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Method for simplifying detailed chemical reaction mechanism

A chemical reaction mechanism and mechanism technology, applied in the field of computer numerical simulation, can solve the problems of reducing components and elementary reactions, and the limited ability to identify redundant components and elementary reactions, so as to achieve the reduction of components and elementary reactions , good combustion and emission effects

Pending Publication Date: 2020-06-12
JIANGSU UNIV OF SCI & TECH +1
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Problems solved by technology

[0005] When using the mechanism simplification method, a simplification method has a limited ability to identify redundant components and elementary reactions. After fully eliminating redundant components and elementary reactions, there is a problem that no matter how the threshold is selected, the accuracy cannot be maintained. Continuing to reduce the problem of components and elementary reactions

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  • Method for simplifying detailed chemical reaction mechanism
  • Method for simplifying detailed chemical reaction mechanism
  • Method for simplifying detailed chemical reaction mechanism

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Embodiment 1

[0029] The simplified method of the detailed chemical reaction mechanism of this embodiment, such as figure 1 shown, including the following steps:

[0030] S1: Bring the detailed chemical reaction mechanism into the reactor for calculation, obtain the target parameters of the detailed chemical reaction mechanism, and initially set the error of the target parameters;

[0031] S2: First choose DRGEP as the first mechanism simplification method for preliminary simplification. The initial threshold is set to A. Simplified mechanism 1 is obtained, which is brought into the reactor calculation to obtain the target parameters of the simplified mechanism and compare with the target parameters obtained from the detailed mechanism. , to get the maximum relative error of the target parameter;

[0032] S3: Based on the simplified mechanism 1, continue to use the DRGEP method and increase the threshold value to B to obtain the simplified mechanism 2, bring it into the reactor calculation...

Embodiment 2

[0040] In this embodiment, the mechanism of n-heptane is simplified as figure 2 , set the reactor equivalence ratio: 0.5~1.5, pressure: 5Mpa, temperature: 700~1400K, first bring the detailed mechanism of n-heptane into the homogeneous reactor for calculation, and obtain the detailed mechanism of the flame delay period. Then simplify the detailed mechanism. Two methods, DRGEP and DRG, are used for preliminary simplification. Firstly, DRGEP is selected as the first mechanism simplification method for preliminary simplification, and the initial threshold is set to 1×10 -5 , get the simplified mechanism 1, bring it into the homogeneous reactor calculation, get the flame delay period of the simplified mechanism, and compare it with the flame delay period obtained from the detailed mechanism, the maximum relative error of the flame delay period is 23.66%, taking the simplified mechanism 1 as Basic, continue to use the DRGEP method and increase the threshold to 1×10 -4 , the simpli...

Embodiment 3

[0044] The methane mechanism of this embodiment is simplified as Figure 4 , set the reactor equivalence ratio: 0.5~1.5, pressure: 5Mpa, temperature: 750~1400K, first bring the detailed mechanism of n-heptane into the homogeneous reactor for calculation, and obtain the detailed mechanism of the flame delay period. Then the detailed mechanism is simplified, and the two methods of DRGEP and DRG are used for preliminary simplification. First choose the DRGEP method, and the initial threshold is set to 1×10 -5 , get the simplified mechanism 1, bring it into the calculation of the homogeneous reactor, get the ignition delay period of the simplified mechanism, and compare it with the ignition delay period obtained from the detailed mechanism, the maximum relative error of the ignition delay period is 16.79%, based on the simplified mechanism 1 , increasing the threshold to 1×10 -4 , the simplified mechanism 2 is obtained, the maximum relative error of the ignition delay period is ...

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Abstract

The invention relates to a method for simplifying a detailed chemical reaction mechanism. Firstly, a DRGEP method is selected, thresholds are set from small to large for multi-step simplification, target parameter verification is conducted on a simplification mechanism obtained in each step, whether target parameters meet initially set errors or not is observed, and if not, it is considered that simplification of the method is thorough, and the simplification mechanism obtained in the last step is returned to for subsequent simplification; next, a DRG method is selected, the simplification process is the same as that of DRGEP, and thresholds are set from small to large for multi-step simplification until the method is simplified thoroughly; and finally, the DRGEPSA method and the DRGSA method are used in a crossed manner for deep simplification. The method has the advantages that the component and element reactions can be reduced to the maximum extent on the basis of keeping the precision, and the method can be well suitable for simplifying detailed mechanisms of different scales.

Description

technical field [0001] The invention relates to computer numerical simulation technology in the combustion process, in particular to a simplified method for detailed chemical reaction mechanism. Background technique [0002] In the past, numerical simulations of combustion phenomena often only considered single-step or several-step chemical reactions, which resulted in only qualitative predictions for this type of numerical simulation. At present, the development trend of combustion research is from qualitative prediction to quantitative prediction. In order to achieve quantitative predictions, detailed chemical reaction mechanisms must be included in combustion numerical simulations. However, the introduction of a detailed chemical reaction mechanism will bring a huge amount of calculation to the numerical simulation of combustion, so the construction of a simplified mechanism becomes the key to solving this problem. [0003] At present, the direct relationship graph meth...

Claims

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Application Information

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IPC IPC(8): G16C10/00
CPCG16C10/00
Inventor 肖民刘玉坪黄志伟刘松岭
Owner JIANGSU UNIV OF SCI & TECH
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