Thermal risk assessment method and device for chemical runaway reaction and computer equipment

Abstract

The invention relates to the technical field of chemical production, in particular to a thermal risk assessment method and device for a chemical runaway reaction and computer device.The thermal risk assessment method for the chemical runaway reaction comprises the steps that adiabatic test data of a multi-component reaction are obtained, and activation energy of the multi-component reaction is determined according to the adiabatic test data; determining a first reaction stage of the first component according to the activation energy; determining a second reaction stage of the second component according to the activation energy and the first reaction stage; therefore, thermal risk assessment can be carried out on the multi-component reaction according to the first reaction stage number and the second reaction stage number. In the related technology, a kinetic model fitting method is adopted to calculate the most dangerous material ratio, and heat insulation heat tests need to be carried out for many times; according to the embodiment, the first reaction stage number of the first component and the second reaction stage number of the second component can be calculated only through two times of adiabatic test data of the multi-component reaction, and the most dangerous material ratio is obtained according to the first reaction stage number and the second reaction stage number.

Description

Technical Field

[0001] The present invention relates to the technical field of chemical production, and in particular to a method, a device and a computer equipment for evaluating the thermal risk of a chemical runaway reaction. Background Art

[0002] Adiabatic calorimeter is a widely used thermal stability calorimeter in thermal risk assessment of chemical reactions and chemical substances. Adiabatic reaction kinetics has also been widely studied.

[0003] "Cooling failure" is a classic scenario: the cooling system fails, the reactants are still in the reactor, and the target reaction causes the system temperature to rise. Therefore, in actual production operations, the adiabatic temperature rise and onset decomposition temperature measured by the adiabatic calorimeter are of great reference significance.

[0004] Adiabatic reaction kinetics is generally used to study apparent kinetics. Therefore, in previous studies, the reactants are often regarded as a whole, and only one conversion rate is given. When a combination reaction, replacement reaction, or double decomposition reaction occurs in an adiabatic calorimeter, if you want to obtain the "most dangerous material ratio", the traditional single conversion rate calculation method requires many adiabatic calorimetry tests. Summary of the invention

[0005] In view of this, the present invention provides a method, device and computer equipment for thermal risk assessment of chemical runaway reactions to solve the problem that a large number of adiabatic thermal tests are required when calculating the most dangerous material ratio using a kinetic model fitting method.

[0006] In a first aspect, the present invention provides a method for thermal risk assessment of a chemical runaway reaction, comprising the following steps: obtaining adiabatic test data of a multi-component reaction, wherein the multi-component reaction is a reaction between a first component and a second component and the second component is in great excess; determining the activation energy of the multi-component reaction based on the adiabatic test data; determining a first reaction order of the first component based on the activation energy; determining a second reaction order of the second component based on the activation energy and the first reaction order; and performing a thermal risk assessment on the multi-component reaction based on the first reaction order and the second reaction order.

[0007] The thermal risk assessment method for chemical runaway reactions provided by the present invention obtains adiabatic test data of a multi-component reaction, determines the activation energy of the multi-component reaction according to the adiabatic test data; determines the first reaction order of the first component according to the activation energy; determines the second reaction order of the second component according to the activation energy and the first reaction order; thereby, the thermal risk assessment of the multi-component reaction can be performed according to the first reaction order and the second reaction order. In the related art, the kinetic model fitting method is used to calculate the most dangerous material ratio, which requires many adiabatic calorimetric tests; while the present embodiment only needs two adiabatic test data of the multi-component reaction to calculate the first reaction order of the first component and the second reaction order of the second component, and obtains the most dangerous material ratio according to the first reaction order and the second reaction order.

[0008] In an optional embodiment, the adiabatic test data includes: the starting decomposition temperature of the multi-component reaction, the temperature of the multi-component reaction at multiple times, and the adiabatic temperature rise of the multi-component reaction at multiple times.

[0009] Thus, the activation energy of the multi-component reaction, the first reaction order of the first component and the second reaction order of the second component can be calculated based on the adiabatic test data.

[0010] In an optional embodiment, determining the activation energy of a multi-component reaction based on adiabatic test data includes: calculating the reaction conversion rate of the multi-component reaction at multiple times based on the initial decomposition temperature of the multi-component reaction, the temperature of the multi-component reaction at multiple times, and the adiabatic temperature rise of the multi-component reaction at multiple times; obtaining the activation energy of the multi-component reaction based on multiple times and the reaction conversion rate of the multi-component reaction at multiple times.

[0011] That is, a specific way to determine the activation energy of multicomponent reactions is provided.

[0012] In an optional embodiment, determining the second reaction order of the second component according to the activation energy and the first reaction order includes: obtaining the first initial concentration of the first component in the first test, a plurality of first temperatures corresponding to a plurality of moments in the first test, a plurality of first concentrations of the second component, a plurality of first reaction conversion rates, and a plurality of first reaction rates; obtaining the second initial concentration of the first component in the second test, a plurality of second temperatures corresponding to a plurality of moments in the second test, a plurality of second concentrations of the second component, a plurality of second reaction conversion rates, and a plurality of second reaction rates; selecting a typical reaction conversion rate existing in both the first test and the second test from the plurality of first reaction conversion rates and the plurality of second reaction conversion rates, and using the selected reaction conversion rate as the target conversion rate; obtaining Take the first concentration of the second component corresponding to the target conversion rate in the first test, and the first temperature corresponding to the target conversion rate; obtain the second concentration of the second component corresponding to the target conversion rate in the second test, and the second temperature corresponding to the target conversion rate; calculate the second reaction order according to the first initial concentration, the second initial concentration, the activation energy, the first reaction order, the first concentration of the second component corresponding to the target conversion rate in the first test, the first temperature corresponding to the target conversion rate in the first test, the first reaction rate corresponding to the target conversion rate in the first test, the second concentration of the second component corresponding to the target conversion rate in the second test, the second temperature corresponding to the target conversion rate in the second test, and the second reaction rate corresponding to the target conversion rate in the second test.

[0013] That is, the second reaction order of the second component can be determined by the “equal conversion rate method”.

[0014] In an optional embodiment, determining the second reaction order of the second component according to the activation energy and the first reaction order includes: obtaining the first initial concentration of the first component in the first test, a plurality of first temperatures corresponding to a plurality of moments in the first test, a plurality of first concentrations of the second component, a plurality of first reaction conversion rates, and a plurality of first reaction rates; obtaining the second initial concentration of the first component in the second test, a plurality of second temperatures corresponding to a plurality of moments in the second test, a plurality of second concentrations of the second component, a plurality of second reaction conversion rates, and a plurality of second reaction rates; selecting a temperature that exists in both the first test and the second test from the plurality of first temperatures and the plurality of second temperatures, and using the selected temperature as the target temperature; obtaining the second initial concentration of the first component in the second test, a plurality of second temperatures corresponding to a plurality of moments in the second test, a plurality of second concentrations of the second component, a plurality of second reaction conversion rates, and a plurality of second reaction rates. The first concentration of the second component corresponding to the target temperature and the first temperature corresponding to the target temperature in one test; obtaining the second concentration of the second component corresponding to the target temperature and the second temperature corresponding to the target temperature in the second test; calculating the second reaction order according to the first initial concentration, the second initial concentration, the activation energy, the first reaction order, the first concentration of the second component corresponding to the target temperature in the first test, the first temperature corresponding to the target temperature in the first test, the first reaction rate corresponding to the target temperature in the first test, the second concentration of the second component corresponding to the target temperature in the second test, the second temperature corresponding to the target temperature in the second test, and the second reaction rate corresponding to the target temperature in the second test.

[0015] That is, the second reaction order of the second component can be determined by the "isothermal method"

[0016] In an optional embodiment, performing a thermal risk assessment on a multi-component reaction according to the first reaction order and the second reaction order includes: determining the most dangerous material ratio according to the first reaction order and the second reaction order; and / or; calculating the concentration ratio with the lowest starting reaction temperature according to the first reaction order and the second reaction order, and performing a thermal risk assessment according to the concentration ratio with the lowest starting reaction temperature.

[0017] Thus, a specific method for thermal risk assessment using a first reaction order of a first component and a second reaction order of a second component is provided.

[0018] In a second aspect, the present invention also provides a thermal risk assessment device for a chemical runaway reaction, comprising an acquisition module, an activation energy determination module, a first reaction order determination module, a second reaction order determination module and a thermal risk assessment module. The acquisition module is used to acquire adiabatic test data of a multi-component reaction, wherein the multi-component reaction is a reaction of a first component and a second component and the second component is far in excess; the activation energy determination module is used to determine the activation energy of the multi-component reaction according to the adiabatic test data; the first reaction order determination module is used to determine the first reaction order of the first component according to the activation energy; the second reaction order determination module is used to determine the second reaction order of the second component according to the activation energy and the first reaction order; and the thermal risk assessment module is used to perform thermal risk assessment on the multi-component reaction according to the first reaction order and the second reaction order.

[0019] In a third aspect, the present invention further provides a computer device, comprising a memory and a processor, the memory and the processor being communicatively connected to each other, the memory storing computer instructions, and the processor executing the thermal risk assessment method for chemical runaway reactions of the first aspect or any corresponding embodiment thereof by executing the computer instructions.

[0020] In a fourth aspect, the present invention further provides a computer-readable storage medium having computer instructions stored thereon, the computer instructions being used to enable a computer to execute the thermal risk assessment method for a chemical runaway reaction of the first aspect or any corresponding embodiment thereof.

[0021] In a fifth aspect, the present invention further provides a computer program product, comprising computer instructions for causing a computer to execute the thermal risk assessment method for a chemical runaway reaction of the first aspect or any corresponding embodiment thereof.

[0022] The thermal risk assessment method, device and computer equipment for chemical runaway reactions provided by the present invention have the following beneficial effects: by obtaining adiabatic test data of a multi-component reaction, the activation energy of the multi-component reaction is determined according to the adiabatic test data; the first reaction order of the first component is determined according to the activation energy; the second reaction order of the second component is determined according to the activation energy and the first reaction order; thus, the thermal risk assessment of the multi-component reaction can be performed according to the first reaction order and the second reaction order. In the related art, the kinetic model fitting method is used to calculate the most dangerous material ratio, which requires many adiabatic calorimetric tests; while the present embodiment only needs two adiabatic test data of the multi-component reaction to calculate the first reaction order of the first component and the second reaction order of the second component, and the most dangerous material ratio is obtained according to the first reaction order and the second reaction order. BRIEF DESCRIPTION OF THE DRAWINGS

[0023] In order to more clearly illustrate the specific implementation methods of the present invention or the technical solutions in the prior art, the drawings required for use in the specific implementation methods or the description of the prior art will be briefly introduced below. Obviously, the drawings described below are some implementation methods of the present invention. For ordinary technicians in this field, other drawings can be obtained based on these drawings without paying creative work.

[0024] Figure 1 is a flow chart of a method for assessing thermal risk of a chemical reaction according to an embodiment of the present invention;

[0025] Figure 2 is a flow chart of another chemical reaction thermal risk assessment method according to an embodiment of the present invention;

[0026] Figure 3 is a flow chart of another chemical reaction thermal risk assessment method according to an embodiment of the present invention;

[0027] Figure 4 is a temperature rise rate versus temperature curve according to a first test and a second test of an embodiment of the present invention;

[0028] Figure 5 is a curve of logarithm of reaction rate versus inverse temperature according to an embodiment of the present invention;

[0029] Figure 6 are the simulated value and the fitted value of the temperature rise rate of n=0.5 according to an embodiment of the present invention;

[0030] Figure 7 According to an embodiment of the present invention For the conversion rate curve;

[0031] Figure 8 is a curve of m versus conversion rate according to an embodiment of the present invention;

[0032] Fig. 9 is a structural block diagram of a chemical reaction thermal risk assessment device according to an embodiment of the present invention;

[0033] Fig.10 It is a schematic diagram of the hardware structure of a computer device according to an embodiment of the present invention. DETAILED DESCRIPTION

[0034] In order to make the purpose, technical solution and advantages of the embodiments of the present invention clearer, the technical solution in the embodiments of the present invention will be clearly and completely described below in conjunction with the drawings in the embodiments of the present invention. Obviously, the described embodiments are part of the embodiments of the present invention, not all of the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by those skilled in the art without creative work are within the scope of protection of the present invention.

[0035] According to an embodiment of the present invention, an embodiment of a thermal risk assessment method for a chemical runaway reaction is provided. It should be noted that the steps shown in the flowchart of the accompanying drawings can be executed in a computer system such as a set of computer executable instructions, and although a logical order is shown in the flowchart, in some cases, the steps shown or described may be executed in an order different from that shown here.

[0036] In this embodiment, a thermal risk assessment method for a chemical runaway reaction is provided, which can be used in computer equipment. Figure 1 is a flow chart of a method for assessing thermal risk of a chemical reaction according to an embodiment of the present invention. Figure 1 As shown, the process includes the following steps:

[0037] Step S101: Acquire adiabatic test data of a multi-component reaction.

[0038] Among them, the multi-component reaction is a reaction of the first component and the second component, and the second component is far in excess. Specifically, the multi-component reaction is a single-step n-order reaction, and the concentration of the second component far exceeds the chemical reaction equivalent. It should be noted that there is no autocatalytic feature in the reaction process of the multi-component reaction, and the reaction process is homogeneous.

[0039] Specifically, the accelerating rate calorimeter (ARC), the vent size design instrument (VSP, VSPII), the differential accelerating rate calorimeter (d-ARC), and the adiabatic accelerating rate calorimeter (Phitec) can be used to obtain the adiabatic test data of the multi-component reaction. The adiabatic test data of the multi-component reaction can be obtained twice.

[0040] Step S102: determining the activation energy of the multi-component reaction according to the adiabatic test data.

[0041] Specifically, the adiabatic test data includes: the initial decomposition temperature of the multi-component reaction, the temperature of the multi-component reaction at multiple times, and the adiabatic temperature rise of the multi-component reaction at multiple times.

[0042] Specifically, the activation energy of the multi-component reaction can be determined based on only one adiabatic test data of the multi-component reaction.

[0043] Step S103: determining a first reaction order of the first component according to the activation energy.

[0044] Specifically, the first reaction order of the first component may be determined based on only one adiabatic test data of a multi-component reaction.

[0045] Step S104: determining a second reaction order of the second component according to the activation energy and the first reaction order.

[0046] Specifically, the second reaction order of the second component can be determined based on two adiabatic test data of the multi-component reaction.

[0047] Step S105: performing a thermal risk assessment on the multi-component reaction according to the first reaction order and the second reaction order.

[0048] In an optional embodiment, performing thermal risk assessment on a multi-component reaction according to the first reaction order and the second reaction order includes: determining the most dangerous material ratio according to the first reaction order and the second reaction order.

[0049] In an optional embodiment, performing thermal risk assessment on a multi-component reaction according to the first reaction order and the second reaction order includes: calculating the concentration ratio with the lowest starting reaction temperature according to the first reaction order and the second reaction order, and performing thermal risk assessment according to the concentration ratio with the lowest starting reaction temperature.

[0050] In an optional embodiment, performing a thermal risk assessment on a multi-component reaction according to the first reaction order and the second reaction order includes: calculating the concentration ratio with the lowest starting reaction temperature according to the first reaction order and the second reaction order, performing a thermal risk assessment according to the concentration ratio with the lowest starting reaction temperature; and determining the most dangerous material ratio according to the first reaction order and the second reaction order.

[0051] The thermal risk assessment method for chemical runaway reactions provided in this embodiment obtains adiabatic test data of a multi-component reaction, determines the activation energy of the multi-component reaction according to the adiabatic test data; determines the first reaction order of the first component according to the activation energy; determines the second reaction order of the second component according to the activation energy and the first reaction order; thereby, the thermal risk assessment of the multi-component reaction can be performed according to the first reaction order and the second reaction order. In the related art, the kinetic model fitting method is used to calculate the most dangerous material ratio, which requires many adiabatic calorimetric tests; while this embodiment only needs two adiabatic test data of the multi-component reaction to calculate the first reaction order of the first component and the second reaction order of the second component, and obtains the most dangerous material ratio according to the first reaction order and the second reaction order.

[0052] In this embodiment, a thermal risk assessment method for a chemical runaway reaction is provided, which can be used in computer equipment. Figure 2 is a flow chart of another chemical reaction thermal risk assessment method according to an embodiment of the present invention. Figure 2 As shown, the process includes the following steps:

[0053] Step S201: Acquire adiabatic test data of a multi-component reaction, wherein the multi-component reaction is a reaction between a first component and a second component and the second component is in a far excess.

[0054] Step S202: determining the activation energy of the multi-component reaction according to the adiabatic test data.

[0055] In an optional embodiment, determining the activation energy of a multi-component reaction based on adiabatic test data includes:

[0056] Step S2021: Calculate the reaction conversion rate of the multi-component reaction at multiple times according to the starting decomposition temperature of the multi-component reaction, the temperature at multiple times of the multi-component reaction, and the adiabatic temperature rise of the multi-component reaction at multiple times.

[0057] For example, the reaction conversion rate at time t can be calculated by the following formula (1):

[0058]

[0059] Among them, α(t) is the reaction conversion rate at time t, ΔT ad is the adiabatic temperature rise at time t, T t is the temperature at time t, and T0 is the starting decomposition temperature.

[0060] Step S2022: obtaining activation energy of the multi-component reaction according to the multiple time points and the reaction conversion rates of the multi-component reaction at the multiple time points.

[0061] For example, the activation energy of a multi-component reaction can be obtained according to the following formula (2):

[0062]

[0063] Among them, A is the pre-exponential factor, E is the activation energy, f(α) is the mechanism function, is the temperature rise rate.

[0064] According to the above formula (2), the adiabatic test data of the multi-component reaction is processed and plotted. and The slope of the relationship curve can be used to obtain the activation energy of the reaction.

[0065] Step S203: determining a first reaction order of the first component according to the activation energy.

[0066] Specifically, the reaction order of the first component (a substance with a relatively small molar amount) can be calculated using the adiabatic test data using the following formula:

[0067]

[0068] Where k0 is the reaction rate constant, whose dimension is related to the order of each reactant, C A is the concentration of the first component, and n is the reaction order of the first component.

[0069] Specifically, the first reaction order of the first component can be obtained by fitting based on formula (3) using existing kinetic methods.

[0070] The second component is far in excess, and it can be considered that its concentration does not change significantly during the reaction. Therefore, formula (3) can be rewritten as formula (4):

[0071]

[0072] Among them, C B is the concentration of the first component, and m is the reaction order of the second component.

[0073] It should be noted that in one test, k0, C B m All of them can be regarded as constants, so we can get formula (4) according to formula (3).

[0074] Step S204: determining a second reaction order of the second component according to the activation energy and the first reaction order.

[0075] According to formula (4), the following two formulas can be mentioned:

[0076]

[0077] In equations (5) and (6), α A,1 is the reaction conversion rate at time t of the first test; represents the reaction rate at time t of the first test; k0 is the reaction rate constant; T1 is the reaction temperature at time t of the first test; C A0,1 is the first initial concentration of the first component in the first test; C B,1 is the concentration of the second component at time t in the first test; α A,2 is the reaction conversion rate at time t of the second test; represents the reaction rate at time t of the second test; T2 is the reaction temperature at time t of the second test; C A0,2 is the second initial concentration of the first component in the second test; C B,2 is the concentration of the second component at time t in the second test; n represents the reaction order of the first component; m represents the reaction order of the second component.

[0078] Dividing formula (6) by formula (5) yields:

[0079]

[0080] Taking the logarithm of both sides, we get:

[0081]

[0082] When the conversion rates of the two tests are the same, that is, α A,2 =α A,1 When , the equation can be written as:

[0083]

[0084] Move the item to get:

[0085]

[0086] From the above reasoning process, it can be concluded that determining the second reaction order of the second component according to the activation energy and the first reaction order includes the following steps:

[0087] Step S2041: Obtain a first initial concentration of the first component in the first test, a plurality of first temperatures corresponding to a plurality of moments in the first test, a plurality of first concentrations of the second component, a plurality of first reaction conversion rates, and a plurality of first reaction rates.

[0088] Step S2042: Obtain a second initial concentration of the first component in the second test, a plurality of second temperatures corresponding to a plurality of moments in the second test, a plurality of second concentrations of the second component, a plurality of second reaction conversion rates, and a plurality of second reaction rates.

[0089] Among them, the raw material concentrations were different in the first test and the second test.

[0090] Step S2043: Select a typical reaction conversion rate that exists in both the first test and the second test from among the plurality of first reaction conversion rates and the plurality of second reaction conversion rates, and use the selected reaction conversion rate as the target conversion rate.

[0091] Among them, the typical reaction conversion rate that exists is not to choose the conversion rate corresponding to too fast / too slow / noise.

[0092] Step S2044: Obtaining a first concentration of the second component corresponding to the target conversion rate and a first temperature corresponding to the target conversion rate in the first test.

[0093] Step S2045: obtaining a second concentration of the second component corresponding to the target conversion rate and a second temperature corresponding to the target conversion rate in the second test.

[0094] Step S2046: Calculate the second reaction order based on the first initial concentration, the second initial concentration, the activation energy, the first reaction order, the first concentration of the second component corresponding to the target conversion rate in the first test, the first temperature corresponding to the target conversion rate in the first test, the first reaction rate corresponding to the target conversion rate in the first test, the second concentration of the second component corresponding to the target conversion rate in the second test, the second temperature corresponding to the target conversion rate in the second test, and the second reaction rate corresponding to the target conversion rate in the second test.

[0095] The thermal risk assessment method for a chemical runaway reaction provided in the present embodiment obtains adiabatic test data of a multi-component reaction, determines the activation energy of the multi-component reaction according to the adiabatic test data; determines a first reaction order of the first component according to the activation energy; and uses an "equal conversion rate method" to determine a second reaction order of the second component according to the activation energy and the first reaction order; thereby, a thermal risk assessment of the multi-component reaction can be performed according to the first reaction order and the second reaction order.

[0096] In this embodiment, a thermal risk assessment method for a chemical runaway reaction is provided, which can be used in computer equipment. Figure 3 FIG. 4 is a flow chart of another method for assessing thermal risk of a chemical reaction according to an embodiment of the present invention. Figure 3 As shown, the process includes the following steps:

[0097] Step S301: Acquire adiabatic test data of a multi-component reaction, wherein the multi-component reaction is a reaction between a first component and a second component and the second component is in a far excess.

[0098] Step S302: determining the activation energy of the multi-component reaction according to the adiabatic test data.

[0099] Step S303: determining a first reaction order of the first component according to the activation energy.

[0100] Step S304: determining a second reaction order of the second component according to the activation energy and the first reaction order.

[0101] As above, dividing equation (6) by equation (5) yields:

[0102]

[0103] Taking the logarithm of both sides, we get:

[0104]

[0105] When the temperature is the same during the two tests, that is, T1 = T2, the equation can be written as:

[0106]

[0107] Move the item to get:

[0108]

[0109] From the above reasoning process, it can be concluded that determining the second reaction order of the second component according to the activation energy and the first reaction order includes the following steps:

[0110] Step S3041: Obtain a first initial concentration of the first component in the first test, a plurality of first temperatures corresponding to a plurality of moments in the first test, a plurality of first concentrations of the second component, a plurality of first reaction conversion rates, and a plurality of first reaction rates.

[0111] Step S3042: Obtain a second initial concentration of the first component in the second test, a plurality of second temperatures corresponding to a plurality of moments in the second test, a plurality of second concentrations of the second component, a plurality of second reaction conversion rates, and a plurality of second reaction rates.

[0112] Step S3043: Select a temperature that exists in both the first test and the second test from among the plurality of first temperatures and the plurality of second temperatures, and use the selected temperature as the target temperature.

[0113] Step S3044: Obtain the first concentration of the second component corresponding to the target temperature and the first temperature corresponding to the target temperature in the first test.

[0114] Step S3045: Obtain the second concentration of the second component corresponding to the target temperature and the second temperature corresponding to the target temperature in the second test.

[0115] Step S3046: Calculate the second reaction order based on the first initial concentration, the second initial concentration, the activation energy, the first reaction order, the first concentration of the second component corresponding to the target temperature in the first test, the first temperature corresponding to the target temperature in the first test, the first reaction rate corresponding to the target temperature in the first test, the second concentration of the second component corresponding to the target temperature in the second test, the second temperature corresponding to the target temperature in the second test, and the second reaction rate corresponding to the target temperature in the second test.

[0116] The thermal risk assessment method for a chemical runaway reaction provided in the present embodiment obtains adiabatic test data of a multi-component reaction, determines the activation energy of the multi-component reaction according to the adiabatic test data; determines a first reaction order of the first component according to the activation energy; and uses an "isothermal method" to determine a second reaction order of the second component according to the activation energy and the first reaction order; thereby, a thermal risk assessment of the multi-component reaction can be performed according to the first reaction order and the second reaction order.

[0117] In order to explain the thermal risk assessment method of the chemical runaway reaction in the embodiment in more detail, a specific example is given, which includes the following steps:

[0118] A. Preliminarily determine that there is more than one reactant in the reaction system, and perform corresponding adiabatic reaction tests based on the reaction characteristics.

[0119] For the convenience of explanation, certain parameters are selected for simulation, the kinetic parameters are shown in Table 1, the test parameters are shown in Table 2, and the reaction parameters are shown in Table 3.

[0120] Table 1 Kinetic parameters

[0121] E ln(k0) n m Ma Mb R kI / mol - - - g / mol g / mol J / mol / K 89 47.45 0.5 2 60 18 8.314

[0122] Table 2 Test parameters

[0123] <![CDATA[m A ]]> <![CDATA[m B ]]> <![CDATA[m cell ]]> Phi Test 1 0.5 0.5 11 2.51 Test 2 0.5 1 11 1.90

[0124] Table 3 Reaction parameters

[0125]

[0126] The reaction temperature / time curve was obtained by fitting. Figure 4 .

[0127] Depend on Figure 4 It can be observed that although the total adiabatic temperature rise of test 1 is smaller and the Phi of test 1 is larger, its initial decomposition temperature is lower. This is due to the higher concentration of substance B and its relatively large reaction order.

[0128] B. Calculate and fit the activation energy and reaction order of each test through basic formulas.

[0129] The activation energy and reaction order of the two reactions are calculated by a series of public kinetic methods. Here, reaction 1 is taken as an example. The curve of the logarithm of the reaction rate and the inverse of the temperature can be found in Figure 5 , the slope of the logarithm of the reaction rate and the inverse of the temperature is E / R, and the activation energy in reaction 1 is 79.0 kI / mol. Then, a series of publicly available kinetic methods are used to fit the reaction order n to 0.5, and the fitting curve is shown in Figure 6 .

[0130] Depend on Figure 6 It can be seen that the fitting effect is relatively poor in the later stage of the reaction, which may be because although the concentration of substance B is assumed to be unchanged, the concentration of B still changes in reality. However, it can also be seen that this change has a relatively limited impact on the judgment of the reaction order.

[0131] Similarly, we can obtain the activation energy of reaction 2 as 79.0 kI / mol and the reaction order as 0.5.

[0132] C. Calculate the reaction order of another reactant by the isoconversion method or the isothermal method. Here we take the isoconversion method as an example.

[0133] Calculated For the conversion rate curve, It can be easily calculated to be -0.2027. For the conversion rate curve, see Figure 7 .

[0134] Finally, the m-α curve is drawn. The m-α curve is shown in Figure 8 ,according to Figure 8 It can be obtained that m=2.

[0135] D. Conduct thermal risk assessment based on kinetic factors.

[0136] In this embodiment, a thermal risk assessment device for a chemical runaway reaction is also provided, which is used to implement the above-mentioned embodiments and preferred embodiments, and will not be repeated hereafter. As used below, the term "module" may be a combination of software and / or hardware that implements a predetermined function. Although the devices described in the following embodiments are preferably implemented in software, the implementation of hardware, or a combination of software and hardware, is also possible and conceivable.

[0137] This embodiment provides a thermal risk assessment device for a chemical runaway reaction, such as Fig. 9 As shown, including:

[0138] The acquisition module 901 is used to acquire adiabatic test data of a multi-component reaction, wherein the multi-component reaction is a reaction between a first component and a second component and the second component is in great excess.

[0139] The activation energy determination module 902 is used to determine the activation energy of the multi-component reaction according to the adiabatic test data.

[0140] The first reaction order determination module 903 is used to determine the first reaction order of the first component according to the activation energy.

[0141] A second reaction order determination module 904, for determining a second reaction order of the second component according to the activation energy and the first reaction order;

[0142] The thermal risk assessment module 905 is used to perform thermal risk assessment on the multi-component reaction according to the first reaction order and the second reaction order.

[0143] In some optional embodiments, the adiabatic test data includes: the starting decomposition temperature of the multi-component reaction, the temperature of the multi-component reaction at multiple times, and the adiabatic temperature rise of the multi-component reaction at multiple times.

[0144] In some optional embodiments, the activation energy determination module 902 is specifically used to: calculate the reaction conversion rate of the multi-component reaction at multiple times based on the starting decomposition temperature of the multi-component reaction, the temperature at multiple times of the multi-component reaction, and the adiabatic temperature rise of the multi-component reaction at multiple times; obtain the activation energy of the multi-component reaction based on multiple times and the reaction conversion rate of the multi-component reaction at multiple times.

[0145] In some optional embodiments, the second reaction order determination module 904 is specifically used to: obtain the first initial concentration of the first component in the first test, a plurality of first temperatures corresponding to a plurality of moments in the first test, a plurality of first concentrations of the second component, a plurality of first reaction conversion rates, and a plurality of first reaction rates; obtain the second initial concentration of the first component in the second test, a plurality of second temperatures corresponding to a plurality of moments in the second test, a plurality of second concentrations of the second component, a plurality of second reaction conversion rates, and a plurality of second reaction rates; select a typical reaction conversion rate that exists in both the first test and the second test from the plurality of first reaction conversion rates and the plurality of second reaction conversion rates, and use the selected reaction conversion rate as the target conversion rate; obtain the first test The first concentration of the second component corresponding to the target conversion rate in the first test, and the first temperature corresponding to the target conversion rate are obtained; the second concentration of the second component corresponding to the target conversion rate in the second test, and the second temperature corresponding to the target conversion rate are obtained; the second reaction order is calculated according to the first initial concentration, the second initial concentration, the activation energy, the first reaction order, the first concentration of the second component corresponding to the target conversion rate in the first test, the first temperature corresponding to the target conversion rate in the first test, the first reaction rate corresponding to the target conversion rate in the first test, the second concentration of the second component corresponding to the target conversion rate in the second test, the second temperature corresponding to the target conversion rate in the second test, and the second reaction rate corresponding to the target conversion rate in the second test.

[0146] In some optional embodiments, the second reaction order determination module 904 is specifically used to: obtain the first initial concentration of the first component in the first test, multiple first temperatures corresponding to multiple moments in the first test, multiple first concentrations of the second component, multiple first reaction conversion rates, and multiple first reaction rates; obtain the second initial concentration of the first component in the second test, multiple second temperatures corresponding to multiple moments in the second test, multiple second concentrations of the second component, multiple second reaction conversion rates, and multiple second reaction rates; select a temperature that exists in both the first test and the second test from the multiple first temperatures and the multiple second temperatures, and use the selected temperature as the target temperature; obtain the temperature corresponding to the first test in the first test The first concentration of the second component corresponding to the target temperature, and the first temperature corresponding to the target temperature; obtaining the second concentration of the second component corresponding to the target temperature in the second test, and the second temperature corresponding to the target temperature; calculating the second reaction order according to the first initial concentration, the second initial concentration, the activation energy, the first reaction order, the first concentration of the second component corresponding to the target temperature in the first test, the first temperature corresponding to the target temperature in the first test, the first reaction rate corresponding to the target temperature in the first test, the second concentration of the second component corresponding to the target temperature in the second test, the second temperature corresponding to the target temperature in the second test, and the second reaction rate corresponding to the target temperature in the second test.

[0147] In some optional embodiments, the thermal risk assessment module 905 is specifically used to: determine the most dangerous material ratio based on the first reaction order and the second reaction order; and / or; calculate the concentration ratio with the lowest starting reaction temperature based on the first reaction order and the second reaction order, and perform thermal risk assessment based on the concentration ratio with the lowest starting reaction temperature.

[0148] The further functional description of each of the above modules and units is the same as that of the above corresponding embodiments and will not be repeated here.

[0149] The thermal risk assessment device for chemical runaway reactions in this embodiment is presented in the form of a functional unit, where the unit refers to an ASIC (Application Specific Integrated Circuit) circuit, a processor and memory that executes one or more software or fixed programs, and / or other devices that can provide the above functions.

[0150] The embodiment of the present invention also provides a computer device having the above Fig. 9 The thermal risk assessment setup for a runaway chemical reaction is shown.

[0151] See also Fig.10 , Fig.10is a schematic diagram of the structure of a computer device provided by an optional embodiment of the present invention, such as Fig.10 As shown, the computer device includes: one or more processors 10, a memory 20, and interfaces for connecting various components, including high-speed interfaces and low-speed interfaces. Various components are connected to each other using different buses for communication, and can be installed on a common mainboard or installed in other ways as needed. The processor can process the instructions executed in the computer device, including instructions stored in or on the memory to display the graphical information of the GUI on an external input / output device (such as, a display device coupled to the interface). In some optional embodiments, if necessary, multiple processors and / or multiple buses can be used together with multiple memories and multiple memories. Similarly, multiple computer devices can be connected, and each device provides some necessary operations (for example, as a server array, a group of blade servers, or a multi-processor system). Fig.10 A processor 10 is taken as an example.

[0152] The processor 10 may be a central processing unit, a network processor or a combination thereof. The processor 10 may further include a hardware chip. The hardware chip may be a dedicated integrated circuit, a programmable logic device or a combination thereof. The programmable logic device may be a complex programmable logic device, a field programmable gate array, a general purpose array logic or any combination thereof.

[0153] The memory 20 stores instructions executable by at least one processor 10, so that at least one processor 10 executes the method shown in the above embodiment.

[0154] The memory 20 may include a program storage area and a data storage area, wherein the program storage area may store an operating system, an application required for at least one function; the data storage area may store data created according to the use of the computer device, etc. In addition, the memory 20 may include a high-speed random access memory, and may also include a non-transient memory, such as at least one disk storage device, a flash memory device, or other non-transient solid-state storage device. In some optional embodiments, the memory 20 may optionally include a memory remotely arranged relative to the processor 10, and these remote memories may be connected to the computer device via a network. Examples of the above-mentioned network include, but are not limited to, the Internet, an intranet, a local area network, a mobile communication network, and combinations thereof.

[0155] The memory 20 may include a volatile memory, such as a random access memory; the memory may also include a non-volatile memory, such as a flash memory, a hard disk or a solid state drive; the memory 20 may also include a combination of the above types of memory.

[0156] The computer device also includes an input device 30 and an output device 40. The processor 10, the memory 20, the input device 30 and the output device 40 may be connected via a bus or other means. Fig.10 The example of connecting through bus is taken in the following.

[0157] The input device 30 can receive input digital or character information, and generate key signal input related to the user settings and function control of the computer device, such as a touch screen, a keypad, a mouse, a track pad, a touch pad, an indicator bar, one or more mouse buttons, a trackball, a joystick, etc. The output device 40 may include a display device, an auxiliary lighting device (e.g., an LED) and a tactile feedback device (e.g., a vibration motor), etc. The above-mentioned display device includes but is not limited to a liquid crystal display, a light emitting diode, a display and a plasma display. In some optional embodiments, the display device can be a touch screen.

[0158] The embodiment of the present invention also provides a computer-readable storage medium. The method according to the embodiment of the present invention can be implemented in hardware, firmware, or can be implemented as a computer code that can be recorded in a storage medium, or can be implemented as a computer code that is originally stored in a remote storage medium or a non-temporary machine-readable storage medium and will be stored in a local storage medium through a network download, so that the method described herein can be stored in such software processing on a storage medium using a general-purpose computer, a dedicated processor, or programmable or dedicated hardware. Among them, the storage medium can be a magnetic disk, an optical disk, a read-only storage memory, a random access memory, a flash memory, a hard disk or a solid-state hard disk, etc.; further, the storage medium can also include a combination of the above types of memories. It can be understood that a computer, a processor, a microprocessor controller, or programmable hardware includes a storage component that can store or receive software or computer code. When the software or computer code is accessed and executed by a computer, a processor, or hardware, the method shown in the above embodiment is implemented.

[0159] A part of the present invention may be applied as a computer program product, such as a computer program instruction, which, when executed by a computer, can call or provide the method and / or technical solution according to the present invention through the operation of the computer. Those skilled in the art should understand that the existence of the computer program instruction in a computer-readable medium includes, but is not limited to, a source file, an executable file, an installation package file, etc., and accordingly, the way in which the computer program instruction is executed by the computer includes, but is not limited to: the computer directly executes the instruction, or the computer compiles the instruction and then executes the corresponding compiled program, or the computer reads and executes the instruction, or the computer reads and installs the instruction and then executes the corresponding installed program. Here, the computer-readable medium may be any available computer-readable storage medium or communication medium accessible to the computer.

[0160] Although the embodiments of the present invention have been described in conjunction with the accompanying drawings, those skilled in the art may make various modifications and variations without departing from the spirit and scope of the present invention, and such modifications and variations are all within the scope defined by the appended claims.

Claims

1. A method for thermal risk assessment of a runaway chemical reaction, characterized in that: include: Acquiring adiabatic test data of a multi-component reaction, wherein the multi-component reaction is a reaction of a first component and a second component and the second component is in a far excess; determining an activation energy of the multi-component reaction based on the adiabatic test data; determining a first reaction order of the first component according to the activation energy; determining a second reaction order of the second component according to the activation energy and the first reaction order; A thermal risk assessment is performed on the multi-component reaction according to the first reaction order and the second reaction order.

2. The method according to claim 1, characterized in that The adiabatic test data includes: the starting decomposition temperature of the multi-component reaction, the temperature of the multi-component reaction at multiple moments, and the adiabatic temperature rise of the multi-component reaction at the multiple moments.

3. The method according to claim 2, characterized in that Determining the activation energy of the multi-component reaction according to the adiabatic test data comprises: Calculating the reaction conversion rate of the multi-component reaction at the multiple times according to the starting decomposition temperature of the multi-component reaction, the temperature of the multi-component reaction at the multiple times, and the adiabatic temperature rise of the multi-component reaction at the multiple times; The activation energy of the multi-component reaction is obtained according to the multiple time points and the reaction conversion rates of the multi-component reaction at the multiple time points.

4. The method according to claim 1, characterized in that: Determining the second reaction order of the second component according to the activation energy and the first reaction order comprises: Obtaining a first initial concentration of the first component in a first test, a plurality of first temperatures corresponding to a plurality of moments in the first test, a plurality of first concentrations of the second component, a plurality of first reaction conversion rates, and a plurality of first reaction rates; Obtaining a second initial concentration of the first component in a second test, a plurality of second temperatures corresponding to a plurality of moments in the second test, a plurality of second concentrations of the second component, a plurality of second reaction conversion rates, and a plurality of second reaction rates; Selecting a typical reaction conversion rate present in both the first test and the second test from among the plurality of the first reaction conversion rates and the plurality of the second reaction conversion rates, and using the selected reaction conversion rate as a target conversion rate; Acquire a first concentration of the second component corresponding to the target conversion rate and a first temperature corresponding to the target conversion rate in the first test; acquiring a second concentration of the second component corresponding to the target conversion rate and a second temperature corresponding to the target conversion rate in the second test; The second reaction order is calculated based on the first initial concentration, the second initial concentration, the activation energy, the first reaction order, the first concentration of the second component corresponding to the target conversion rate in the first test, the first temperature corresponding to the target conversion rate in the first test, the first reaction rate corresponding to the target conversion rate in the first test, the second concentration of the second component corresponding to the target conversion rate in the second test, the second temperature corresponding to the target conversion rate in the second test, and the second reaction rate corresponding to the target conversion rate in the second test.

5. The method according to claim 1, characterized in that Determining the second reaction order of the second component according to the activation energy and the first reaction order comprises: Obtaining a first initial concentration of the first component in a first test, a plurality of first temperatures corresponding to a plurality of moments in the first test, a plurality of first concentrations of the second component, a plurality of first reaction conversion rates, and a plurality of first reaction rates; Obtaining a second initial concentration of the first component in a second test, a plurality of second temperatures corresponding to a plurality of time points in the second test, a plurality of second concentrations of the second component, a plurality of second reaction conversion rates, and a plurality of second reaction rates; Selecting a temperature present in both the first test and the second test from among the plurality of the first temperatures and the plurality of the second temperatures, and using the selected temperature as a target temperature; Acquire a first concentration of the second component corresponding to the target temperature and a first temperature corresponding to the target temperature in the first test; acquiring a second concentration of the second component corresponding to the target temperature and a second temperature corresponding to the target temperature in the second test; The second reaction order is calculated based on the first initial concentration, the second initial concentration, the activation energy, the first reaction order, the first concentration of the second component corresponding to the target temperature in the first test, the first temperature corresponding to the target temperature in the first test, the first reaction rate corresponding to the target temperature in the first test, the second concentration of the second component corresponding to the target temperature in the second test, the second temperature corresponding to the target temperature in the second test, and the second reaction rate corresponding to the target temperature in the second test.

6. The method according to claim 1, characterized in that The performing thermal risk assessment on the multi-component reaction according to the first reaction order and the second reaction order comprises: Determining the most dangerous material ratio according to the first reaction order and the second reaction order; and / or; The concentration ratio with the lowest starting reaction temperature is calculated according to the first reaction order and the second reaction order, and a thermal risk assessment is performed according to the concentration ratio with the lowest starting reaction temperature.

7. A thermal risk assessment device for a chemical runaway reaction, characterized in that: include: An acquisition module, used for acquiring adiabatic test data of a multi-component reaction, wherein the multi-component reaction is a reaction of a first component and a second component and the second component is in great excess; an activation energy determination module, for determining the activation energy of the multi-component reaction according to the adiabatic test data; A first reaction order determination module, used to determine a first reaction order of the first component according to the activation energy; A second reaction order determination module, used to determine a second reaction order of the second component according to the activation energy and the first reaction order; A thermal risk assessment module is used to perform a thermal risk assessment on the multi-component reaction according to the first reaction order and the second reaction order.

8. A computer device, characterized in that: include: A memory and a processor, wherein the memory and the processor are communicatively connected to each other, the memory stores computer instructions, and the processor executes the thermal risk assessment method for a chemical runaway reaction according to any one of claims 1 to 6 by executing the computer instructions.

9. A computer-readable storage medium, characterized in that: The computer-readable storage medium stores computer instructions, and the computer instructions are used to enable a computer to execute the thermal risk assessment method for a chemical runaway reaction according to any one of claims 1 to 6.

10. A computer program product, characterized in that The method comprises computer instructions for causing a computer to execute the thermal risk assessment method for a chemical runaway reaction according to any one of claims 1 to 6.

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