Method and device for acquiring coupling reaction kinetic parameters and storage medium

Abstract

The embodiment of the invention provides a method and device for obtaining kinetic parameters of a coupling reaction and a storage medium, the coupling reaction comprises a plurality of sub-reactions, the method comprises the steps that information of the sub-reactions is obtained, and the information of the sub-reactions comprises reactants and reactant coefficients; constructing a first matrix according to the reactant coefficients, wherein rows and columns of the first matrix are the reactants and the reactant coefficients respectively; a column full-rank matrix obtained by performing column full-rank decomposition on the first matrix is a second matrix, and a row full-rank matrix obtained by performing row full-rank decomposition on the second matrix is a third matrix; determining kinetic parameters of the coupling reaction according to the first matrix, the second matrix and the third matrix; and performing inversion on the third matrix to obtain a fourth matrix, and determining kinetic parameters of the sub-reaction according to the fourth matrix. According to the method, all reaction kinetic characteristics can be independently and accurately determined.

Description

Technical Field

[0001] The present invention relates to the field of chemical reaction kinetics, and in particular to a method, a device and a storage medium for obtaining coupled reaction kinetic parameters. Background Art

[0002] Chemical reaction kinetics mainly reveals microscopic reaction characteristics through simple macroscopic measurements and is an important means of research in the field of chemistry. For simple reaction chemical reaction kinetics, according to the general definition of kinetics, the main parameters of reaction kinetics can be estimated by obtaining the reaction rate from the experiment.

[0003] CN115667930A discloses a method for determining reaction kinetic parameters by testing the concentration c(t) at different positions in the reactor and using dR / dt=k a c(t)(R max -R(t))-k d R(t) is used to calculate the reaction kinetic parameters. This method is to obtain the total reaction rate dR / dt and kinetic parameter k of a specific reaction through sensor test parameters. It cannot specifically describe the contribution of different reactions to the entire reaction (for example, a total reaction is obtained by adding up several reactions, and the kinetic parameters of each sub-reaction cannot be determined).

[0004] CN115792099A discloses a method and device for testing the kinetics of a four-stage thermal catalytic reaction of steam reforming of methane. In this method, the methane conversion rate and hydrogen yield of the total reaction are calculated by testing the inlet and outlet concentrations of methane and hydrogen. This method only considers the reactant methane and the product hydrogen, and its products may produce carbon monoxide and / or carbon dioxide in addition to hydrogen. This method does not separate the contribution ratios of the two different reactions.

[0005] Therefore, when there are multiple superpositions of different reactions in a single reaction system, or when the products of different sub-reactions also become reactants of another reaction, the existing technical methods cannot accurately achieve reaction splitting or accurately determine the kinetic parameters of the sub-reactions. Summary of the invention

[0006] The purpose of the embodiments of the present invention is to provide a method, device and storage medium for obtaining coupled reaction kinetic parameters, which can independently and accurately determine all reaction kinetic characteristics.

[0007] In order to achieve the above-mentioned purpose, an embodiment of the present invention provides a method for obtaining kinetic parameters of a coupled reaction, wherein the coupled reaction includes multiple sub-reactions, and the method includes: obtaining information of multiple sub-reactions, wherein the information of the sub-reactions includes reactants and reactant coefficients; constructing a first matrix according to the reactant coefficients, wherein the rows and columns of the first matrix are the reactants and reactant coefficients, respectively; performing column full rank decomposition on the first matrix to obtain a column full rank matrix as a second matrix, and performing row full rank decomposition on the second matrix to obtain a row full rank matrix as a third matrix; determining the kinetic parameters of the coupled reaction according to the first matrix, the second matrix and the third matrix; inverting the third matrix to obtain a fourth matrix, and determining the kinetic parameters of the sub-reactions according to the fourth matrix.

[0008] Optionally, the column full rank matrix obtained by performing column full rank decomposition on the first matrix as the second matrix includes:

[0009] M1=M2Q1, rank(M2)=rank(M1);

[0010] The row-full-rank matrix obtained by performing row-full-rank decomposition on the second matrix as the third matrix comprises:

[0011] M2=Q2M3, rank(M3)=rank(M2);

[0012] Among them, M1 is the first matrix,

[0013] M2 is the second matrix,

[0014] M3 is the third matrix,

[0015] Q1 and Q2 are orthogonal matrices.

[0016] Optionally, if the behaviors of the first matrix are reactants and the columns of the first matrix are reactant coefficients, then the columns of the second matrix are reactions to be retained, the behaviors of the third matrix are reactants to be tested, and the behaviors of the fourth matrix are splitting coefficients;

[0017] If the rows of the first matrix are reactant coefficients and the columns of the first matrix are reactants, then the rows of the second matrix are reactions that need to be retained, the columns of the third matrix are reactants that need to be tested, and the columns of the fourth matrix are splitting coefficients.

[0018] Optionally, determining the kinetic parameters of the coupling reaction according to the first matrix, the second matrix and the third matrix includes:

[0019] Obtaining three matrix ranks of the first matrix, the second matrix and the third matrix respectively; determining the minimum reactants to be detected and the minimum sub-reactions to be detected in the coupling reaction according to the three matrix ranks;

[0020] The concentrations of the minimum test reactant before and after the minimum test reaction are compared to determine the kinetic parameters of the coupling reaction.

[0021] Optionally, determining the kinetic parameters of the sub-reaction according to the fourth matrix includes:

[0022] The rows of the fourth matrix represent sub-reactions, and the arrangement order thereof is consistent with the columns of the third matrix;

[0023] The columns of the fourth matrix represent reactants, and their arrangement order is consistent with the rows of the third matrix;

[0024] Each row of the fourth matrix represents a splitting coefficient for splitting the sub-reaction rate in the row into the rates of each reactant.

[0025] Optionally, the full rank decomposition method is to perform elementary row-column transformation on the first matrix or to search for a maximal linearly independent group vector on the rows and columns.

[0026] Optionally, the kinetic parameters include concentration, partial pressure and indirect characterization indicators.

[0027] In another aspect, the present invention provides a device for obtaining kinetic parameters of a coupled reaction, wherein the coupled reaction includes a plurality of sub-reactions, and the device comprises:

[0028] An acquisition module, used for acquiring information of a plurality of sub-reactions, wherein the information of the sub-reactions includes reactants and reactant coefficients;

[0029] A first processing module constructs a first matrix according to the reactant coefficients, wherein the rows and columns of the first matrix are the reactants and reactant coefficients respectively;

[0030] A second processing module is used to perform column full rank decomposition on the first matrix to obtain a column full rank matrix as a second matrix, and perform row full rank decomposition on the second matrix to obtain a row full rank matrix as a third matrix;

[0031] The third processing module is used to determine the kinetic parameters of the coupled reaction according to the first matrix, the second matrix and the third matrix; invert the third matrix to obtain a fourth matrix, and determine the kinetic parameters of the sub-reaction according to the fourth matrix.

[0032] Optionally, the column full rank matrix obtained by performing column full rank decomposition on the first matrix as the second matrix includes:

[0033] M1=M2Q1, rank(M2)=rank(M1);

[0034] The row-full-rank matrix obtained by performing row-full-rank decomposition on the second matrix is ​​the third matrix:

[0035] M2=Q2M3, rank(M3)=rank(M2);

[0036] Among them, M1 is the first matrix,

[0037] M2 is the second matrix,

[0038] M3 is the third matrix,

[0039] Q1 and Q2 are orthogonal matrices.

[0040] Optionally, if the behaviors of the first matrix are reactants and the columns of the first matrix are reactant coefficients, then the columns of the second matrix are reactions to be retained, the behaviors of the third matrix are reactants to be tested, and the behaviors of the fourth matrix are splitting coefficients;

[0041] If the rows of the first matrix are reactant coefficients and the columns of the first matrix are reactants, then the rows of the second matrix are reactions that need to be retained, the columns of the third matrix are reactants that need to be tested, and the columns of the fourth matrix are splitting coefficients.

[0042] Optionally, determining the kinetic parameters of the coupling reaction according to the first matrix, the second matrix and the third matrix includes:

[0043] Obtaining three matrix ranks of the first matrix, the second matrix and the third matrix respectively; determining the minimum reactants to be detected and the minimum sub-reactions to be detected in the coupling reaction according to the three matrix ranks;

[0044] The concentrations of the minimum test reactant before and after the minimum test reaction are compared to determine the kinetic parameters of the coupling reaction.

[0045] Optionally, determining the kinetic parameters of the sub-reaction according to the fourth matrix includes:

[0046] The rows of the fourth matrix represent sub-reactions, and the arrangement order thereof is consistent with the columns of the third matrix;

[0047] The columns of the fourth matrix represent reactants, and their arrangement order is consistent with the rows of the third matrix;

[0048] Each row of the fourth matrix represents a splitting coefficient for splitting the sub-reaction rate in the row into the rates of each reactant.

[0049] Optionally, the full rank decomposition method is to perform elementary row-column transformation on the first matrix or to search for a maximal linearly independent group vector on the rows and columns.

[0050] On the other hand, the present invention provides a machine-readable storage medium storing machine instructions, which, when executed on a machine, enable the machine to execute the above-mentioned method for obtaining coupling reaction kinetic parameters.

[0051] The present invention discloses a method for obtaining kinetic parameters of a coupled reaction, wherein the coupled reaction includes a plurality of sub-reactions, and the method includes: obtaining information of a plurality of sub-reactions, wherein the information of the sub-reactions includes reactants and reactant coefficients; sorting the sub-reactions according to the reactants, constructing a first matrix according to the reactant coefficients, wherein the rows and columns of the first matrix are the reactants and reactant coefficients, respectively; performing column-full-rank decomposition of the first matrix to obtain a column-full-rank matrix as a second matrix, and performing row-full-rank decomposition of the second matrix to obtain a row-full-rank matrix as a third matrix; determining the kinetic parameters of the coupled reaction according to the first matrix, the second matrix, and the third matrix; inverting the third matrix to obtain a fourth matrix, and determining the kinetic parameters of the sub-reaction according to the fourth matrix. The method reduces the complexity of complex reaction system analysis by obtaining independent reactions, reduces the number of species that need to be experimentally tested for concentration, and can independently and accurately determine all reaction kinetic characteristics.

[0052] Other features and advantages of the embodiments of the present invention will be described in detail in the subsequent detailed description. BRIEF DESCRIPTION OF THE DRAWINGS

[0053] The accompanying drawings are used to provide a further understanding of the embodiments of the present invention and constitute a part of the specification. Together with the following specific implementations, they are used to explain the embodiments of the present invention, but do not constitute a limitation on the embodiments of the present invention. In the accompanying drawings:

[0054] Figure 1 It is a schematic flow chart of a method for obtaining coupling reaction kinetic parameters of the present invention;

[0055] Figure 2 It is a schematic diagram of a specific embodiment of obtaining coupling reaction kinetic parameters of the present invention. DETAILED DESCRIPTION

[0056] The specific implementation of the embodiment of the present invention is described in detail below in conjunction with the accompanying drawings. It should be understood that the specific implementation described here is only used to illustrate and explain the embodiment of the present invention, and is not used to limit the embodiment of the present invention.

[0057] Embodiment 1

[0058] Figure 1 is a schematic flow chart of a method for obtaining coupling reaction kinetic parameters of the present invention, such as Figure 1As shown, the method for obtaining coupled reaction kinetic parameters of the present invention, the coupled reaction includes multiple sub-reactions, and the method includes: step S101 is to obtain information of multiple sub-reactions, and the information of the sub-reactions includes reactants and reactant coefficients. The information of obtaining multiple sub-reactions can be to list all sub-reaction processes that may occur in the coupled reaction, and the multiple sub-reactions include basic reactions or independent reactions and the sub-reactions generated therefrom. The reactant coefficient is the balancing coefficient of each substance in the reaction formula. The reactants include chemical substances on both sides of the chemical equation of the sub-reaction.

[0059] Step S102 is to construct a first matrix according to the reactant coefficients, wherein the rows and columns of the first matrix are the reactants and reactant coefficients, respectively. The reactants in the sub-reaction chemical formula are arranged in sequence, and the reactants include the chemical substances on both sides of the chemical equation of the sub-reaction. For example, the order of NO, NH3, O2, N2 and H2O in the two sub-reactions 4NO+4NH3+O2=4N2+6H2O and 4NO+4NH3+3O2=4N2O+6H2O is consistent in each sub-reaction. Construct a first matrix according to the reactant coefficients in multiple sub-reaction chemical formulas.

[0060] Step S103 is to perform column full rank decomposition on the first matrix to obtain a column full rank matrix as the second matrix, and to perform full rank decomposition on the second matrix to obtain a row full rank matrix as the third matrix. The full rank decomposition method is to perform elementary row-column transformation on the first matrix or to search for a maximum linearly independent group vector on the rows and columns. According to a specific implementation, the column full rank matrix obtained by performing column full rank decomposition on the first matrix is ​​the second matrix including: M1=M2Q1, rank(M2)=rank(M1); the row full rank matrix obtained by performing row full rank decomposition on the second matrix is ​​the third matrix including: M2=Q2M3, rank(M3)=rank(M2); wherein M1 is the first matrix, M2 is the second matrix, M3 is the third matrix, Q1 and Q2 are orthogonal matrices, and rank() is for rank analysis. The construction of the first matrix can be to represent different sub-reactions in the column direction and different reactants in the row direction, or to represent different sub-reactions in the row direction and different reactants in the column direction.

[0061] Step S104 is to determine the kinetic parameters of the coupling reaction according to the first matrix, the second matrix and the third matrix. The kinetic parameters include concentration, partial pressure and indirect characterization indexes. Specifically, the kinetic parameters of the coupling reaction determined according to the first matrix, the second matrix and the third matrix include: obtaining the three matrix ranks of the first matrix, the second matrix and the third matrix respectively; determining the minimum reactant to be tested and the minimum sub-reaction to be tested in the coupling reaction according to the three matrix ranks; comparing the concentration of the minimum reactant to be tested before and after the minimum reaction to be tested to determine the kinetic parameters of the coupling reaction.

[0062] Step S105 is to invert the third matrix to obtain a fourth matrix, and determine the kinetic parameters of the sub-reactions according to the fourth matrix. The components in the fourth matrix determine the minimum sub-reactions and the minimum reactants that are required to be retained at least for the dynamics of the complex system. Specifically, the kinetic parameters of the sub-reactions determined according to the fourth matrix include: the rows of the fourth matrix represent sub-reactions, and their arrangement order is consistent with the columns of the third matrix; the columns of the fourth matrix represent reactants, and their arrangement order is consistent with the rows of the third matrix; each row of the fourth matrix represents the splitting coefficient of the sub-reaction rate of the row into the rate of each reactant. The coupled reaction can be at least one of a single-phase reaction, a multi-phase reaction, a catalytic reaction, a non-catalytic reaction, a main reaction process, and a process mixed with a side reaction.

[0063] Embodiment 2

[0064] This embodiment provides a reaction kinetic splitting in a denitration catalytic reaction (when the side reaction is relatively weak). For the denitration reaction, there are usually the following sub-reactions:

[0065] 4 NO + 4 NH3 + O2 = 4 N2 + 6 H2O (1-1)

[0066] 4 NO + 4 NH3 + 3 O2 = 4 N2O + 6 H2O (1-2)

[0067] 4 NH3 + 3 O2 = 2 N2 + 6 H2O (1-3)

[0068] 2 NH3 + 2 O2 = N2O + 3 H2O (1-4)

[0069] 4 NH3 + 5 O2 = 4 NO + 6 H2O (1-5)

[0070] To decompose the above reactions: First, we need to find independent reactions. To do this, we can sort out the reaction coefficient matrix with 6 rows and 5 columns (the coefficients on the right side of the equation are negative numbers) according to the order of row numbers corresponding to NO, NH3, O2, N2, H2O, and column numbers corresponding to equations (1-1) to (1-5), which is the first matrix:

[0071]

[0072] The calculation shows that the rank of the matrix is ​​3, that is, only 3 of the 5 reactions can constitute independent reactions, and for kinetic testing, only 3 components need to be tested from the 6 components. The first matrix is ​​decomposed into a full rank, and the column full rank matrix corresponding to one set of solutions is the second matrix, that is:

[0073]

[0074] Among them, the third and fourth columns of the first matrix are removed, that is, after the two reactions (1-3) and (1-4) are removed, the remaining equations are still independent, and the rank of the new matrix is ​​still 3, and the rank has not decreased. Therefore, a set of independent reactions can be found consisting of (1-1), (1-2) and (1-5).

[0075] Next, find the concentrations of the three species that need to be tested from the six species. Perform another full-rank decomposition on the full-rank matrix (second matrix) listed above, and one of the row full-rank matrices of the solution is the third matrix, that is:

[0076]

[0077] This matrix corresponds to the 1st, 2nd, and 6th rows of the second matrix, namely NO, NH3, and N2O. At this time, the rank of the full rank square matrix is ​​3, which has not decreased. In summary, the kinetics of all reactions can be obtained by testing the concentrations of NO, NH3, and N2O before and after the reaction.

[0078] According to the above analysis process, the concentrations of NO, NH3, and N2O of a group of gases before and after passing through the catalytic reactor can be tested. Specifically, a catalyst to be tested is selected, and at 250°C, a mixed gas of 500ppm NO, 550ppm NH3, and 2% O2 (N2 is used as a balance gas, without N2O) is passed through 200mg of the catalyst at 200mL / min, and the gas passing through is tested, and the concentrations of NO, NH3, and N2O are found to be 195ppm, 297ppm, and 2ppm, respectively.

[0079] The above experimental results are converted into reaction rate, that is, r NO =-45.4nmol / s, r N2O =0.3nmol / s, r NH3=-37.6nmol / s. (r NO is the reaction rate of NO, r N2O is the reaction rate of N2O, r NH3 is the reaction rate of NH3), the above process can be described only by (1-1), (1-2), and (1-5):

[0080] 4 NO + 4 NH3 + O2 = 4 N2 + 6 H2O (1-1)

[0081] 4 NO + 4 NH3 + 3 O2 = 4 N2O + 6 H2O (1-2)

[0082] 4 NH3 + 5 O2 = 4 NO + 6 H2O (1-5)

[0083] Right now:

[0084] r NO =-4r 1-1 –4r 1-2 +4r 1-5

[0085] r N2O =4r 1-2

[0086] r NH3 =-4r 1-1 –4r 1-2 –4r 1-5

[0087] Invert the full-rank square matrix to obtain the fourth matrix, which is:

[0088]

[0089] Thus we can get:

[0090] r 1-1 =-0.125r NO –0.125r NH3 –0.25r N2O =10.3nmol / s

[0091] r 1-2 =0.25r N2O =0.1nmol / s

[0092] r 1-5 =0.125r NO –0.125r NH3 =-1.0nmol / s

[0093] According to the separation of the above reaction, we can get:

[0094] r 1-3 =0.5r 1-1 +0.5r 1-5 =4.7nmol / s

[0095] r 1-4 =0.25r 1-2 +0.25r 1-5 =-0.2nmol / s

[0096] From the split data, we can know that equations (1-1)(1-2)(1-5) can describe the whole process. 1-1 The proportion is relatively large, so it is believed that the main reaction is the (1-1) reaction, which is the target main reaction. In summary, the method for obtaining coupled reaction kinetic parameters of the present invention can obtain the kinetic parameters of all possible reactions by only testing a small amount of macroscopic concentration data.

[0097] Comparative Example 2

[0098] The experimental process is the same as in Example 2, but the reaction kinetics are not split by algorithm. At this time, only r NO =-45.4nmol / s, r N2O =0.3nmol / s, r NH3 = -37.6nmol / s, we can no longer judge how each reaction occurs, and can only rely on r NO With r NH3 Close, N2O The smaller the value, the more likely the main reaction is, but the extent of the side reactions cannot be quantitatively determined.

[0099] Embodiment 3

[0100] This embodiment is a reaction kinetics splitting in a denitration catalytic reaction (side reactions are relatively strong), and the specific implementation process is the same as that of the second embodiment, except that this experiment uses a catalyst that is prone to side reactions.

[0101] Since the chemical nature of the reaction process has not changed, the separation method is the same as that in Example 2.

[0102] According to the reaction splitting, it is only necessary to test the NO, NH3, and N2O concentrations before and after the gas passes through the catalytic reactor. Under the same test conditions, the NO concentration was measured to be 505ppm, NH3 to 520ppm, and N2O to 18ppm.

[0103] Convert the above experimental results into reaction rate: r NO =0.7nmol / s, r N2O =2.7nmol / s, rNH3 =-4.5nmol / s. The rates of all sub-reactions are:

[0104] r 1-1 =-0.125r NO –0.125r NH3 –0.25r N2O =-0.2nmol / s

[0105] r 1-2 =0.25r N2O =0.7nmol / s

[0106] r 1-5 =0.125r NO –0.125r NH3 =0.7nmol / s

[0107] According to the reduction made in the splitting step, we can get:

[0108] r 1-3 =0.5r 1-1 +0.5r 1-5 =0.3nmol / s

[0109] r 1-4 =0.25r 1-2 +0.25r 1-5 =0.2nmol / s

[0110] From the split data, we can know that equations (1-1)(1-2)(1-5) can describe the whole process. 1-2 and r 1-5 The proportion is relatively large, while r 1-1 Therefore, it is believed that the side reactions (1-2) and (1-5) mainly occurred, and the main reaction hardly occurred.

[0111] Comparative Example 3

[0112] The experimental process is the same as in Example 3, but the reaction kinetics are not split by algorithm. Therefore, only r NO =0.7nmol / s, r N2O =2.7nmol / s, r NH3 = -4.5nmol / s, we cannot further judge how each reaction occurs, we can only rely on r NO It is speculated that the main reaction occurs less frequently, but it is impossible to further determine what kind of side reactions will occur.

[0113] Embodiment 4

[0114] This example is a carbon combustion kinetics analysis. In a typical carbon combustion oxidation reaction, the following reactions generally exist:

[0115] C + O2 = CO2 (3-1)

[0116] 2 C + O2 = 2 CO (3-2)

[0117] 2 CO + O2 = 2 CO2 (3-3)

[0118] To decompose the above reaction: First, we need to find independent reactions. According to the order of row numbers corresponding to C, O2, CO2, CO, and column numbers corresponding to equations (3-1) to (3-3), we can get a 4-row and 3-column reaction coefficient matrix (the coefficients on the right side of the equation correspond to negative numbers). The first matrix is:

[0119]

[0120] After calculation, the rank of the matrix is ​​2, that is, 2 of the 3 reactions can constitute independent reactions. For kinetic testing, only 2 components need to be tested from the 4 components. The above matrix is ​​decomposed into a full rank matrix, and the column full rank matrix corresponding to one set of solutions is the second matrix, that is:

[0121]

[0122] The first column of the original coefficient matrix is ​​removed, which means that after reaction (3-1) is removed, the remaining equations are still independent, and the rank of the new matrix is ​​still 2, and the rank has not decreased. So far, we can find a set of independent reactions consisting of (3-2)(3-3).

[0123] Find the concentrations of the two species that need to be tested from the four species. Perform another full-rank decomposition on the full-rank matrix listed above, and one of the row full-rank matrices of the solution is the third matrix, that is:

[0124]

[0125] This corresponds to the 1st and 2nd rows of the first matrix, namely C and O2. At this time, the rank of the full rank matrix is ​​2, which has not decreased. Therefore, the kinetics of all reactions can be obtained by testing the concentrations of CO2 and CO before and after the reaction.

[0126] Based on the above analysis, the CO2 and CO concentrations of a group of gases before and after passing through the catalytic reactor can be tested.

[0127] For a specific catalytic experiment, r CO2 and r CO The above process can be described using only (3-2) (3-3):

[0128] 2 C + O2 = 2 CO (3-2)

[0129] 2 CO + O2 = 2 CO2 (3-3)

[0130] Right now:

[0131] r CO2 =2r 3-3

[0132] r CO =-2r 3-2 –2r 3-3

[0133] Inverting the full-rank square matrix gives the fourth matrix, namely:

[0134]

[0135] Thus we get: r 3-2 =0.5r CO2 +0.5r CO , r 3-3 =0.5r CO2 ,

[0136] Finally, we get r 3-1 =0.5r 3-2 +0.5r 3-3 .

[0137] At this point, the decomposition of the kinetics of all three sub-reactions has been completed. This method obtains the kinetic parameters of all possible reactions by testing only a small amount of macroscopic concentration data.

[0138] Embodiment 5

[0139] The present embodiment provides a device for obtaining kinetic parameters of a coupled reaction, wherein the coupled reaction includes multiple sub-reactions, and the device includes: an acquisition module, used to obtain information of the multiple sub-reactions, wherein the information of the sub-reactions includes reactants and reactant coefficients; a first processing module, used to construct a first matrix according to the reactant coefficients, wherein the rows and columns of the first matrix are the reactants and reactant coefficients, respectively; a second processing module, used to perform column full rank decomposition on the first matrix to obtain a column full rank matrix as a second matrix, and to perform row full rank decomposition on the second matrix to obtain a row full rank matrix as a third matrix; a third processing module, used to determine the kinetic parameters of the coupled reaction according to the first matrix, the second matrix and the third matrix; inverting the third matrix to obtain a fourth matrix, and determining the kinetic parameters of the sub-reactions according to the fourth matrix.

[0140] For a reaction system, there may be several possible reactions, including basic or independent reactions and secondary reactions generated by basic or independent reactions. For example, C+O2=CO2 can be regarded as the superposition of the two basic reactions 2C+O2=2CO and 2CO+O2=2CO2. The superposition of the two reactions just eliminates CO, thus becoming the total reaction. As for the three reactions mentioned above, before their chemical nature can be further determined, they can be regarded as three vectors in high-dimensional space composed of the balancing coefficients of each substance in their reaction formula. If two of the reactions can be superimposed to obtain the third reaction, it means that the two vectors can be obtained by linear superposition. That is, the dimension of the space composed of these coefficient vectors is lower than the number of vectors, which means that the coefficient vectors are not independent. The dimension of the space can be realized by calculating the rank of the coefficient matrix. The rank of the coefficient matrix is ​​the dimension of the high-dimensional space, that is, the number of independent reactions. By calculating the rank of the coefficient matrix, it can be known that there are only two reactions that can be regarded as basic reactions and remain independent. If it is necessary to determine which reactions are independent, it is equivalent to finding the smallest linear combination basis set in the coefficient matrix. This process is the full rank decomposition process of the coefficient matrix, and the coefficients corresponding to the obtained column full rank matrix are independent reactions.

[0141] By finding the row full rank matrix after further full rank decomposition of the column full rank matrix obtained in the previous step, the retained row items are the independent concentrations that need to be tested. The reaction process of testing a multi-component, multi-reaction mixed system is simplified to testing the concentration of a small number of reaction species, and potential independent reactions are also found. On this basis, the reaction kinetic constants of each independent reaction can be inferred. Figure 2 As shown, the method for obtaining coupled reaction kinetic parameters of the present invention includes complex coupled chemical reaction kinetic simplification and complex coupled chemical reaction kinetic decomposition, that is, the present invention can directly infer a complex system and the number of independent reactions and several coupled reaction kinetic parameters from an algorithmic perspective without relying on chemical essence.

[0142] The present invention discloses a method for obtaining kinetic parameters of a coupled reaction, wherein the coupled reaction includes a plurality of sub-reactions, and the method includes: obtaining information of a plurality of sub-reactions, wherein the information of the sub-reactions includes reactants and reactant coefficients; sorting the sub-reactions according to the reactants, constructing a first matrix according to the reactant coefficients, wherein the rows and columns of the first matrix are the reactants and reactant coefficients, respectively; performing column-full-rank decomposition of the first matrix to obtain a column-full-rank matrix as a second matrix, and performing row-full-rank decomposition of the second matrix to obtain a row-full-rank matrix as a third matrix; determining the kinetic parameters of the coupled reaction according to the first matrix, the second matrix, and the third matrix; inverting the third matrix to obtain a fourth matrix, and determining the kinetic parameters of the sub-reaction according to the fourth matrix. The method reduces the complexity of complex reaction system analysis by obtaining independent reactions, reduces the number of species that need to be experimentally tested for concentration, and can independently and accurately determine all reaction kinetic characteristics.

[0143] The present invention constructs an algorithm by means of rank analysis to find and simplify the number of sub-reactions required for kinetic analysis and the number of reaction species that need to be tested, and at the same time, the reaction rates and kinetic parameters of all sub-reactions are obtained from a small number of tests. This method can reduce the difficulty of kinetic testing and the complexity of analysis, and can also obtain the kinetic characteristics of all sub-reactions that are difficult to obtain in general kinetic experiments. There is no prerequisite for the reaction characteristics, and it is suitable for various kinetic research processes.

[0144] On the other hand, an embodiment of the present invention provides a storage medium having a program stored thereon, and when the program is executed by a processor, the method for obtaining coupling reaction kinetic parameters is implemented.

[0145] An embodiment of the present invention provides a processor, which is used to run a program, wherein the method for obtaining coupling reaction kinetic parameters is executed when the program is run.

[0146] The embodiment of the present invention provides a device, which includes a processor, a memory, and a program stored in the memory and executable on the processor. When the processor executes the program, the following steps are implemented: (method claim steps, sole right + subordinate right). The device in this article can be a server, a PC, a PAD, a mobile phone, etc.

[0147] Those skilled in the art will appreciate that the embodiments of the present application may be provided as methods, systems, or computer program products. Therefore, the present application may adopt the form of a complete hardware embodiment, a complete software embodiment, or an embodiment in combination with software and hardware. Moreover, the present application may adopt the form of a computer program product implemented in one or more computer-usable storage media (including but not limited to disk storage, CD-ROM, optical storage, etc.) that include computer-usable program code.

[0148] The present application is described with reference to the flowcharts and / or block diagrams of the methods, devices (systems), and computer program products according to the embodiments of the present application. It should be understood that each process and / or box in the flowchart and / or block diagram, as well as the combination of the processes and / or boxes in the flowchart and / or block diagram, can be implemented by computer program instructions. These computer program instructions can be provided to a processor of a general-purpose computer, a special-purpose computer, an embedded processor, or other programmable data processing device to generate a machine, so that the instructions executed by the processor of the computer or other programmable data processing device generate instructions for implementing the processes in the flowchart and / or block diagram. Figure 1 A process or multiple processes and / or boxes Figure 1 A device that provides the functions specified in a block or multiple blocks.

[0149] These computer program instructions may also be stored in a computer-readable memory capable of directing a computer or other programmable data processing device to operate in a specific manner, so that the instructions stored in the computer-readable memory produce an article of manufacture comprising an instruction device, which implements the process Figure 1 A process or multiple processes and / or boxes Figure 1 A function specified in one or more boxes.

[0150] These computer program instructions can also be loaded onto a computer or other programmable data processing device so that a series of operating steps are executed on the computer or other programmable device to produce a computer-implemented process, thereby providing instructions for implementing the process in the computer or other programmable device. Figure 1 A process or multiple processes and / or boxes Figure 1 The steps for the functions specified in one or more boxes.

[0151] In a typical configuration, a computing device includes one or more processors (CPU), input / output interfaces, network interfaces, and memory.

[0152] The memory may include non-permanent memory in a computer-readable medium, random access memory (RAM) and / or non-volatile memory in the form of read-only memory (ROM) or flash RAM. The memory is an example of a computer-readable medium.

[0153] Computer readable media include permanent and non-permanent, removable and non-removable media that can be implemented by any method or technology to store information. Information can be computer readable instructions, data structures, program modules or other data. Examples of computer storage media include, but are not limited to, phase change memory (PRAM), static random access memory (SRAM), dynamic random access memory (DRAM), other types of random access memory (RAM), read-only memory (ROM), electrically erasable programmable read-only memory (EEPROM), flash memory or other memory technology, compact disk read-only memory (CD-ROM), digital versatile disk (DVD) or other optical storage, magnetic cassettes, magnetic tape magnetic disk storage or other magnetic storage devices or any other non-transmission media that can be used to store information that can be accessed by a computing device. As defined herein, computer readable media does not include temporary computer readable media (transitory media), such as modulated data signals and carrier waves.

[0154] It should also be noted that the terms "include", "comprises" or any other variations thereof are intended to cover non-exclusive inclusion, so that a process, method, commodity or device including a series of elements includes not only those elements, but also other elements not explicitly listed, or also includes elements inherent to such process, method, commodity or device. In the absence of more restrictions, the elements defined by the sentence "comprises a ..." do not exclude the existence of other identical elements in the process, method, commodity or device including the elements.

[0155] The above are only embodiments of the present application and are not intended to limit the present application. For those skilled in the art, the present application may have various changes and variations. Any modification, equivalent replacement, improvement, etc. made within the spirit and principle of the present application should be included within the scope of the claims of the present application.

Claims

1. A method for obtaining kinetic parameters of a coupled reaction, wherein the coupled reaction includes a plurality of sub-reactions, characterized in that: The method includes: Acquire information of a plurality of sub-reactions, wherein the information of the sub-reactions includes reactants and reactant coefficients; Constructing a first matrix according to the reactant coefficients, wherein the rows and columns of the first matrix are the reactants and reactant coefficients respectively; A column full rank matrix obtained by performing column full rank decomposition on the first matrix is ​​a second matrix, and a row full rank matrix obtained by performing row full rank decomposition on the second matrix is ​​a third matrix; Determining kinetic parameters of the coupling reaction according to the first matrix, the second matrix and the third matrix; The third matrix is ​​inverted to obtain a fourth matrix, and the kinetic parameters of the sub-reaction are determined according to the fourth matrix.

2. The method according to claim 1, characterized in that The column full rank matrix obtained by performing column full rank decomposition on the first matrix is ​​a second matrix including: M1=M2Q1, rank(M2)=rank(M1); The row-full-rank matrix obtained by performing row-full-rank decomposition on the second matrix as the third matrix comprises: M2=Q2M3, rank(M3)=rank(M2); Among them, M1 is the first matrix, M2 is the second matrix, M3 is the third matrix, Q1 and Q2 are orthogonal matrices.

3. The method according to claim 1, characterized in that If the first matrix's behavior is reactants, and the first matrix's columns are reactant coefficients, then the second matrix's columns are reactions that need to be retained, the third matrix's behavior is reactants that need to be tested, and the fourth matrix's behavior is splitting coefficients; If the rows of the first matrix are reactant coefficients and the columns of the first matrix are reactants, then the rows of the second matrix are reactions that need to be retained, the columns of the third matrix are reactants that need to be tested, and the columns of the fourth matrix are splitting coefficients.

4. The method according to claim 1, characterized in that: Determining the kinetic parameters of the coupling reaction according to the first matrix, the second matrix and the third matrix includes: Obtaining three matrix ranks of the first matrix, the second matrix and the third matrix respectively; determining the minimum reactants to be detected and the minimum sub-reactions to be detected in the coupling reaction according to the three matrix ranks; The concentrations of the minimum test reactant before and after the minimum test reaction are compared to determine the kinetic parameters of the coupling reaction.

5. The method according to claim 1, characterized in that Determining the kinetic parameters of the sub-reaction according to the fourth matrix includes: The rows of the fourth matrix represent sub-reactions, and the arrangement order thereof is consistent with the columns of the third matrix; The columns of the fourth matrix represent reactants, and their arrangement order is consistent with the rows of the third matrix; Each row of the fourth matrix represents a splitting coefficient for splitting the sub-reaction rate in the row into the rates of each reactant.

6. The method according to claim 1, characterized in that The full rank decomposition method is to perform elementary row-column transformation on the first matrix or to search for a maximum linearly independent group vector on the rows and columns.

7. The method according to claim 1, characterized in that The kinetic parameters include concentration, partial pressure and indirect characterization indicators.

8. A device for obtaining kinetic parameters of a coupled reaction, wherein the coupled reaction includes a plurality of sub-reactions, characterized in that: The device includes: An acquisition module, used for acquiring information of a plurality of sub-reactions, wherein the information of the sub-reactions includes reactants and reactant coefficients; A first processing module, configured to construct a first matrix according to the reactant coefficients, wherein the rows and columns of the first matrix are the reactants and the reactant coefficients, respectively; A second processing module is used to perform column full rank decomposition on the first matrix to obtain a column full rank matrix as a second matrix, and perform row full rank decomposition on the second matrix to obtain a row full rank matrix as a third matrix; a third processing module, used for determining the kinetic parameters of the coupling reaction according to the first matrix, the second matrix and the third matrix; The third matrix is ​​inverted to obtain a fourth matrix, and the kinetic parameters of the sub-reaction are determined according to the fourth matrix.

9. The device according to claim 8, characterized in that The column full rank matrix obtained by performing column full rank decomposition on the first matrix is ​​a second matrix including: M1=M2Q1, rank(M2)=rank(M1); The row-full-rank matrix obtained by performing row-full-rank decomposition on the second matrix is ​​the third matrix: M2=Q2M3, rank(M3)=rank(M2); Among them, M1 is the first matrix, M2 is the second matrix, M3 is the third matrix, Q1 and Q2 are orthogonal matrices.

10. The device according to claim 8, characterized in that If the first matrix's behavior is reactants, and the first matrix's columns are reactant coefficients, then the second matrix's columns are reactions that need to be retained, the third matrix's behavior is reactants that need to be tested, and the fourth matrix's behavior is splitting coefficients; If the rows of the first matrix are reactant coefficients and the columns of the first matrix are reactants, then the rows of the second matrix are reactions that need to be retained, the columns of the third matrix are reactants that need to be tested, and the columns of the fourth matrix are splitting coefficients.

11. The device according to claim 8, characterized in that Determining the kinetic parameters of the coupling reaction according to the first matrix, the second matrix and the third matrix includes: Obtaining three matrix ranks of the first matrix, the second matrix and the third matrix respectively; determining the minimum reactants to be detected and the minimum sub-reactions to be detected in the coupling reaction according to the three matrix ranks; The concentrations of the minimum test reactant before and after the minimum test reaction are compared to determine the kinetic parameters of the coupling reaction.

12. The device according to claim 8, characterized in that Determining the kinetic parameters of the sub-reaction according to the fourth matrix includes: The rows of the fourth matrix represent sub-reactions, and the arrangement order thereof is consistent with the columns of the third matrix; The columns of the fourth matrix represent reactants, and their arrangement order is consistent with the rows of the third matrix; Each row of the fourth matrix represents a splitting coefficient for splitting the sub-reaction rate in the row into the rates of each reactant.

13. The device according to claim 8, characterized in that The full rank decomposition method is to perform elementary row-column transformation on the first matrix or to search for a maximum linearly independent group vector on the rows and columns.

14. A machine-readable storage medium, characterized in that: Machine instructions are stored, and when the machine instructions are executed on the machine, the machine executes the method for obtaining coupled reaction kinetic parameters as claimed in any one of claims 1 to 7.

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