Prediction method and device for chemical form and chemical reaction of heterogeneous system

Abstract

The invention provides a method and device for predicting the chemical form and chemical reaction of a multiphase system.The method comprises the steps that key conditions corresponding to the multiphase system are obtained, and the key conditions comprise the temperature, the pressure intensity, the multiple element types and the respective contents of the multiple element types; through a Gibbs free energy minimization method, predicting to obtain chemical form information under the key condition, the chemical form information comprising various pure substance types and respective contents when the multiphase system reaches thermodynamic equilibrium; and predicting the chemical reaction of the heterogeneous system under the key condition based on the chemical form information. According to the method, the accuracy and the efficiency of predicting the chemical reaction of the multiphase system can be improved on the basis of predicting the chemical forms of the elements in the multiphase system.

Description

Technical Field

[0001] The present application relates to the technical field of multiphase systems, and in particular to a method and device for predicting the chemical forms and chemical reactions of multiphase systems. Background Art

[0002] The chemical form of an element influences its physical and chemical properties, including melting point, volatility, adsorption / desorption behavior, diffusion processes, and chemical reactions. In particular, interactions between elements and materials (adsorption, desorption, transport, deposition, and corrosion) are determined by their chemical form. Therefore, the study of chemical form and chemical reactions is crucial in fields as diverse as nuclear energy systems, chemical engineering, geochemistry, and metallurgy, supporting advancements in materials design, energy utilization, and environmental protection.

[0003] Currently, research on the chemical speciation of multiphase systems is primarily based on thermodynamic equilibrium calculations to determine the stable chemical speciation within the system. Some studies have used thermodynamic calculations to investigate the complex chemical reactions in water-cooled reactor nuclear fuel and to predict the chemical speciation of fission products during accidents at different oxygen potentials and temperatures. Using the example of a Cs-Sr-Ag-IO five-component system in the primary circuit of a high-temperature gas-cooled reactor (HTR-PM) under equilibrium core conditions, existing research has been able to calculate the chemical speciation of some fission products under both normal operating conditions and accident scenarios.

[0004] However, if Figure 1 and Figure 2 As shown, current methods are limited to software calculations, which analyze how the content of each element in a multiphase system changes with temperature. Existing phase diagrams can describe systems with relatively simple element types, but when the system contains a large number of elements, existing phase diagrams cannot provide important information about all elements. Currently, no research has screened for possible chemical reactions based on the chemical form of an element, resulting in unclear descriptions of chemical processes. No specific method has yet been proposed to predict the chemical forms and reactions of elements. Summary of the Invention

[0005] In response to at least one problem in the prior art, the present application proposes a method and device for predicting the chemical forms and chemical reactions of a multiphase system, which can improve the accuracy and efficiency of predicting the chemical reactions of a multiphase system on the basis of predicting the chemical forms of elements in the multiphase system.

[0006] In order to solve the above technical problems, this application provides the following technical solutions:

[0007] In a first aspect, the present application provides a method for predicting chemical forms and chemical reactions of a multiphase system, comprising:

[0008] Obtaining key conditions corresponding to a multiphase system, including temperature, pressure, multiple element types and their respective contents;

[0009] Predicting chemical form information under the critical conditions using a Gibbs free energy minimization method, the chemical form information including: various pure substance types and their respective contents when the multiphase system reaches thermodynamic equilibrium;

[0010] Based on the chemical form information, the chemical reactions that will occur in the multiphase system under the key conditions are predicted.

[0011] In one embodiment, there are multiple key conditions, and the key influencing parameter of the multiphase system is at least one of the impurity element type among the multiple element types, the temperature, and the pressure; and the value of the key influencing parameter corresponding to each key condition is different;

[0012] Correspondingly, after obtaining the key conditions corresponding to the multiphase system, the following is also included:

[0013] The chemical form information under each key condition is predicted by the Gibbs free energy minimization method;

[0014] Based on the chemical form information under each key condition, the chemical reaction that will occur in the multiphase system under the key condition is predicted.

[0015] In one embodiment, after predicting the chemical form information under each key condition by the Gibbs free energy minimization method, the method further includes:

[0016] Selecting the type of pure substance and its content containing the preset selected element from the chemical form information under each key condition;

[0017] generating a two-dimensional phase diagram corresponding to the preset selected element according to the type and content of the pure substance containing the preset selected element;

[0018] The two-dimensional phase diagram is divided into multiple regions, each region corresponds to a set of pure substance groups, and each region corresponds to a different pure substance group. Each pure substance group is obtained based on the pure substance type containing the preset selected element. The value of the phase boundary between each region is the preset phase boundary value. The two-dimensional phase diagram also includes: a change curve of each pure substance type containing the selected element.

[0019] In one embodiment, selecting the pure substance type and content of the preset selected element from the chemical form information under each key condition includes:

[0020] Performing interpolation processing based on each key condition and the chemical form information corresponding thereto to obtain interpolated key conditions and the chemical form information corresponding thereto;

[0021] From the chemical form information under each interpolated key condition, the pure substance type and content of the preset selected element are selected.

[0022] In a second aspect, the present application provides a device for predicting chemical forms and chemical reactions of a multiphase system, comprising:

[0023] An acquisition module is used to obtain key conditions corresponding to the multiphase system, wherein the key conditions include temperature, pressure, multiple element types and their respective contents;

[0024] A first calculation module is configured to predict chemical form information under the key conditions using a Gibbs free energy minimization method, the chemical form information including various pure substance types and their respective contents when the multiphase system reaches thermodynamic equilibrium;

[0025] The first prediction module is used to predict the chemical reaction that will occur in the multiphase system under the key conditions based on the chemical form information.

[0026] In one embodiment, there are multiple key conditions, and the key influencing parameter of the multiphase system is at least one of the impurity element type among the multiple element types, the temperature, and the pressure; and the value of the key influencing parameter corresponding to each key condition is different;

[0027] Correspondingly, the device for predicting the chemical form and chemical reaction of a multiphase system further includes:

[0028] A second calculation module is used to predict the chemical form information under each key condition by using a Gibbs free energy minimization method;

[0029] The second prediction module is used to predict the chemical reaction that will occur in the multiphase system under each key condition based on the chemical form information under the key condition.

[0030] In one embodiment, the device for predicting chemical forms and chemical reactions of a multiphase system further comprises:

[0031] An extraction module, configured to select the type of pure substance containing a preset selected element and its content from the chemical form information under each key condition;

[0032] a phase diagram drawing module, configured to generate a two-dimensional phase diagram corresponding to the preset selected element according to the type and content of the pure substance containing the preset selected element;

[0033] The two-dimensional phase diagram is divided into multiple regions, each region corresponds to a set of pure substance groups, and each region corresponds to a different pure substance group. Each pure substance group is obtained based on the pure substance type containing the preset selected element. The value of the phase boundary between each region is the preset phase boundary value. The two-dimensional phase diagram also includes: a change curve of each pure substance type containing the selected element.

[0034] In one embodiment, the extraction module includes:

[0035] an interpolation processing unit, configured to perform interpolation processing based on each key condition and the chemical form information corresponding thereto, to obtain the interpolated key conditions and the chemical form information corresponding thereto;

[0036] The extraction unit is used to select the pure substance type and content of the preset selected element from the chemical form information under each key condition after interpolation processing.

[0037] In a third aspect, the present application provides an electronic device comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein when the processor executes the program, the method for predicting the chemical form and chemical reaction of the multiphase system is implemented.

[0038] In a fourth aspect, the present application provides a computer-readable storage medium having computer instructions stored thereon, which, when executed by a processor, implement the method for predicting the chemical form and chemical reaction of the multiphase system.

[0039] As can be seen from the above technical solution, the present application provides a method and device for predicting the chemical form and chemical reaction of a multiphase system. The method includes: obtaining key conditions corresponding to the multiphase system, the key conditions including temperature, pressure, multiple element types and their respective contents; predicting chemical form information under the key conditions by using the Gibbs free energy minimization method, the chemical form information including various pure substance types and their respective contents when the multiphase system reaches thermodynamic equilibrium; based on the chemical form information, predicting the chemical reaction that will occur in the multiphase system under the key conditions, which can improve the accuracy and efficiency of predicting the chemical reaction of the multiphase system on the basis of predicting the chemical form of the elements in the multiphase system; specifically, not only can the chemical form composition information be provided in the phase diagram, but also the relative content of each chemical form can be provided along the X-axis, so that the phase diagram information is richer, which is beneficial for subsequent analysis, and can clearly describe the composition of the chemical form under the multiphase system and clearly show the changing trend of the chemical form content of each element. BRIEF DESCRIPTION OF THE DRAWINGS

[0040] In order to more clearly illustrate the embodiments of the present application or the technical solutions in the prior art, the following briefly introduces the drawings required for use in the embodiments or the description of the prior art. Obviously, the drawings described below are only some embodiments of the present application. For ordinary technicians in this field, other drawings can be obtained based on these drawings without any creative work.

[0041] Figure 1 1 is a schematic diagram of a curve showing the change of CsI in a multiphase system with temperature in an example of the prior art;

[0042] Figure 2 This is a schematic diagram of a curve showing the change of Cs2I2 with temperature in a multiphase system in an example of the prior art;

[0043] Figure 3 is a logic diagram of a method for predicting chemical forms and chemical reactions of a multiphase system in an embodiment of the present application;

[0044] Figure 4 1 is a schematic diagram of a first process of a method for predicting chemical forms and chemical reactions of a multiphase system in an embodiment of the present application;

[0045] Figure 5 1 is a second flow chart of the method for predicting chemical forms and chemical reactions of a multiphase system in an embodiment of the present application;

[0046] Figure 6 3 is a schematic diagram of a third flow chart of a method for predicting chemical forms and chemical reactions of a multiphase system in an embodiment of the present application;

[0047] Figure 7 This is the OT phase diagram of iodine in an example of this application;

[0048] Figure 8 4 is a schematic diagram of a fourth flow chart of a method for predicting chemical forms and chemical reactions of a multiphase system in an embodiment of the present application;

[0049] Figure 9 This is a schematic diagram of the distribution of the Gibbs free energy of the chemical reaction of iodine in a multiphase system in an example of the present application;

[0050] Figure 10 Schematic diagram of the structure of a device for predicting chemical forms and chemical reactions of a multiphase system in an embodiment of the present application;

[0051] Figure 11 This is a schematic block diagram of the system structure of an electronic device according to an embodiment of the present application. DETAILED DESCRIPTION

[0052] In order to enable those skilled in the art to better understand the technical solutions in this specification, the technical solutions in the embodiments of this application will be clearly and completely described below in conjunction with the drawings in the embodiments of this application. Obviously, the described embodiments are only part of the embodiments of this application, not all of the embodiments. Based on the embodiments in this application, all other embodiments obtained by ordinary technicians in this field without making creative efforts are within the scope of protection of this application.

[0053] In order to solve the problems existing in the above-mentioned prior art, the present invention provides a method and device for detecting a chemical reaction in a multiphase system. Figure 3As shown, based on the elemental mass and chemical environment of a multiphase system, the content of pure substances required to achieve thermodynamic equilibrium can be calculated by minimizing the Gibbs free energy. Data analysis can then be used to determine the chemical forms of the elements under certain conditions. Finally, based on the chemical forms obtained, possible chemical reactions in the process are searched and decomposed into simple chemical reactions. Combining the Gibbs free energy change less than 0 and the thermodynamic equilibrium condition, the most likely chemical reaction in the multiphase system is ultimately determined. Specifically, a thermodynamic calculation software, Factsage, can be used to batch process multiphase systems and analyze the resulting chemical forms and reactions. This allows for analysis of the chemical forms of multiphase systems and a summary analysis of possible chemical reactions in the multiphase system. By invoking the Factsage equilibrium calculation module, batch thermodynamic equilibrium calculations can be performed. A two-dimensional phase diagram of the system can be plotted, and the errors in the phase diagram can be discussed when other parameters are fixed. Complex and simple reactions that may occur in the multiphase system can be identified. The effects of changes in key influencing parameters on the chemical forms and reactions of the elements can be discussed. This approach uses thermodynamic calculations to determine the chemical speciation of elements in multiphase systems. Based on this calculation and combined with the Gibbs free energy criterion, it can predict the chemical reactions that are likely to occur in these systems. This research deepens our understanding of chemical processes in multiphase systems and provides an important foundation for studying the reaction mechanisms and chemical behavior of elements in these systems. This approach can be widely applied in industrial settings, including chemical engineering, environmental engineering, and nuclear energy. For example, in nuclear energy systems, when studying element-material interactions (such as adsorption, desorption, and deposition), the adsorption and deposition effects on pipelines will vary significantly depending on the chemical speciation of the element. Determining the chemical speciation of an element using this approach allows for targeted research on key issues, reduces trial-and-error costs, and more accurately describes the element's physicochemical behavior. Furthermore, in nuclear energy systems, effluent monitoring and control are essential. Determining the chemical speciation present in the system allows for the design of targeted monitoring systems and control measures, ultimately improving nuclear power plant efficiency.

[0054] The details are described in the following embodiments.

[0055] In order to improve the accuracy and efficiency of predicting chemical reactions of a multiphase system on the basis of predicting the chemical forms of elements in the multiphase system, this embodiment provides a method for predicting the chemical forms and chemical reactions of a multiphase system, wherein the execution subject is a device for predicting the chemical forms and chemical reactions of the multiphase system. The device for predicting the chemical forms and chemical reactions of the multiphase system includes but is not limited to a server, such as Figure 4 As shown, the method specifically includes the following contents:

[0056] Step 100: Acquire key conditions corresponding to the multiphase system, wherein the key conditions include temperature, pressure, multiple element types and their respective contents.

[0057] Specifically, the key conditions can be derived from experimental measurements and theoretical calculations. In one example, the temperature is 2.00E+02 (°C) and the pressure is 5.00E-03 (GPa). The various element types and their respective contents corresponding to the multiphase system are shown below:

[0058] (6.18E-08)Kr+(3.82E-07)Xe+(2.58E-10)I+(6.40E-13)Sr+(5.96E-10)Cs+(6.73E-12)Ag+ (1.75E-11)Co+(3.88E-13)Fe+(3.73E-15)Cr+(1.81E-15)Mn+(3.33E-13)Ni+(7.93E-12)Rb+

[0059] (750000)He+(30.75)C+(4.99)H+(6.11)O+(0.20)N, the content unit is mole.

[0060] Step 200: Predicting chemical form information under the critical conditions using a Gibbs free energy minimization method. The chemical form information includes various pure substance types and their respective contents when the multiphase system reaches thermodynamic equilibrium.

[0061] Specifically, the chemical form of the element in the multiphase system may represent the composition of simple substances and compounds containing the element in the multiphase system.

[0062] For example, the chemical form information under the key conditions includes pure substance types such as H, H₂, He, C, and C₂, with the contents of H, H₂, He, C, and C₂ being (2.88E-20) mol, (4.52E-01) mol, (7.50E+05) mol, (1.17E-67) mol, and (0.00E+00) mol, respectively. Each pure substance can be composed of the aforementioned elements. The pure substance types can include elemental and compound types.

[0063] Step 300: Based on the chemical form information, predict the chemical reaction that will occur in the multiphase system under the key conditions.

[0064] Specifically, based on the chemical form information, a chemical equation balancing method can be used to predict the chemical reactions that will occur in the multiphase system under the critical conditions. A target pure substance containing a preset selected element can be selected from the various pure substances. Based on the type and content of the target pure substance, a chemical equation balancing method can be used to predict the chemical reactions that will occur in the multiphase system under the critical conditions and that are related to the preset selected element. Furthermore, a simple chemical equation can be screened from the predicted chemical reactions, and the Gibbs free energy values of each pure substance in the simple chemical equation can be obtained and substituted into the simple chemical equation to obtain the Gibbs free energy change of the simple chemical reaction. If the Gibbs free energy change of the simple chemical reaction is less than zero, it is determined that the simple chemical reaction can occur spontaneously. The preset selected element can be at least one of the multiple elements, such as iodine I.

[0065] For example, first, by setting element conditions, all elements related to I are searched and screened. For example, the element conditions are set to I, O, Rb, and H. After searching and screening, pure substances related to I are obtained, including HIO, IRb, etc. The chemical equation balancing algorithm can be used to screen out the chemical reactions including: 1I(g)+1Rb(g)->1IRb(g), 2HIO(g)+1H2(g)->2I(g)+2H2O(g), etc.

[0066] Specifically, by applying the chemical equation balancing algorithm, the chemical equation of the pure substance related to element I after balancing can be obtained; then, according to the chemical equation combination and decomposition algorithm, a simple chemical equation in the system is obtained from the chemical equation of the pure substance related to element I, that is, the sum of the number of reactants and products is less than or equal to four, and most of the time there is only one or two reactants. For the simple chemical equation, the Gibbs free energy value in g0table is substituted into the simple chemical equation (i.e., the screened equation), and the Gibbs free energy change of this simple chemical equation is calculated. If the Gibbs free energy change of the chemical reaction is less than zero, it is determined that the chemical reaction can occur spontaneously. The specific process of applying the chemical equation balancing, combination and decomposition algorithm is as follows:

[0067] The chemical equation can be written as:

[0068]

[0069] in:

[0070] R j 、P j are components of the reactant and product j respectively; the reactants and products may be pure substances corresponding to the pure substance types in the above chemical form information.

[0071] n rj 、n pj are the stoichiometric coefficients of reactant and product j respectively;

[0072] In a chemical equation, the systematic components of the elements on both sides of the equation must be the same:

[0073] AN r =BN p

[0074]

[0075] in:

[0076]

[0077]

[0078]

[0079]

[0080] In the above formula, m represents the number of system components (elements) of the multiphase system, n r is the number of reactants, n p is the number of generated items, a ij 、b ij is the ratio of system component j to component i in the reactants and products, N r and N p is a vector expression of the stoichiometric quantities of reactants and products.

[0081] The above formula can be normalized to get:

[0082] CN e =0

[0083]

[0084] in:

[0085] C=(A,-B)

[0086] N e =(N r ,N p ) T

[0087]

[0088]

[0089] n e is the total number of reactants and products.

[0090] r(C)=min(m,n e ): has a unique zero solution, and the solution is meaningless;

[0091] r(C)=min(m,n e )-1: has infinite non-zero solutions and the only simplest integer ratio solution;

[0092] r(C) <min(m,n e )-1: has infinite non-zero solutions and infinite simplest integer ratio solutions.

[0093] The above is the algorithm for balancing chemical equations.

[0094] For a given linear space of all chemical equations and simple chemical equations linear space, if we choose equation 0 as any chemical equation in the entire multiphase system and choose equations 1 to k as all simple chemical equations, then the proposition that equation 0 can be combined or decomposed by equations 1 to k means that the following equation has a nonzero solution.

[0095]

[0096]

[0097] β i To facilitate discussion, In the k In the constructed linear space, there are four conditions:

[0098] Represents the balance of a chemical equation;

[0099] k≥n s -1, which means the number of chemical equations is greater than the number of components in the system;

[0100] This means that each component is present in at least one chemical equation;

[0101] β i There are at most four non-zero coordinates, which means that chemical equation i has at most three products or three reactants.

[0102] Therefore, d(W)=d(Ω)=n s -1 and That is, W=Ω, if k′≥n s -1, it means that the entire reaction system involves a chemical reaction of 1 to 2 reactants and products.

[0103] For merging and splitting chemical equations:

[0104]

[0105]

[0106] …

[0107]

[0108] Among them, R i and P i is the composition of reactants and products in the equation, n i,rj and n i,pj It is the stoichiometric ratio of reactants and products in a chemical equation.

[0109] If a chemical equation denoted as 0 can be composed of or decomposed into other chemical equations denoted as 1 to k, then all the stoichiometric coefficients of the chemical equation 0 are equal to the sum of the chemical equations 1 to k of the same components, which represent specific pure substances containing one or more components of the system.

[0110] It can be written as:

[0111]

[0112]

[0113] in:

[0114]

[0115] c0=-1,is c j vectors, i.e., combinations and decomposition coefficients of equations;

[0116]

[0117] N s is the stoichiometric matrix of equations 0-k;

[0118]

[0119] n s is the total number of components in a multiphase system.

[0120] From linear algebra, this equation can be solved in three different cases:

[0121] r(N s )=min(k+1,n s ): has a unique zero solution, and the solution is meaningless;

[0122] r(N s )=min(k+1,n s)-1: has infinite non-zero solutions and the only simplest integer ratio solution;

[0123] r(N s ) <min(k+1,n s )-1: has infinite non-zero solutions and infinite simplest integer ratio solutions.

[0124] Then, based on the combination and decomposition of the reactants, the system is screened for simple chemical equations, meaning those with a total of four or fewer reactants and products, most often with only one or two reactants. Other chemical equations are reconstructed using these simple chemical equations.

[0125] For the selected balanced simple chemical reaction equations:

[0126]

[0127] Where R and P are reactants and products respectively, v R and v P are the corresponding stoichiometric coefficients. The molar Gibbs free energy change Δ of the chemical reaction r G m,T for:

[0128]

[0129] Δ f G m,T (R) and Δ f G m,T (P) are the molar Gibbs free energies of formation of reactants and products, respectively, Δ r G m,T is the molar Gibbs free energy change of the chemical reaction. Substituting the data in g0table into the above formula, we can get the Gibbs free energy change of the screened chemical reactions and determine Δ r G m,T Is it greater than 0? If it is less than 0, it can occur spontaneously.

[0130] In order to further improve the reliability of obtaining key conditions, in one embodiment of the present application, step 100 may include: inputting a first input file and input conditions; applying the first input file and the input conditions to generate a second input file, and each record in the second input file may be equivalent to one of the above-mentioned key conditions.

[0131] In order to determine the chemical reactions occurring under multiple key influencing parameters, and thus facilitate the subsequent analysis of the influence of the key influencing parameters on the chemical form of the multiphase system, in one embodiment, the number of the key conditions is multiple, and the key influencing parameters of the multiphase system are at least one of the impurity elements in the multiple elements, the temperature, and the pressure; the values of the key influencing parameters corresponding to the various key conditions are different; correspondingly, Figure 5 As shown, after step 100, the method further includes:

[0132] Step 400: Predict the chemical form information under each key condition using the Gibbs free energy minimization method.

[0133] Step 500: Based on the chemical form information under each key condition, predict the chemical reaction that will occur in the multiphase system under the key condition.

[0134] Specifically, each key condition includes: temperature, pressure, multiple elements, and their respective contents; the key influencing parameters corresponding to each key condition can be the same, and the values of the corresponding key influencing parameters can be the same. For example, the key influencing parameters of the multiphase system are temperature and carbon element C. The key influencing parameters of key condition a are: temperature and carbon element, the temperature value is 2.00E+02°C, and the carbon content is 30.75 mol; the key influencing parameters of another key condition b are: temperature and carbon element, the temperature value is 2.00E+02°C, and the carbon content is 29.41 mol; the carbon content in key conditions a and b is different. The values of the key influencing parameters corresponding to each key condition are different, and the other values are the same.

[0135] In order to improve the reliability of the generated phase diagram and facilitate subsequent analysis, such as Figure 6 As shown, in one embodiment, after step 400, the method further includes:

[0136] Step 600: Select the pure substance type and content containing the preset selected element from the chemical form information under each key condition.

[0137] Step 700: Generate a two-dimensional phase diagram corresponding to the preset selected element based on the type and content of the pure substance containing the preset selected element; wherein the two-dimensional phase diagram is divided into multiple regions, each region corresponds to a group of pure substance groups, each region corresponds to a different pure substance group, each pure substance group is obtained based on the type of pure substance containing the preset selected element, the phase boundary value between each region is a preset phase boundary value, and the two-dimensional phase diagram also includes: a change curve for each pure substance type containing the selected element.

[0138] Specifically, the preset phase boundary value can be set according to actual conditions, and this application does not impose any restrictions on this. Preferably, it can be 0.01.

[0139] In one example, the two-dimensional phase diagram of iodine is as follows Figure 7 As shown, Figure 7 In the diagram, w1 to w5 represent the corresponding curves of the pure substances I(g), HI(g), HIO(g), IRb(g), and CsI(g), respectively. The horizontal axis is temperature in degrees Celsius. The vertical axis on the left side of the phase diagram represents the corresponding curves, and the vertical axis represents the relative content of each pure substance. v1 to v8 represent the groups of pure substances: I(g), HIO(g)+I(g), HI(g)+I(g), CsI(g)+HI(g)+IRb(g), CsI(g)+HI(g)+I(g)+IRb(g), CsI(g)+HI(g)+HIO(g)+I(g), CsI(g)+HI(g)+HIO(g)+I(g)+IRb(g). The vertical axis on the right side of the phase diagram represents the corresponding region, and the vertical axis represents the oxygen content in mol. In this example, the phase boundary between region v1 and region v2 is q. The change curve in the two-dimensional phase diagram can be equivalent to the upper phase diagram, and each region in the two-dimensional phase diagram can be equivalent to the bottom phase diagram. In the bottom phase diagram, the reference conditions of the two system variables can be represented by stars. There are different operating conditions in the HTR-PM system. According to one of the operating conditions, the temperature, pressure, and the content of impurities C, H, O, and N under this operating condition are set. The purpose of setting the reference condition is: when considering the change relationship between two system variables, such as Figure 7 The temperature and O content in the sample are the reference conditions, while the other variables (such as pressure, C, H, and N content) are the reference conditions. Figure 7 The star in the diagram represents the reference conditions for the system. The dashed line represents the reference conditions for the system variables described on the Y-axis in the upper phase diagram. For example, the dashed line represents the temperature dependence of each pure substance calculated for an oxygen content of 0.35 mol.

[0140] In order to ensure the integrity of chemical form information, such as Figure 8 As shown, in one embodiment, step 600 includes:

[0141] Step 601: performing interpolation processing based on each key condition and the chemical form information corresponding thereto to obtain interpolated key conditions and the chemical form information corresponding thereto.

[0142] Step 602: Select the pure substance type and content of the preset selected element from the chemical form information under each interpolated key condition.

[0143] Specifically, based on the interpolation algorithm, each key condition and the chemical form information corresponding thereto, the interpolated key conditions and the chemical form information corresponding thereto may be obtained.

[0144] The interpolation algorithm can be as follows:

[0145] N-dimensional matrix table interpolation function F(x1,...,x N ) is calculated based on the function table value f(x1,…,x N ), expressed as:

[0146]

[0147] Function f(x1,...,x N ) is an approximate interpolation function F(x1,...,x N ) is:

[0148]

[0149] First determine the appropriate table range: in interval Now we scale each interval to (0,1), which converts the problem of finding g(y1,...,y N ) matrix table interpolation function G(y1,...,y N ) problem, the interval Ω G ={(y1,…,y N ):0≤y1≤1,..,0≤y N ≤1}.

[0150] The N-dimensional matrix after conversion is the interpolation function G(y1,...,y N ) is determined by the following formula:

[0151] [g(j1,…,j N ):j1=0 or 1,…,j N =0 or 1]

[0152]

[0153] Among them, the piecewise linear interpolation F L Computed as a simplex of complexity N!

[0154] S p(1),…,p(N) =[(y1,…,y N ):0≤y p(1) ≤…≤y p(N) ≤1]

[0155] where (p(1), p(2), …, p(N)) is a permutation of integers in the range 1–N. The simplex is formed by the ordering coefficients y1, …, y N OK. L The form is:

[0156] F L =l0+l1y1+…+l N y N

[0157] Among them, l i is defined as the simplex with vertices s0 and s N The coefficients of f matching at , and the vertex s i At position p(j), j>i is 1, and other positions are 0.

[0158] For Ω F Each z in the range = (x1,...,x N ) T , the error between the interpolation function and the original function is:

[0159]

[0160] Among them, D θ f(x) is the directional derivative of f(x) in the θ direction.

[0161] To further illustrate this solution, the present application provides a method for detecting a chemical reaction in a multiphase system, which is described in detail as follows:

[0162] S1. Parameter configuration and data preprocessing.

[0163] First, before the calculation begins, set key parameters, including module control parameters (divide the calculation process into two modules, enabling the phase diagram drawing and reaction analysis modules respectively according to the calculation requirements). Second, generate the user input file (Template.equi file) and calculation parameters (input.txt) in the specific format required for Factsage to run. Finally, establish the corresponding file storage paths, including input and output files. The user input file can perform the same function as the first input file described above, and the calculation parameters can perform the same function as the input conditions described above.

[0164] The most critical input conditions in the user input file (i.e., Template.equi file) are the types and contents of the elements considered in the multiphase system. In one example, the input conditions in the user input file include:

[0165] 6.18E-08Kr+3.82E-07Xe+2.58E-10I+6.40E-13Sr+5.96E-10Cs+6.73E-12Ag+1.75E -11Co+3.88E-13Fe+3.73E-15Cr+1.81E-15Mn+3.33E-13Ni+7.93E-12Rb+750000He+<Variable_C> C+<Variable_H> H+<Variable_O> O+<Variable_N> N

[0166] in,<Variable_X> X represents the impurity element X and its content in the multiphase system. X can be C, H, O, or N, and its content is given in the calculation parameters.

[0167] The calculation parameter Y includes: temperature, pressure and various impurity elements. The key influencing parameter of the multiphase system can be at least one of temperature, pressure and various impurity elements. In one example, the correspondence between the calculation parameter Y, the lower limit a of the variation interval, the upper limit b of the variation interval, and the number c of uniform values within the variation interval is shown in Table 1. In this example, the number of uniform values within the temperature variation interval is 26, which can be represented by 26 temperature values taken at fixed intervals between 200°C and 1000°C; the number of uniform values within the pressure variation interval is 1, which can be represented by the pressure remaining unchanged at 0.005GPa; the number of uniform values within the C impurity element variation interval is 24, which can be represented by 24 contents taken at fixed intervals between 0mol and 30.75mol; the number of uniform values within the variation intervals of the H, O, and N impurity elements is all 1, which can be represented by the content remaining unchanged. The contents of the H, O, and N impurity elements are 4.99mol, 6.11mol, and 0.2mol, respectively. The key influencing parameters of the multiphase system are temperature T and impurity element C.

[0168] Table 1

[0169]

[0170]

[0171] S2. Call Factsage software to run.

[0172] The Factsage input file *.equi is generated based on the user input file Template.equi and the calculation parameters input.txt. The functions implemented by the Factsage input file can be equivalent to the functions implemented by the second input file mentioned above.

[0173] In the above example, the key influencing parameters of the multiphase system are temperature T and impurity element C. Temperature T takes 26 values, and impurity element C takes 24 values. Therefore, 24 Factsage input files can be generated, and the corresponding impurity element C content is different between each Factsage input file. The impurity element C content in the same Factsage input file is the same and contains 26 temperature values. That is, the same Factsage input file can have 26 records, each with a different temperature value but the same other data. A certain Factsage input file contains: temperature: (2.00E+02)℃, (2.33E+02)℃, (2.67E+02)℃..., pressure: 5.00E-03GPa, 6.18E-08Kr+3.82E-07Xe+2.58E-10I+6.40E-13Sr+5.96E-10Cs+6.73E-12Ag+1.75E-11Co+3.88E-13Fe+3.73E-15Cr+1.81E-15Mn+3.33E-13Ni+7.93E-12Rb+750000He+1.3C+4.99H+6.11O+0.2N, content unit is mol.

[0174] Apply the Factsage input file and call the Factsage macro module to perform the Equilib equilibrium calculation, obtaining the Factsage calculation result .tab file. The Factsage input file corresponds one-to-one to the .tab file. Taking a .tab file as an example, considering the different types of elements in a multiphase system, the pure substances present in the multiphase system will also be different. After calculation, there are 406 pure substances of the elements in this multiphase system, that is, 406 compounds and single substances in total, which will all be output to the .tab file, as shown in Table 2. Here, only one calculation result, that is, a part of a .tab file, is listed for demonstration. Among them, each row of records in Table 2 can be equivalent to the temperature, pressure and content of each pure substance under the above-mentioned key conditions.

[0175] Table 2

[0176]

[0177]

[0178] S3. Extract key data from the calculation results to obtain reactant conditions, data for the chemical form content of all elements in the multiphase system under different conditions (datas), and Gibbs free energy data (g0table). For the datas dataset, separate the variables into reactant content and condition data (Xtable), and the content data for all pure substances in the multiphase system under the corresponding conditions (Ytable). This step is crucial for ensuring the integrity of the data obtained by running Factsage. Due to the large computational complexity, Factsage may miss small amounts of data, requiring manual interpolation to complete the data.

[0179] In one example, the reactants can be extracted according to Table 1 as shown in Table 3, with the content unit being mol:

[0180] Table 3

[0181]

[0182]

[0183] In this example, the Gibbs free energy values of 406 pure substances at different temperatures were extracted to obtain the Gibbs free energy data g0table, which is listed in Table 4. In Table 4, G is the abbreviation of Gibbs free energy, J is its unit joule, g is gas, and H, H2, He, C, and C2 are substances:

[0184] Table 4

[0185]

[0186]

[0187] Xtable summarizes the content of each calculation parameter under all key conditions. Xtable is a 624×6 data table, as shown in Table 5. Only some of them are listed for illustration:

[0188] Table 5

[0189] serial number T(℃) P(GPa) C(Mol) H(Mol) O(Mol) N(Mol) 1 200.00 0.005 30.75 4.99 6.11 0.20 2 233.33 0.005 30.75 4.99 6.11 0.20 3 266.67 0.005 30.75 4.99 6.11 0.20 4 300.00 0.005 30.75 4.99 6.11 0.20 5 333.33 0.005 30.75 4.99 6.11 0.20 6 366.67 0.005 30.75 4.99 6.11 0.20 7 400.00 0.005 30.75 4.99 6.11 0.20 8 433.33 0.005 30.75 4.99 6.11 0.20 9 466.67 0.005 30.75 4.99 6.11 0.20 10 500.00 0.005 30.75 4.99 6.11 0.20 11 533.33 0.005 30.75 4.99 6.11 0.20 12 566.67 0.005 30.75 4.99 6.11 0.20 13 600.00 0.005 30.75 4.99 6.11 0.20 14 633.33 0.005 30.75 4.99 6.11 0.20 15 666.67 0.005 30.75 4.99 6.11 0.20 16 700.00 0.005 30.75 4.99 6.11 0.20 17 733.33 0.005 30.75 4.99 6.11 0.20 18 766.67 0.005 30.75 4.99 6.11 0.20 19 800.00 0.005 30.75 4.99 6.11 0.20 20 833.33 0.005 30.75 4.99 6.11 0.20 21 866.67 0.005 30.75 4.99 6.11 0.20 22 900.00 0.005 30.75 4.99 6.11 0.20 23 933.33 0.005 30.75 4.99 6.11 0.20 24 966.67 0.005 30.75 4.99 6.11 0.20 25 983.34 0.005 30.75 4.99 6.11 0.20 26 1000.00 0.005 30.75 4.99 6.11 0.20 27 200.00 0.005 29.41 4.99 6.11 0.20 …… 624 1000.00 0.005 0.00 4.99 6.11 0.20

[0190] Ytable summarizes the types and contents of pure substances in a multiphase system under all key conditions. Ytable is a 624×406 data table that can be composed of various .tab files.

[0191] S4. Phase diagram drawing.

[0192] Because complex multiphase systems often involve a large number of pure substances, a threshold for the relative percentage of pure substances must be provided when drawing phase diagrams. This allows for screening based on the concentration of the pure substance to determine its presence in the complex multiphase system. If the relative percentage of a pure substance exceeds the threshold, the pure substance is considered present.

[0193] Set the drawing parameters condition: [250, 0.005, 30.75, 4.99, 6.11, 0.20], which represent temperature, pressure, C, H, O, and N content, respectively.

[0194] Select the X and Y axes: the X axis is temperature T, and the Y axis is O content. After the X and Y axes are selected, the calculated parameters pressure, C, H, and N content are [0.005, 30.75, 4.99, 0.20] in the above drawing parameters.

[0195] Selected element: iodine element I, that is, the OT phase diagram showing element I in the phase diagram.

[0196] Interpolation density: [300, 300].

[0197] Before interpolation, the drawing data is the Xtable and Ytable mentioned above. Based on the interpolation algorithm mentioned above, since the interpolation density selected at this time is [300, 300], and the X-axis and Y-axis are selected, they become cons_Xtable and cons_Ytable after interpolation. cons_Xtable is a 90000×2 data table, and cons_Ytable is a 90000×406 data table. After interpolation, the amount of data increases, which provides convenience for phase diagram drawing.

[0198] A two-dimensional phase diagram has two layers. The lower layer, similar to a traditional phase diagram, provides the chemical species composition of elements in a multiphase system. Two variables (X and Y axes) are varied while other variables in the phase diagram remain constant. Different regions represent different chemical species. The boundary between two chemical species represents the point at which the relative percentage of one component in the adjacent region equals a set threshold, i.e., 0.01. This differs from the zero phase line in traditional phase diagrams. While the multiphase system variable described by the Y axis in the lower layer remains constant, the upper layer depicts the key chemical species of the elements in the multiphase system as a function of the multiphase system variable described by the X axis, i.e., the relative content of each chemical species varies along the X axis. In the color map, different chemical species are represented by different colored lines in the upper layer, and by different colored blocks in the lower layer. In addition, in the lower layer, stars represent the reference conditions for the two multiphase system variables, while dashed lines represent the reference conditions for the multiphase system variable described by the Y axis in the upper layer.

[0199] S5. Chemical reaction analysis.

[0200] According to the preset selected elements, relevant pure substances and chemical reactions are searched, and the possible basic chemical equations are returned. Combined with the g0table obtained above, the potential basic chemical reactions in the considered chemical system are obtained by calculating G0.

[0201] Specifically, after determining the chemical form, a simple chemical equation will be searched, which is defined as a chemical equation with one or two products and reactants. Since there are infinite chemical equations for the key conditions in a multiphase system, simple chemical equations will be listed, and other chemical equations in the multiphase system will be constructed based on the linear combination of simple chemical equations. Using the Gibbs free energy of chemical equations, simple chemical equations that can spontaneously occur are screened out from all basic chemical equations in the complex system, such as Figure 9 The vertical axis represents the chemical reaction of element I in the multiphase system obtained through calculation, the horizontal axis represents the temperature, and the color blocks represent the change in Gibbs free energy of the chemical reaction.

[0202] The criteria for possible chemical reactions in complex multiphase systems are as follows:

[0203] a) Changes in the content of a substance within a certain range; b) Changes in the chemical form of the reactants; c) Chemical reactions occur in the direction of ΔG<0.

[0204] Balancing a chemical equation is a method for calculating chemical equations. A balanced chemical equation must obey the law of conservation of mass and accurately represent the mass ratios between reactants and products, providing precise relationships for chemical calculations.

[0205] As can be seen from the above description, this application example provides a method for batch calculations of multiphase systems using the thermodynamic calculation software Factsage and for analyzing the resulting chemical forms and reactions. This method can analyze the chemical forms of multiphase systems and summarize and analyze possible chemical reactions within the system. This method utilizes the equilibrium calculation module of Factsage to perform batch thermodynamic equilibrium calculations; plot a two-dimensional phase diagram for the system; and analyze the errors in the phase diagram when other parameters are fixed. It also identifies possible complex and simple reactions within the chemical system; and discusses the effects of varying key influencing parameters on the chemical forms and reactions of elements. This method can analyze the chemical forms of complex multiphase systems and predict possible chemical reactions within the system. Compared to existing two-dimensional phase diagrams that only provide information on the chemical phase composition, this method not only provides information on the chemical form composition in the phase diagram, but also provides information on the relative content of each chemical form as it varies along the x-axis, enriching the phase diagram's information and facilitating subsequent analysis. Furthermore, and importantly, this method can also analyze possible chemical reactions within the system. Traditional approaches to phase diagram construction use the zero phase line as the demarcation line, which results in phase diagrams being unable to depict multi-element systems and providing limited information, including content information. However, this method, by setting a threshold, allows the phase demarcation line to be controlled to the 0.01 line or another user-defined demarcation line. This allows phase diagrams to clearly depict the chemical species composition of multiphase systems, providing significantly more information than traditional phase diagrams. Furthermore, by overlaying top-level phase diagrams, this method clearly demonstrates the changing trends in the chemical species content of each element. For chemical equation search, this method, based on a database of pure substances with defined chemical species, first identifies all pure substances with high concentrations associated with the element of interest, along with their thermodynamic data. Using the aforementioned chemical equilibrium algorithm, it then lists possible chemical reactions within the multiphase system. It then calculates the Gibbs free energy changes of the reactions to identify reactions that are likely to occur spontaneously. This method can be used to determine the chemical species and possible chemical reactions in multi-component and multiphase systems with varying elemental concentrations, reflecting physical principles and describing detailed information about the process.

[0206] From the software level, in order to improve the accuracy and efficiency of predicting the chemical reactions of a multiphase system on the basis of predicting the chemical forms of each element in the multiphase system, the present application provides an embodiment of a device for predicting the chemical forms and chemical reactions of the multiphase system, see Figure 10 The device for predicting the chemical form and chemical reaction of a multiphase system specifically includes the following contents:

[0207] Acquisition module 01 is used to obtain key conditions corresponding to the multiphase system, including temperature, pressure, multiple element types and their respective contents;

[0208] The first calculation module 02 is configured to predict chemical form information under the critical conditions using a Gibbs free energy minimization method, the chemical form information including various pure substance types and their respective contents when the multiphase system reaches thermodynamic equilibrium;

[0209] The first prediction module 03 is configured to predict, based on the chemical form information, the chemical reaction that will occur in the multiphase system under the key conditions.

[0210] In one embodiment, there are multiple key conditions, and the key influencing parameter of the multiphase system is at least one of the impurity element type among the multiple element types, the temperature, and the pressure; and the value of the key influencing parameter corresponding to each key condition is different;

[0211] Correspondingly, the device for predicting the chemical form and chemical reaction of a multiphase system further includes:

[0212] A second calculation module is used to predict the chemical form information under each key condition by using a Gibbs free energy minimization method;

[0213] The second prediction module is used to predict the chemical reaction that will occur in the multiphase system under each key condition based on the chemical form information under the key condition.

[0214] In one embodiment, the device for predicting chemical forms and chemical reactions of a multiphase system further comprises:

[0215] An extraction module, configured to select the type of pure substance containing a preset selected element and its content from the chemical form information under each key condition;

[0216] a phase diagram drawing module, configured to generate a two-dimensional phase diagram corresponding to the preset selected element according to the type and content of the pure substance containing the preset selected element;

[0217] The two-dimensional phase diagram is divided into multiple regions, each region corresponds to a set of pure substance groups, and each region corresponds to a different pure substance group. Each pure substance group is obtained based on the pure substance type containing the preset selected element. The value of the phase boundary between each region is the preset phase boundary value. The two-dimensional phase diagram also includes: a change curve of each pure substance type containing the selected element.

[0218] In one embodiment, the extraction module includes:

[0219] an interpolation processing unit, configured to perform interpolation processing based on each key condition and the chemical form information corresponding thereto, to obtain the interpolated key conditions and the chemical form information corresponding thereto;

[0220] The extraction unit is used to select the pure substance type and content of the preset selected element from the chemical form information under each key condition after interpolation processing.

[0221] The embodiment of the device for predicting the chemical form and chemical reaction of a multiphase system provided in this specification can be specifically used to execute the processing flow of the embodiment of the method for predicting the chemical form and chemical reaction of a multiphase system described above. Its functions will not be described in detail here, and reference can be made to the detailed description of the embodiment of the method for predicting the chemical form and chemical reaction of a multiphase system described above.

[0222] Figure 11 A schematic diagram of the physical structure of a computer device provided in an embodiment of the present invention is shown in FIG. Figure 11 As shown, the electronic device includes: a memory 501, a processor 502, and a computer program stored in the memory 501 and executable on the processor 502. When the processor 502 executes the computer program, the following method is implemented:

[0223] Step 100: Acquire key conditions corresponding to the multiphase system, wherein the key conditions include temperature, pressure, multiple element types and their respective contents.

[0224] Step 200: Predicting chemical form information under the critical conditions using a Gibbs free energy minimization method. The chemical form information includes various pure substance types and their respective contents when the multiphase system reaches thermodynamic equilibrium.

[0225] Step 300: Based on the chemical form information, predict the chemical reaction that will occur in the multiphase system under the key conditions.

[0226] This embodiment provides a computer-readable storage medium, wherein the computer-readable storage medium stores a computer program. When the computer program is executed by a processor, the following method is implemented:

[0227] Step 100: Acquire key conditions corresponding to the multiphase system, wherein the key conditions include temperature, pressure, multiple element types and their respective contents.

[0228] Step 200: Predicting chemical form information under the critical conditions using a Gibbs free energy minimization method. The chemical form information includes various pure substance types and their respective contents when the multiphase system reaches thermodynamic equilibrium.

[0229] Step 300: Based on the chemical form information, predict the chemical reaction that will occur in the multiphase system under the key conditions.

[0230] It will be understood by those skilled in the art that embodiments of the present invention may be provided as methods, systems, or computer program products. Thus, the present invention may take the form of an entirely hardware embodiment, an entirely software embodiment, or an embodiment combining software and hardware. Furthermore, the present invention may take the form of a computer program product implemented on one or more computer-usable storage media (including but not limited to magnetic disk storage, CD-ROM, optical storage, etc.) containing computer-usable program code.

[0231] The present invention is described with reference to flowcharts and / or block diagrams of methods, devices (systems), and computer program products according to embodiments of the present invention. It should be understood that each process and / or block in the flowcharts and / or block diagrams, as well as combinations of processes and / or blocks in the flowcharts and / or block diagrams, 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 produce 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 flowcharts and / or block diagrams. 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.

[0232] These computer program instructions may also be stored in a computer readable memory that can direct a computer or other programmable data processing device to work 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 The function specified in one or more boxes.

[0233] These computer program instructions can also be loaded onto a computer or other programmable data processing device so that a series of operational steps are executed on the computer or other programmable device to produce a computer-implemented process, thereby providing the instructions executed on the computer or other programmable device for implementing the process. Figure 1 a process or multiple processes and / or boxes Figure 1 A step that specifies a function in one or more boxes.

[0234] Throughout this specification, reference to terms such as "one embodiment," "a specific embodiment," "some embodiments," "for example," "example," "specific example," or "some examples" means that the specific features, structures, materials, or characteristics described in conjunction with the embodiment or example are included in at least one embodiment or example of the present invention. In this specification, schematic representations of the above terms do not necessarily refer to the same embodiment or example. Furthermore, the specific features, structures, materials, or characteristics described may be combined in any suitable manner in any one or more embodiments or examples.

[0235] The specific embodiments described above further illustrate the objectives, technical solutions and beneficial effects of the present invention in detail. It should be understood that the above description is only a specific embodiment of the present invention and is not intended to limit the scope of protection of the present invention. Any modifications, equivalent substitutions, improvements, etc. made within the spirit and principles of the present invention should be included in the scope of protection of the present invention.

Claims

1. A method for predicting chemical forms and chemical reactions of a multiphase system, characterized in that: include: Obtaining key conditions corresponding to a multiphase system, including temperature, pressure, multiple element types and their respective contents; Predicting chemical form information under the critical conditions using a Gibbs free energy minimization method, the chemical form information including: various pure substance types and their respective contents when the multiphase system reaches thermodynamic equilibrium; Based on the chemical form information, the chemical reactions that will occur in the multiphase system under the key conditions are predicted.

2. The method for predicting chemical forms and chemical reactions of a multiphase system according to claim 1, wherein: There are multiple key conditions, and the key influencing parameter of the multiphase system is at least one of the impurity element type among the multiple element types, the temperature, and the pressure; and the key influencing parameter corresponding to each key condition has a different value; Correspondingly, after obtaining the key conditions corresponding to the multiphase system, the following is also included: The chemical form information under each key condition is predicted by the Gibbs free energy minimization method; Based on the chemical form information under each key condition, the chemical reaction that will occur in the multiphase system under the key condition is predicted.

3. The method for predicting chemical forms and chemical reactions of a multiphase system according to claim 2, wherein: After the chemical form information under each key condition is predicted by the Gibbs free energy minimization method, the method further includes: Selecting the type of pure substance and its content containing the preset selected element from the chemical form information under each key condition; generating a two-dimensional phase diagram corresponding to the preset selected element according to the type and content of the pure substance containing the preset selected element; The two-dimensional phase diagram is divided into multiple regions, each region corresponds to a set of pure substance groups, and each region corresponds to a different pure substance group. Each pure substance group is obtained based on the pure substance type containing the preset selected element. The value of the phase boundary between each region is the preset phase boundary value. The two-dimensional phase diagram also includes: a change curve of each pure substance type containing the selected element.

4. The method for predicting chemical forms and chemical reactions of a multiphase system according to claim 3, wherein: The step of selecting the pure substance type and content of the preset selected element from the chemical form information under each key condition includes: Performing interpolation processing based on each key condition and the chemical form information corresponding thereto to obtain interpolated key conditions and the chemical form information corresponding thereto; From the chemical form information under each interpolated key condition, the pure substance type and content of the preset selected element are selected.

5. A device for predicting chemical forms and chemical reactions of a multiphase system, characterized in that: include: An acquisition module is used to obtain key conditions corresponding to the multiphase system, wherein the key conditions include temperature, pressure, multiple element types and their respective contents; A first calculation module is configured to predict chemical form information under the key conditions using a Gibbs free energy minimization method, the chemical form information including various pure substance types and their respective contents when the multiphase system reaches thermodynamic equilibrium; The first prediction module is used to predict the chemical reaction that will occur in the multiphase system under the key conditions based on the chemical form information.

6. The device for predicting chemical forms and chemical reactions of a multiphase system according to claim 5, characterized in that: There are multiple key conditions, and the key influencing parameter of the multiphase system is at least one of the impurity element type among the multiple element types, the temperature, and the pressure; and the key influencing parameter corresponding to each key condition has a different value; Correspondingly, the device for predicting the chemical form and chemical reaction of a multiphase system further includes: A second calculation module is used to predict the chemical form information under each key condition by using a Gibbs free energy minimization method; The second prediction module is used to predict the chemical reaction that will occur in the multiphase system under each key condition based on the chemical form information under the key condition.

7. The device for predicting chemical forms and chemical reactions of a multiphase system according to claim 6, wherein: Also includes: An extraction module, configured to select the type of pure substance containing a preset selected element and its content from the chemical form information under each key condition; a phase diagram drawing module, configured to generate a two-dimensional phase diagram corresponding to the preset selected element according to the type and content of the pure substance containing the preset selected element; The two-dimensional phase diagram is divided into multiple regions, each region corresponds to a set of pure substance groups, and each region corresponds to a different pure substance group. Each pure substance group is obtained based on the pure substance type containing the preset selected element. The value of the phase boundary between each region is the preset phase boundary value. The two-dimensional phase diagram also includes: a change curve of each pure substance type containing the selected element.

8. The device for predicting chemical forms and chemical reactions of a multiphase system according to claim 7, wherein: The extraction module comprises: an interpolation processing unit, configured to perform interpolation processing based on each key condition and the chemical form information corresponding thereto, to obtain the interpolated key conditions and the chemical form information corresponding thereto; The extraction unit is used to select the pure substance type and content of the preset selected element from the chemical form information under each key condition after interpolation processing.

9. An electronic device comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein: When the processor executes the program, the method for predicting the chemical form and chemical reaction of a multiphase system according to any one of claims 1 to 4 is implemented.

10. A computer-readable storage medium having computer instructions stored thereon, characterized in that: When the instructions are executed by a processor, the method for predicting the chemical form and chemical reaction of a multiphase system according to any one of claims 1 to 4 is implemented.

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