshchenko ◽  
E.N. Vilchevskaya
2016 ◽  
Vol 202 (2) ◽  
pp. 245-259 ◽  
Author(s):  
Alexander B. Freidin ◽  
Igor K. Korolev ◽  
Sergey P. Aleshchenko ◽  
Elena N. Vilchevskaya

Author(s):  
Alexander B. Freidin

We consider a stress-assist chemical reaction front propagation in a deformable solid undergoing a localized chemical reaction between solid and gas constituents. The reaction is sustained by the diffusion of the gas constituent through the transformed solid material. We introduce a chemical transformations strain tensor that relates two reference configurations of solid constituents. Then mass, momentum and energy balances are written down for the open system considered and the expression of the entropy production due to the reaction front propagation in a solid with arbitrary constitutive equations is derived. As a result, the expression of the chemical affinity tensor is obtained. Kinetic equation for the chemical reactions front propagation is formulated in a form of the dependence of the front velocity on normal components of the chemical affinity tensor. The locking effect — blocking the reaction by stresses is demonstrated. Finally the kinetic equation for the bulk chemical reaction is derived in a form of the dependence of the reaction rate on the first invariant of the chemical affinity tensor.


2016 ◽  
Vol 685 ◽  
pp. 789-793
Author(s):  
Kamila A. Aligozhina ◽  
Anna G. Knyazeva

This work presents two-dimensional model of exothermal chemical reaction propagation at the conditions of dissimilar materials conjugation when ignition is carried out from end. The melting of the reagent is taken into account in the model. The convergence of numerical algorithm was studied. It was demonstrated that conversion regimes are different for various properties of conjugated materials.


1930 ◽  
Vol 3 (4) ◽  
pp. 631-639
Author(s):  
John T. Blake

Abstract WHEN a chemical reaction takes place, it is usually accompanied by an absorption or evolution of heat. The amount of the heat interchange is not a direct measure of the chemical affinity involved in the reaction, nor is it a measure of the free energy of the reaction. The heat of reaction, however, is a measure of the total change in internal energy and is of importance, therefore, in calculating the effect of temperature on a reaction and in elucidating the mechanism of it.


1993 ◽  
Vol 287-288 ◽  
pp. A380
Author(s):  
B. Rausenberger ◽  
W. Świȩch ◽  
W. Engel ◽  
A.M. Bradshaw ◽  
E. Zeitler

2020 ◽  
pp. 146808742094461
Author(s):  
Jingyi Su ◽  
Peng Dai ◽  
Zheng Chen

Natural gas is a promising alternative fuel which can be used in internal combustion engines to achieve low carbon emission and high thermal efficiency. However, at high compression ratio, super-knock due to detonation development might occur. In this study, the autoignitive reaction front propagation and detonation development from a hot spot were investigated numerically and the main component of natural gas, methane, was considered. The objective is to assess the performance of different kinetic models in terms of predicting hot spot–induced detonation development in methane/air mixtures. First, simulations for the constant-volume homogeneous ignition in a stoichiometric methane/air mixture were conducted. The ignition delay time, excitation time, critical temperature gradient, thermal sensitivity and reduced activation energy predicted by different kinetic models were obtained and compared. It was found that there are notable discrepancies among the predictions by different kinetic models. Then, hundreds of one-dimensional simulations were conducted for detonation development from a hot spot in a stoichiometric CH4/air mixture. Different autoignition modes were identified and the detonation regimes were derived based on the peak pressure and reaction front propagation speed. It was found that even at the same conditions, different propagation modes can be predicted by different kinetic models. The broadest detonation development regime was predicted by the reduced GRI mechanism, while a relatively narrow regime was predicted by the recent kinetic models such as FFCM-1 and Aramco 3.0. The present results indicate that super-knock prediction strongly depends on the kinetic model used in simulations. Therefore, significant efforts should be devoted to the development and validation of kinetic models for natural gas at engine conditions.


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