CN109767815B - Method for simplifying combustion reaction mechanism based on rate uncertainty - Google Patents
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Abstract
The present invention is a method for simplifying the combustion reaction mechanism based on rate uncertainty. Simulating a fuel combustion process in a PSR zero-dimensional homogeneous combustor according to a detailed reaction mechanism model to obtain characteristic parameters of product concentration, temperature change conditions and ignition delay time under set conditions, selecting strongly coupled components by adopting a GDRG method, performing global sensitivity analysis on a combustion reaction mechanism by adopting a FAST method under the condition of rate uncertainty, optimizing a combustion reaction mechanism rate coefficient by utilizing a least square method to simplify the mechanism and accurately predict combustion characteristic parameters, and finally optimizing the model by applying an optimization algorithm. The invention greatly reduces the time required by numerical calculation on the premise of ensuring the completeness and reliability of the reaction mechanism.
Description
Technical Field
The invention relates to the technical field of computer simulation of a combustion process, in particular to a method for simplifying a combustion reaction mechanism based on rate uncertainty.
Background
The combustion of fuel powers most plants in production and life, where the proportion of hydrocarbon fuel burned is over 60%. With the gradual exhaustion of fossil energy and the increasing demand for environmental protection, how to improve the combustion efficiency of fuel and reduce the pollution caused by combustion becomes an urgent task in the field of combustion. The combustion of fuel involves the coupling of multiple fields, such as flow, heat transfer and chemical reactions, which is a very complex process. Improvements in computer technology have made it possible to solve simulations of fuel combustion, numerical calculations playing an increasingly important role, in particular in the design of burners, the organisation of the combustion process and the control of pollutants. Hundreds of intermediate products and elementary products are involved in the combustion process of the fuel, and the convergence rate of the whole calculation process is very slow due to the huge number of processes, even the situation of no convergence occurs. Therefore, under the condition that the calculation accuracy meets the requirement, the intermediate products and elementary reactions with the contents lower than the set threshold value can be ignored, so that the calculation process of the reactions is simplified, and the calculation time is greatly reduced. Therefore, simplification of the combustion mechanism of hydrocarbon fuels is an important research direction in the field of combustion.
At present, the combustion mechanism simplification methods mainly have two main categories: the first type is to reduce the number of elementary reactions, such as the SA and PCA methods, etc., and the second type is to reduce the components in the reaction kinetic model, such as DRG, PFA, DRGEP, etc. Under the condition of a large reaction kinetic model, the two methods are generally matched with each other, namely, the model is simplified by a component screening method in the first stage, redundant chemical reactions are deleted by other means in the second stage, and finally the purpose of mechanism simplification is achieved. It should be noted here that whether the deletion of the elementary reaction or the deletion of the intermediate product is performed, a certain reaction rule needs to be followed, and the simplified reaction mechanism finally obtained is also in accordance with the reaction rule.
Although the method for simplifying the combustion mechanism can greatly improve the mechanism of the combustion reaction, the results obtained by the simplification are still insufficient for numerical calculation: for one, the simplified mechanism obtained by the above method is not ideal for particular applications, especially combustion in engines, and is less effective especially under conditions of large component mechanical applications. In the second place, the methods for simplifying the reaction mechanism do not consider the influence of uncertainty of reflecting the rate coefficient on the mechanism, and may lead to the strengthening of unimportant components and elementary reactions and the weakening of important components and elementary reactions. This condition can seriously affect the representation of important elementary reactions and main reaction paths in the fuel combustion process, and the larger the amplitude of mechanism simplification, the higher the uncertainty of the mechanism
Disclosure of Invention
The invention provides a method for simplifying a combustion reaction mechanism based on rate uncertainty for solving the existing problems, and the invention provides the following technical scheme:
a method for simplifying combustion reaction mechanisms based on rate uncertainty, comprising the steps of:
the method comprises the following steps: simulating the combustion process of the fuel in the PSR zero-dimensional homogeneous combustor according to a detailed reaction mechanism model to obtain characteristic parameters of product concentration, temperature change conditions and ignition delay time under set conditions;
step two: simplifying 1000 combustion mechanism models by a GDRG method, and deleting non-strongly coupled combinations in the detailed reaction mechanism models;
step three: performing global sensitivity analysis on a combustion reaction mechanism by a FAST method under the condition of rate uncertainty, and setting a sensitivity coefficient threshold value according to the sensitivity coefficient of each elementary reaction obtained by the FAST method to delete the elementary reactions;
step four: optimizing a combustion reaction mechanism rate coefficient by using a least square method, so that a simplified mechanism accurately predicts combustion characteristic parameters;
step five: comparing the ignition delay time obtained by the obtained mechanism after numerical calculation with the ignition delay time obtained by the combustion detailed reaction mechanism model, wherein when the error is within a required range, the adjustment is not needed, and when the error is greater than the requirement, the set sensitivity coefficient threshold value is adjusted.
Preferably, the second step is specifically:
the first step is as follows: counting the probability of the non-coupling component by using a probability mode through a GDRG method;
the second step is that: uniformly sampling 1000 sample points in a parameter space of an uncertainty rate coefficient;
the third step: and (3) simplifying 1000 combustion mechanism models by applying a DRG (dry-gas-liquid) method, and deleting non-coupled combinations in the models.
Preferably, the third step is specifically:
the first step is as follows: measuring the global sensitivity coefficient of each elementary reaction in a mode of disturbing the elementary reaction by using a FAST method;
the second step is that: setting a sensitivity coefficient threshold value, and deleting elementary reactions below the threshold value;
the third step: the global sensitivity coefficient of the elementary reaction is obtained by the following formula:
wherein, y i Parameters (such as concentration, temperature, etc.) of the ith outlet; n is a radical of s Number of division points for sampling a curve, wherein the sampling points are in s-degree on the curve k ＝2kπ/N s ，k＝1,2,3…N s Sampling is carried out;
are the fourier coefficients of the ith exit parameter.
Preferably, the sensitivity coefficients are represented by fourier coefficients.
Preferably, the fourth step is specifically:
the first step is as follows: the objective function is optimized with a minimum multiplication such that the function f of the rate coefficients t (A i ,β i ,E i ) Tends to 0;
the second step: calculating to obtain a corresponding appropriate rate coefficient parameter A by the following formula i ,β i ,E i ：
Wherein, A i ，β i ,E i The pre-factor, dimensionless parameter and reaction activation energy in the combustion reaction process are not included; y is k,D And T D Respectively representing the outlet mass fraction and the temperature obtained by a detailed mechanism;
and
respectively representing the concentration isoparameter and the temperature at the outlet of the reactor at the moment t = tau calculated by a PSR equation;
the third step: the PSR equation is established by:
wherein, W k Is the molar mass (g/mol), ω, of the kth component k Molar yield of the kth component, ρ is density, h k,i And h k,o Respectively, the enthalpy values at the low-K component outlets, K =1,2.
Preferably, in the process of simplifying the combustion reaction mechanism model, the size of the sensitivity coefficient threshold is adjusted according to the width of the application range of the simplified model.
The invention has the following beneficial effects:
the method simplifies the combustion mechanism of the hydrocarbon fuel based on the speed uncertainty condition, and can avoid the phenomenon that the components are inaccurately deleted in the simplification process by the traditional method. The components in the detailed mechanism model are screened by the GDRG method to obtain the strongly coupled components, so that the non-strongly coupled components can be deleted within a wide range of threshold values, and the model is simplified. The global sensitivity analysis of the elementary reaction is obtained by carrying out indirect perturbation through the FAST method, and the number of components in the reaction can be reduced to the greatest extent by combining with the GDRG method. After the deletion of the primitive reactions by the FAST method, the number of primitive reactions in the simplified model is reduced, and the model is further simplified. And reasonably optimizing the reflection rate coefficient in the screened elementary reaction by a least square method, so that the error between the result of the simplified model and the result of the detailed mechanism model is reduced as much as possible. The invention can be adjusted in the simplification process of the mechanism model, and the reliability and the accuracy of the model are ensured to the maximum extent. The parameters related to the combustion properties, characterized by the numerical simulation results, are mainly the ignition delay time, the product concentration distribution and variation in the reactor, etc. The sampling data in the detailed mechanism model provides a basis for the calculation process, and the sampling data can be increased or decreased within an error allowable range to provide more appropriate typical combustion characteristic parameters such as ignition delay time, product distribution and variation.
Drawings
FIG. 1 is a flow diagram of a simplified method of combustion reaction mechanism based on rate uncertainty.
FIG. 2 is a schematic diagram of coupling of components in a reaction by a motif reaction.
FIG. 3 is a comparison of ignition delay times over a wide range, calculated using the methane combustion mechanism model obtained in the present invention, with the literature.
FIG. 4 is a comparison of ignition delay times over a narrow range calculated using the methane combustion mechanism model obtained in the present invention with the literature.
Detailed Description
The present invention will be described in detail with reference to specific examples.
The first embodiment is as follows:
according to FIG. 1, the present invention provides a method for simplifying the combustion reaction mechanism based on rate uncertainty, comprising the steps of:
the method comprises the following steps: simulating the combustion process of the fuel in the PSR zero-dimensional homogeneous combustor according to a detailed reaction mechanism model to obtain characteristic parameters of product concentration, temperature change condition and ignition delay time under set conditions;
step two: simplifying 1000 combustion mechanism models by a GDRG method, and deleting non-strongly coupled combinations in the detailed reaction mechanism models;
step three: performing global sensitivity analysis on a combustion reaction mechanism by a FAST method under the condition of rate uncertainty, and setting a sensitivity coefficient threshold value according to the sensitivity coefficient of each elementary reaction obtained by the FAST method to delete the elementary reactions;
step four: optimizing a combustion reaction mechanism rate coefficient by using a least square method, so that a simplified mechanism accurately predicts combustion characteristic parameters;
step five: comparing the obtained mechanism by the comparison with a combustion detailed reaction mechanism model, comparing the ignition delay time obtained after the numerical calculation of the obtained mechanism with the ignition delay time obtained after the combustion detailed reaction mechanism, and when the error is in a required range, adjusting the ignition delay time, and when the error is greater than the requirement, adjusting the set sensitivity coefficient threshold.
The second embodiment is as follows:
this example is a GRI3.0 combustion mechanism without consideration of nitrogen oxide formation, and the model contains 35 components and 217 reactions. Under certain conditions, the simplified reaction mechanism obtained by applying the DRG method can accurately predict the ignition delay time.
Compared with the calculation results of the present invention, the calculation results of the identification of the quantitative state of the present invention are described in the document A criterion based on computational optimization by Lu et al, A reduced mechanism for process oxidation with NO chemistry.
Step 2, counting the probability of the uncoupled component by using a probability mode through a GDRG (global DRG) method, wherein the operation process is as follows: firstly, uniformly sampling 1000 sample points in a parameter space of an uncertainty rate coefficient; and then simplifying 1000 combustion mechanism models by applying a DRG method so as to obtain the probability that each component is a non-strong coupling component. Before this, a threshold value between 0 and 1 needs to be set, and components above the threshold value are retained and components below the threshold value are further deleted. And deleting the components with the coupling probability smaller than the threshold value in the model according to the non-strong coupling probability under the uncertain condition. Methane and oxygen are important reactants in this example.
Step 3, analyzing the global sensitivity of components: and measuring the global sensitivity coefficient of each elementary reaction by using a FAST Fourier global sensitivity method in a mode of disturbing the elementary reaction, and deleting the elementary reactions below a set sensitivity coefficient threshold according to the set sensitivity coefficient threshold. The global sensitivity coefficient of the elementary reaction is obtained by the following formula:
in the above formula, y i Parameters (such as concentration, temperature, etc.) for the ith outlet; n is a radical of s Number of division points for sampling a curve, wherein the sampling points are in s-degree on the curve k ＝2kπ/N s ，k＝1,2,3…N s Sampling is carried out;
are the fourier coefficients of the ith exit parameter. In the present invention, a fourier coefficient is used to represent the sensitivity coefficient.
Finally, on the basis of the above-mentioned reference, the mechanism model is further simplified, and the components to be further deleted are shown in the following table.
And 4, optimizing a mechanism: and optimizing the elementary reaction which is selected in the third step and has important influence on parameters such as ignition delay time and the like by using a least square method, so that the simulation result of the simplified mechanism approaches to the simulation result of the detailed mechanism. In the invention, a least square method is utilized to optimize the following objective function, so that the function ft (Ai, beta i, ei) of the velocity coefficient tends to 0, and the most suitable velocity coefficient parameters Ai, beta i, ei are searched.
In the above formula, A i ，β i ,E i The pre-factor, dimensionless parameter and reaction activation energy in the combustion reaction process are not included; y is k,D And T D Respectively representing outlet mass fraction and temperature obtained by a detailed mechanism;
and
respectively representing the concentration isoparameter and the temperature at the reactor outlet at the time t = τ calculated by the PSR equation.
Step 5, adjusting through different thresholds to obtain simplified mechanism models with different component quantities and primitive reaction quantities,
the PSR equation is:
in the above formula, W k Is the molar mass (g/mol), ω, of the kth component k Molar yield of the kth component, p is density, h k,i And h k,o Respectively, the enthalpy values at the low-k component outlets.
Through the above-mentioned deletion process, there are 19 components in the simplified model, 99 reactions, and through selection, the optimization is performed for 33 elementary reactions.
The results of the calculation of methane combustion using the above model and comparing the calculation results with the reference are shown in fig. 3, and the maximum error between the ignition delay time and the result of the detailed mechanism model is 4% over a wide range (P =1 to 30atm, phi =0.5 to 1.5, t =1000 to 1600K), so that the calculation results of the reaction model of methane combustion have high accuracy under the conditions of the present example.
The third concrete embodiment:
compared with the calculation result of the invention, the calculation result of the GRI3.0 combustion mechanism is shown, and the embodiment is simplified aiming at the combustion model of methane under the specific working condition.
In this embodiment, the initial conditions are calculated as follows: pressure P =1atm, equivalence ratio Phi =1, temperature range T = 1000-1600K. And calculating a plurality of temperature points in the process to obtain typical combustion characteristic parameters such as ignition delay time and the like.
Similarly, the original mechanism model is further deleted according to the steps 2 to 3 in the second embodiment, and finally 6 components are deleted, and the final mechanism model is 16 components, and the results are shown in the following table.
Repeat step 4 to step 5 in the second embodiment above, so that there are 16 components in the simplified model, 58 reactions, and by selection, optimize for 33 of them. The results of the calculation of methane combustion using the above model and the comparison of the calculation results with the reference are shown in fig. 4, and the ignition delay time in a narrow range (P =1atm, phi =1, t =1000 to 1600K) is extremely close to the results of the detailed mechanism model, and the accuracy is higher. Therefore, the simplification of the mechanism model in a narrow range can be more targeted, and the calculation precision is higher.
The above is only a preferred embodiment of the method for simplifying the combustion reaction mechanism based on the rate uncertainty, and the scope of the method for simplifying the combustion reaction mechanism based on the rate uncertainty is not limited to the above examples, and all technical solutions belonging to the idea belong to the scope of the present invention. It should be noted that modifications and variations can be made by those skilled in the art without departing from the principles of the invention and these modifications and variations should also be considered as within the scope of the invention.
Claims (5)
1. A method for simplifying a combustion reaction mechanism based on rate uncertainty is characterized by comprising the following steps: the method comprises the following steps:
the method comprises the following steps: simulating the combustion process of the fuel in the PSR zero-dimensional homogeneous combustor according to a detailed reaction mechanism model to obtain characteristic parameters of product concentration, temperature change condition and ignition delay time under set conditions;
step two: simplifying 1000 combustion mechanism models by a GDRG method, and deleting non-strongly coupled combinations in the detailed reaction mechanism models;
step three: performing global sensitivity analysis on a combustion reaction mechanism by a FAST method under the condition of rate uncertainty, and setting a sensitivity coefficient threshold value according to the sensitivity coefficient of each elementary reaction obtained by the FAST method to delete the elementary reactions;
the third step is specifically as follows:
the first step is as follows: measuring the global sensitivity coefficient of each elementary reaction in a mode of disturbing the elementary reaction by using a FAST method;
the second step is that: setting a sensitivity coefficient threshold value, and deleting elementary reactions below the threshold value;
the third step: the global sensitivity coefficient of the elementary reaction is obtained by the following formula:
wherein, y i The parameters of concentration and temperature of the ith outlet are obtained; n is a radical of s Number of division points for sampling a curve, wherein the sampling points are in s-degree on the curve k ＝2kπ/N s ，k＝1,2,3…N s Sampling is carried out;
is the fourier coefficient of the ith exit parameter;
step four: optimizing a combustion reaction mechanism rate coefficient by using a least square method, so that a simplified mechanism accurately predicts combustion characteristic parameters;
step five: comparing the obtained mechanism by the comparison with a combustion detailed reaction mechanism model, comparing the ignition delay time obtained after the numerical calculation of the obtained mechanism with the ignition delay time obtained after the combustion detailed reaction mechanism, and when the error is in a required range, adjusting the ignition delay time, and when the error is greater than the requirement, adjusting the set sensitivity coefficient threshold.
2. The method of claim 1, wherein the method comprises the following steps: the second step is specifically as follows:
the first step is as follows: counting the probability of the non-coupling component by using a probability mode through a GDRG method;
the second step: uniformly sampling 1000 sample points in a parameter space of an uncertainty rate coefficient;
the third step: and (3) simplifying 1000 combustion mechanism models by applying a DRG (dry-gas-liquid) method, and deleting non-coupled combinations in the models.
3. The method of claim 2 for rate uncertainty based simplification of combustion reaction mechanisms, wherein: the sensitivity coefficients are represented by fourier coefficients.
4. The method of claim 1 for simplifying combustion reaction mechanisms based on rate uncertainty, comprising: the fourth step is specifically as follows:
the first step is as follows: the objective function is optimized with a minimum multiplication such that the function f of the rate coefficients t (A i ,β i ,E i ) Tends to 0;
the second step is that: calculating to obtain a corresponding appropriate rate coefficient parameter A by the following formula i ,β i ,E i ：
Wherein A is i ，β i ,E i Is a pre-exponential factor, a dimensionless parameter and a reaction activation energy in the combustion reaction process; y is k,D And T D Respectively representing the outlet mass fraction and the temperature obtained by a detailed mechanism;
and
respectively expressed by calculation of the PSR equationTo the concentration parameters and temperature at the reactor outlet at time t = τ;
the third step: the PSR equation is established by:
wherein, W k Is the molar mass (g/mol), ω, of the kth component k Molar yield of the kth component, p is density, h k,i And h k,o Represents the enthalpy at the outlet of the low K components, respectively, K =1,2.
5. The method of claim 1 for simplifying combustion reaction mechanisms based on rate uncertainty, comprising: in the process of simplifying the combustion reaction mechanism model, the size of the sensitivity coefficient threshold is adjusted according to the width of the application range of the simplified model.
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