Method and device for calculating carbon precipitation in h-c-o system

Abstract

This invention discloses a method and apparatus for calculating carbon deposition in an H-C-O system, relating to the fields of thermodynamic modeling of metallurgical processes and gas reaction engineering technology. It achieves accurate and efficient calculation of carbon deposition in H-C-O systems. The method includes: obtaining the gas-phase conversion reaction and carbon deposition reaction of an H-C-O system constructed from a hydrogen-rich circulating gas system; determining independent reaction groups based on the evaluation function value of the carbon deposition reaction and the gas-phase conversion reaction; calculating the pre-equilibrium moles of substances at an initial temperature point based on the initial mole number of gases in the hydrogen-rich circulating gas system and the reaction amounts of the independent reactions; calculating the equilibrium moles of the corresponding substances at the initial temperature point based on the Gibbs free energy minimum method; using the equilibrium moles of each substance at the previous temperature point as the initial value for the corresponding substance at the current temperature point; calculating the equilibrium moles of each substance at the current temperature point; and so on, until the current temperature point is the final temperature point. The substances include gaseous and solid carbon.

Description

Technical Field

[0001] This invention relates to the field of thermodynamic modeling of metallurgical processes and gas reaction engineering technology, and in particular to a method and apparatus for calculating carbon precipitation in an HCO system. Background Technology

[0002] With the development needs of energy conservation and emission reduction in the steel industry, the improved blast furnace smelting technology using a hydrogen-rich circulating gas system is a low-carbon ironmaking path with significant application prospects. The hydrogen-rich circulating gas system is usually formed by mixing various gases such as decarburized blast furnace gas, decarburized converter gas, coke oven gas, and natural gas in a certain proportion, and its main components belong to a typical HCO multi-component gas system.

[0003] During the heating, transportation, and injection of circulating gas, carbon deposition can easily occur in the system due to changes in temperature, pressure, and gas composition. Carbon deposition not only consumes the effective reducing components in the gas but also reduces the lifespan of refractory materials and equipment, decreases heat transfer efficiency, and in severe cases, even hinders production.

[0004] Therefore, accurately and efficiently calculating the relationship between temperature and carbon deposition in a hydrogen-rich circulating gas system, as well as the amount of carbon deposition, is a key issue in the optimization and safe operation of metallurgical processes. Summary of the Invention

[0005] In view of this, the present invention provides a method and apparatus for calculating carbon precipitation in an HCO system, which achieves accurate and efficient calculation of carbon precipitation in an HCO system.

[0006] According to one aspect of the present invention, a method for calculating carbon precipitation in an HCO system is provided, the method comprising:

[0007] Multiple gas-phase conversion reactions and multiple carbon evolution reactions of the HCO system constructed from the hydrogen-rich cycle gas system are obtained, and the temperature range and temperature step size to be calculated are obtained, wherein the temperature range to be calculated includes the initial temperature point and the final temperature point.

[0008] Based on the initial temperature point, pressure, and the initial molar number of each gas in the hydrogen-rich circulating gas system, calculate the evaluation function value for each carbon evolution reaction;

[0009] The evaluation function value determines whether the HCO system has entered the carbon precipitation mode. If so, the main carbon precipitation reaction is determined based on the evaluation function value, and the independent reaction group corresponding to the carbon precipitation mode is determined based on the main carbon precipitation reaction and the gas phase conversion reaction. If not, the independent reaction group corresponding to the no carbon precipitation mode is determined based on the gas phase conversion reaction.

[0010] Calculate the reaction amount of each independent reaction in the independent reaction group, and calculate the pre-equilibrium molar number of each substance at the initial temperature point based on the reaction amount and the initial molar number, wherein the substance includes the gas and solid carbon;

[0011] Based on the temperature step, and using the Gibbs free energy minimization method, the equilibrium mole count of each substance at the previous temperature point is used as the initial value of the corresponding substance at the current temperature point. The equilibrium mole count of each substance at the current temperature point is calculated until the current temperature point is the final temperature point. If the current temperature point is the initial temperature point, the pre-equilibrium mole count of each substance at the initial temperature point is used as the initial value of the corresponding substance at the current temperature point.

[0012] Preferably, the step of calculating the evaluation function value for each carbon evolution reaction based on the initial temperature point, pressure, and the initial molar number of each gas in the hydrogen-rich cycle gas system includes:

[0013] Calculate the first equilibrium constant for each of the carbon evolution reactions based on the initial temperature point;

[0014] Calculate the reaction quotient for each of the carbon evolution reactions based on the pressure and the initial molar number of each gas in the hydrogen-rich cycle gas system;

[0015] For any of the carbon evolution reactions, calculate the logarithm of the reaction quotient to obtain a first logarithmic value, calculate the logarithm of the first equilibrium constant to obtain a second logarithmic value, and calculate the first logarithmic value minus the second logarithmic value to obtain the evaluation function value of the carbon evolution reaction.

[0016] Preferably, the step of determining whether the HCO system has entered the carbon deposition mode based on the evaluation function value, and if so, determining the main carbon deposition reaction based on the evaluation function value, and determining the independent reaction group corresponding to the carbon deposition mode based on the main carbon deposition reaction and the gas-phase conversion reaction, includes:

[0017] If at least one of the evaluation function values ​​is less than 0, the HCO system enters the carbon precipitation mode, and the carbon precipitation reaction with the smallest evaluation function value is determined as the main carbon precipitation reaction.

[0018] Based on the constraint that there is no linearity between any two independent reactions in the independent reaction group, the carbon precipitation main reaction is taken as an independent reaction in the independent reaction group corresponding to the carbon precipitation mode. From the gas phase conversion reaction, the first target gas phase conversion reaction corresponding to the carbon precipitation main reaction is determined.

[0019] The carbon deposition main reaction and all the first target gas-phase conversion reactions are treated as independent reactions to form an independent reaction group corresponding to the carbon deposition mode.

[0020] Preferably, if not, then determining the independent reaction group corresponding to the carbon-free mode based on the gas-phase conversion reaction includes:

[0021] If all the evaluation function values ​​are greater than or equal to 0, then the HCO system has not entered the carbon evolution mode;

[0022] Based on the constraint that there is no linearity between any two independent reactions in the independent reaction group, a second target gas phase conversion reaction is determined from the gas phase conversion reaction. All the second target gas phase conversion reactions are treated as independent reactions to form an independent reaction group corresponding to the carbon-free mode.

[0023] Preferably, calculating the reaction amount of each independent reaction in the independent reaction group includes:

[0024] For each independent reaction in the independent reaction group, set a corresponding reaction quantity to be calculated;

[0025] For each of the gases, the first mole number to be calculated is determined based on its initial mole number, the stoichiometric coefficient of the independent reaction in which it is located, and the amount of reaction to be calculated in the independent reaction in which it is located.

[0026] Based on the pressure and the first mole number to be calculated, determine the reaction quotient to be calculated for each of the independent reactions;

[0027] Calculate the second equilibrium constant for each of the independent reactions based on the initial temperature point;

[0028] For any of the independent reactions, a sub-objective function is determined based on the reaction quotient to be calculated and the second equilibrium constant;

[0029] Add all the sub-objective functions together to obtain the objective function;

[0030] Calculate the reaction amount of each of the independent reactions when the objective function is minimized, where the reaction amount is the value of the reaction amount to be calculated.

[0031] Preferably, the step of calculating the pre-equilibrium molar number of each substance at the initial temperature point based on the reaction amount and the initial molar number, wherein the substances include the gas and solid carbon, comprising:

[0032] For each of the gases, its molar number is calculated based on its initial molar number, the stoichiometric coefficient of the independent reaction in which it is located, and the amount of reaction in the independent reaction in which it is located, and is taken as its pre-equilibrium molar number at the initial temperature point, wherein the molar number is the value of the first molar number to be calculated;

[0033] If it is an independent reaction group corresponding to a carbon evolution mode, the pre-equilibrium mole number of solid carbon is 0. If it is an independent reaction group corresponding to a carbon evolution mode, the pre-equilibrium mole number of solid carbon is equal to the amount of reaction of the carbon evolution main reaction. The pre-equilibrium mole number of each substance at the initial temperature point is obtained, wherein the substance includes the gas and the solid carbon.

[0034] Preferably, the step of calculating the equilibrium molar number of each substance at the current temperature point based on the Gibbs free energy minimization method, using the equilibrium molar number of each substance at the previous temperature point as the initial value for the corresponding substance at the current temperature point, includes:

[0035] For each of the aforementioned substances, its Gibbs free energy to be calculated is determined based on the second mole number to be calculated set for it;

[0036] The total Gibbs free energy of the HCO system is determined by summing the calculated Gibbs free energies of all the substances.

[0037] The equilibrium mole count of each substance at the previous temperature point is used as the initial value of the second mole count to be calculated for the corresponding substance at the current temperature point. The equilibrium mole count of each substance at the current temperature point is calculated when the total Gibbs free energy to be calculated is minimized, wherein the equilibrium mole count is the value of the second mole count to be calculated.

[0038] According to another aspect of the present invention, a carbon precipitation calculation device for an HCO system is provided, the device comprising:

[0039] The acquisition module is used to acquire multiple gas-phase conversion reactions and multiple carbon evolution reactions of the HCO system constructed from the hydrogen-rich cycle gas system, and to acquire the temperature range to be calculated and the temperature step size, wherein the temperature range to be calculated includes the initial temperature point and the final temperature point.

[0040] The first calculation module is used to calculate the evaluation function value of each carbon evolution reaction based on the initial temperature point, pressure and the initial molar number of each gas in the hydrogen-rich circulating gas system.

[0041] The determination module is used to determine whether the HCO system has entered the carbon precipitation mode based on the evaluation function value. If so, the main carbon precipitation reaction is determined based on the evaluation function value, and the independent reaction group corresponding to the carbon precipitation mode is determined based on the main carbon precipitation reaction and the gas phase conversion reaction. If not, the independent reaction group corresponding to the no carbon precipitation mode is determined based on the gas phase conversion reaction.

[0042] The second calculation module is used to calculate the reaction amount of each independent reaction in the independent reaction group, and to calculate the pre-equilibrium molar number of each substance at the initial temperature point based on the reaction amount and the initial molar number, wherein the substance includes the gas and solid carbon;

[0043] The third calculation module is used to calculate the equilibrium mole count of each substance at the current temperature point based on the temperature step and the Gibbs free energy minimization method, using the equilibrium mole count of each substance at the previous temperature point as the initial value of the corresponding substance at the current temperature point, until the current temperature point is the final temperature point. If the current temperature point is the initial temperature point, the pre-equilibrium mole count of each substance at the initial temperature point is used as the initial value of the corresponding substance at the current temperature point.

[0044] According to another aspect of the present invention, a storage medium is provided having a computer program stored thereon, which, when executed by a processor, implements the above-described method for calculating carbon precipitation in an HCO system.

[0045] According to another aspect of the present invention, a computer device is provided, including a storage medium, a processor, and a computer program stored on the storage medium and executable on the processor, wherein the processor executes the program to implement the above-described method for calculating carbon precipitation in an HCO system.

[0046] By employing the above technical solution, this invention provides a method and apparatus for calculating carbon evolution in an HCO system. Through this invention, an evaluation function is used to uniformly quantify and evaluate all carbon evolution reactions, achieving automatic identification and objective determination of reaction paths without the need for manual, subjective pre-setting of reaction paths. Each pair of independent reactions in the independent reaction group is linearly independent. While ensuring element conservation and linear independence, the independent reaction group effectively reduces the degrees of freedom of the HCO system, providing a stable low-dimensional structure for subsequent calculations and significantly reducing the computational load. The pre-equilibrium molar number of each substance at the calculated initial temperature point is a stable and reliable starting point for iteration, avoiding convergence difficulties or getting trapped in local optima.

[0047] The above description is merely an overview of the technical solution of the present invention. In order to better understand the technical means of the present invention and to implement it in accordance with the contents of the specification, and in order to make the above and other objects, features and advantages of the present invention more apparent and understandable, specific embodiments of the present invention are described below. Attached Figure Description

[0048] The accompanying drawings, which are included to provide a further understanding of the invention and form part of this invention, illustrate exemplary embodiments of the invention and are used to explain the invention, but do not constitute an undue limitation of this application. In the drawings:

[0049] Figure 1 A schematic flowchart of a carbon precipitation calculation method for an HCO system provided by an embodiment of the present invention is shown;

[0050] Figure 2 A flowchart illustrating another method for calculating carbon precipitation in an HCO system provided by an embodiment of the present invention is shown.

[0051] Figure 3 This diagram illustrates the structure of a carbon precipitation calculation device for an HCO system provided in an embodiment of the present invention.

[0052] Figure 4 This invention provides a schematic diagram of another HCO system carbon precipitation calculation device according to an embodiment of the invention.

[0053] Figure 5 The diagram illustrates the relationship between a temperature point and the equilibrium molar number of each substance in a hydrogen-rich circulating gas system, as provided in an embodiment of the present invention.

[0054] Figure 6 This invention provides a diagram showing the relationship between another temperature point and the equilibrium molar number of each substance in a hydrogen-rich circulating gas system.

[0055] Figure 7 This diagram illustrates the relationship between a temperature point and the equilibrium molar number of each substance in a hydrogen-rich circulating gas system, as provided in another embodiment of the present invention. Detailed Implementation

[0056] The present invention will be described in detail below with reference to the accompanying drawings and embodiments. It should be noted that, unless otherwise specified, the embodiments and features described in the present invention can be combined with each other.

[0057] This embodiment provides a method for calculating carbon precipitation in an HCO3 system, such as... Figure 1 As shown, the method includes:

[0058] 101. Obtain multiple gas-phase conversion reactions and multiple carbon evolution reactions of the HCO system constructed from the hydrogen-rich circulating gas system, and obtain the temperature range and temperature step size to be calculated, wherein the temperature range to be calculated includes the initial temperature point and the final temperature point.

[0059] For this embodiment, the hydrogen-rich cycle gas system includes at least: , , , , and Six gases, among which, Treat it as an inert gas.

[0060] Table 1 shows eight reaction equations during the heating process of the hydrogen-rich cycle gas, namely, multiple gas-phase transformation reactions and multiple carbon evolution reactions in the hydrogen-rich cycle gas system to construct the HCO system:

[0061] Table 1: Eight reaction equations in the heating process of hydrogen-rich circulating gas

[0062]

[0063] Among them, R3, R4, R7, and R8 are carbon deposition reactions, and R1, R2, R5, and R6 are gas-phase transformation reactions.

[0064] To determine the temperature range to be calculated and the temperature step size, for example, if the temperature range is [500K, 1300K], then the initial temperature point is 500K, the final temperature point is 1300K, and the temperature step size is 50K. Therefore, the temperature point sequence is... (Initial temperature point) , ... (Final temperature points), corresponding to: 500K, 550K, 600K, 650K, 700K...1300K.

[0065] 102. Calculate the evaluation function value for each carbon evolution reaction based on the initial temperature point, pressure, and the initial molar number of each gas in the hydrogen-rich circulating gas system.

[0066] For this embodiment, the pressure and the initial molar number of each gas in the hydrogen-rich cycle gas system are obtained: , , , , , .

[0067] Existing technologies can only pre-set reaction paths. When there are many reactions in the HCO system and there are coupling relationships between the reactions, the selection of reaction paths is subjective. However, in this embodiment, all carbon evolution reactions are uniformly quantitatively evaluated through an evaluation function, which realizes the automatic identification and objective determination of reaction paths without the need for manual subjective pre-setting of reaction paths.

[0068] 103. Determine whether the HCO system has entered the carbon precipitation mode based on the evaluation function value. If so, determine the main carbon precipitation reaction based on the evaluation function value, and determine the independent reaction group corresponding to the carbon precipitation mode based on the main carbon precipitation reaction and the gas phase conversion reaction. If not, determine the independent reaction group corresponding to the non-carbon precipitation mode based on the gas phase conversion reaction.

[0069] In this embodiment, if at least one evaluation function value is less than 0, the HCO system enters the carbon precipitation mode, and the independent reaction group corresponding to the carbon precipitation mode is determined. If all evaluation function values ​​are greater than or equal to 0, the HCO system does not enter the carbon precipitation mode, and the independent reaction group corresponding to the no carbon precipitation mode is determined.

[0070] In this independent reaction group, each pair of independent reactions is linearly independent. While ensuring element conservation and linear independence, the independent reaction group effectively reduces the degree of freedom of the HCO system, providing a stable low-dimensional structure for subsequent calculations and greatly reducing the computational load.

[0071] 104. Calculate the reaction amount of each independent reaction in the independent reaction group, and calculate the pre-equilibrium molar number of each substance at the initial temperature point based on the reaction amount and the initial molar number, wherein the substance includes the gas and solid carbon.

[0072] 105. Based on the temperature step, using the Gibbs free energy minimization method, the equilibrium mole count of each substance at the previous temperature point is used as the initial value of the corresponding substance at the current temperature point. The equilibrium mole count of each substance at the current temperature point is calculated until the current temperature point is the final temperature point. If the current temperature point is the initial temperature point, the pre-equilibrium mole count of each substance at the initial temperature point is used as the initial value of the corresponding substance at the current temperature point.

[0073] For steps 104 and 105 of the embodiment, the Gibbs free energy minimization method is solved iteratively. Therefore, a stable and reliable iteration starting point is required; otherwise, convergence difficulties or getting trapped in local optima may easily occur. The pre-equilibrium moles of each substance at the calculated initial temperature point serve as a stable and reliable iteration starting point. Based on the temperature step size, the iteration proceeds sequentially according to the temperature point sequence. (Initial temperature point) , ... (Final temperature point) will The pre-equilibrium molar number of each substance is used as The initial value of the second molar number of the corresponding substance to be calculated is given below. Based on this initial value, the solution is obtained. The value of the second molar number to be calculated for the corresponding substance is... The equilibrium molar number of the corresponding substance will be The equilibrium molar number of the corresponding substance is used as The initial value of the second molar number of the corresponding substance to be calculated is given below. Based on this initial value, the solution is obtained. The value of the second molar number to be calculated for the corresponding substance is... The equilibrium molar number of the corresponding substance is given below. Similarly, the equilibrium molar number of the substance is given below. The equilibrium molar number of the corresponding substance is used as The initial value of the second molar number of the corresponding substance to be calculated is given below. Based on this initial value, the solution is obtained. The value of the second molar number to be calculated for the corresponding substance is... The equilibrium molar number of the corresponding substance is calculated until the solution is obtained. The value of the second molar number to be calculated for the corresponding substance is... The equilibrium molar number of the corresponding substance.

[0074] In summary, the existing equilibrium constant method has the following drawbacks: it requires prior assumptions about reaction paths and independent reaction groups; when there are many possible reactions in the system and coupling relationships exist between reactions, the selection of reaction paths becomes subjective; and when there are many types of gaseous reactions, it is difficult to establish an effective computational model. The existing Gibbs free energy minimization method has the following drawbacks: under conditions of multiple reaction coupling and multiple constraints, it usually requires numerical optimization algorithms for solution. Optimization algorithms are sensitive to initial values ​​and require stable and reliable initial values; otherwise, convergence difficulties or getting trapped in local optima are likely. Furthermore, in carbon evolution problems, it is difficult to distinguish the dominance of different carbon evolution reactions, and there is a lack of clear physical criteria. Especially in highly reducing HCO systems with multiple reactions, such as hydrogen-rich cycle gases, it is difficult to ensure computational stability while simultaneously considering physical rationality and engineering applicability.

[0075] The present invention: (1) introduces an evaluation function based on the degree of deviation of reaction equilibrium without pre-setting the reaction path. By considering both the equilibrium constant and the reaction quotient, it automatically identifies the main carbon evolution reaction under the current working condition, avoiding the subjectivity and applicability limitations caused by manually selecting the reaction path. (2) Based on the identified main carbon evolution reaction, it dynamically selects independent reactions that are linearly independent of it, and unifies the system's degrees of freedom into three independent reactions, thereby structurally reducing the computational complexity of multi-reaction coupled systems. (3) It solves the selected independent reaction group to obtain the reaction amount of each independent reaction, and calculates the pre-equilibrium mole number of each substance accordingly. This is used as the Gibbs free energy minimization method and as the input for the iteration starting point, thereby significantly improving the stability and convergence of the global minimization calculation. (4) In the Gibbs free energy minimization calculation process, a continuous initial value strategy of temperature stepping is introduced, that is, the equilibrium mole number of the previous temperature point is used as the initial value of the current temperature point to ensure the continuity and physical consistency of the thermodynamic state in the temperature dimension.

[0076] This invention provides a method and apparatus for calculating carbon evolution in an HCO3 system. Through this technical solution, an evaluation function is used to uniformly quantify and evaluate all carbon evolution reactions, achieving automatic identification and objective determination of reaction paths without the need for manual, subjective pre-setting of reaction paths. Each pair of independent reactions in the independent reaction group is linearly independent. While ensuring element conservation and linear independence, the independent reaction group effectively reduces the degrees of freedom of the HCO3 system, providing a stable low-dimensional structure for subsequent calculations and significantly reducing the computational load. The pre-equilibrium molar number of each substance at the calculated initial temperature point serves as a stable and reliable starting point for iteration, avoiding convergence difficulties or getting trapped in local optima.

[0077] Furthermore, as a refinement and extension of the specific implementation methods described above, and to fully illustrate the specific implementation process in this embodiment, another method for calculating carbon precipitation in an HCO system is provided, such as... Figure 2 As shown, the method includes:

[0078] 201. Obtain multiple gas-phase conversion reactions and multiple carbon evolution reactions of the HCO system constructed from the hydrogen-rich circulating gas system, and obtain the temperature range and temperature step size to be calculated, wherein the temperature range to be calculated includes the initial temperature point and the final temperature point.

[0079] The specific implementation method is the same as step 101 in the embodiment, and will not be repeated here.

[0080] 202. Calculate the first equilibrium constant for each of the carbon evolution reactions based on the initial temperature point.

[0081] For this embodiment, the first equilibrium constant of the carbon evolution reaction r is... :

[0082]

[0083] in, This represents the standard Gibbs free energy change of the carbon evolution reaction r. This represents the standard state, which is one atmosphere. Represents the gas constant. This indicates the initial temperature point.

[0084] For example, when r is R3, the product is The stoichiometric coefficient of the product is 1, and the product is... The stoichiometric coefficient of the product is 1, and the reactants are... The stoichiometric coefficient of the reactant is 2, therefore: the standard Gibbs free energy change of the carbon evolution reaction R3 = Standard Gibbs free energy (known) stoichiometric coefficient + Standard Gibbs free energy (known) stoichiometric coefficients - Standard Gibbs free energy (known) stoichiometric coefficients.

[0085] 203. Calculate the reaction quotient for each of the carbon evolution reactions based on the pressure and the initial molar number of each gas in the hydrogen-rich circulating gas system.

[0086] In this embodiment, the reaction quotient of the carbon evolution reaction r is... :

[0087]

[0088] in, This represents the stoichiometric coefficient of one product (excluding solid carbon) in the carbon evolution reaction r. This represents the stoichiometric coefficient of one reactant (excluding solid carbon) in the carbon evolution reaction r. Indicating carbon evolution reaction r The initial molar number of the corresponding product (excluding solid carbon), Indicating carbon evolution reaction r The initial molar number of the corresponding reactants (excluding solid carbon). This represents the stoichiometric coefficients of all products (excluding solid carbon) in the carbon evolution reaction r, minus the stoichiometric coefficients of all reactants (excluding solid carbon). This indicates the pressure being acquired (which is a known value). This represents the sum of the initial molar numbers of all gases in the hydrogen-rich cycle gas system. It should be noted that the reaction quotient in this model essentially calculates the physical driving force, rather than the quotient after the reaction in the standard sense.

[0089] For example, when r is R3, the product is The stoichiometric coefficient of the product is 1, and the reactants are... The stoichiometric coefficient of the reactants is 2. It should be noted that although the products also include solid carbon, the solid carbon is not included in the reaction quotient calculation; therefore:

[0090] =

[0091] =

[0092] = ( (stoichiometric coefficients) Stoichiometric coefficient = -1

[0093] = + + + + +

[0094] Thus, the reaction quotient of carbon evolution reaction R3 can be calculated. .

[0095] 204. For any of the carbon evolution reactions, calculate the logarithm of the reaction quotient to obtain a first logarithmic value, calculate the logarithm of the first equilibrium constant to obtain a second logarithmic value, and calculate the first logarithmic value minus the second logarithmic value to obtain the evaluation function value of the carbon evolution reaction.

[0096] In this embodiment, to objectively determine the reaction pathway, the evaluation function value of the carbon evolution reaction r is calculated:

[0097] =ln -ln

[0098] Where r represents the carbon deposition reaction, and r is: R3, R4, R7, R8. The reaction quotient r represents the carbon evolution reaction. This represents the first equilibrium constant for the carbon evolution reaction r. The evaluation function value of the carbon evolution reaction r is represented.

[0099] The evaluation function value objectively reflects the thermodynamic driving force of each carbon evolution reaction at the initial temperature and pressure (the absolute value of the thermodynamic driving force indicates the degree to which the carbon evolution reaction deviates from equilibrium, the sign of the thermodynamic driving force indicates the direction, and an evaluation function value less than 0 indicates that there is a thermodynamic driving force propelling the reaction in the forward direction). Specifically, <0 indicates that the carbon evolution reaction r, at the initial temperature and pressure, has a thermodynamic driving force propelling it towards the forward reaction, meaning the HCO system enters the carbon evolution mode. The smaller the value, the stronger the thermodynamic driving force that propels the reaction in the forward direction. The carbon evolution reaction with the strongest thermodynamic driving force in the forward direction is identified as the main carbon evolution reaction.

[0100] 205. Determine whether the HCO system has entered the carbon precipitation mode based on the evaluation function value. If so, determine the main carbon precipitation reaction based on the evaluation function value, and determine the independent reaction group corresponding to the carbon precipitation mode based on the main carbon precipitation reaction and the gas phase conversion reaction. If not, determine the independent reaction group corresponding to the absence of carbon precipitation mode based on the gas phase conversion reaction.

[0101] In this embodiment, determining whether the HCO system has entered the carbon precipitation mode based on the evaluation function value, and if so, determining the main carbon precipitation reaction based on the evaluation function value, and determining the independent reaction group corresponding to the carbon precipitation mode based on the main carbon precipitation reaction and the gas-phase conversion reaction, includes: if at least one of the evaluation function values ​​is less than 0, the HCO system enters the carbon precipitation mode, and the carbon precipitation reaction with the smallest evaluation function value is determined as the main carbon precipitation reaction; based on the constraint that there is no linear independence between any two independent reactions in the independent reaction group, the main carbon precipitation reaction is taken as an independent reaction in the independent reaction group corresponding to the carbon precipitation mode, and a first target gas-phase conversion reaction corresponding to the main carbon precipitation reaction is determined from the gas-phase conversion reaction; the main carbon precipitation reaction and all the first target gas-phase conversion reactions are taken as independent reactions to form the independent reaction group corresponding to the carbon precipitation mode.

[0102] In this embodiment, if not, then determining the independent reaction group corresponding to the carbon-free mode based on the gas-phase conversion reaction includes: if all the evaluation function values ​​are greater than or equal to 0, then the HCO system has not entered the carbon-free mode; based on the constraint that there is no linearity between every two independent reactions in the independent reaction group, determining the second target gas-phase conversion reaction from the gas-phase conversion reaction, and treating all the second target gas-phase conversion reactions as independent reactions to form the independent reaction group corresponding to the carbon-free mode.

[0103] Regardless of whether carbon precipitation occurs or not, the types of chemical elements in the HCO system remain unchanged. Therefore, according to the phase rule, the number of independent reactions in the HCO system is the same, which is 3. That is, both the independent reaction groups corresponding to the carbon precipitation mode and the independent reaction groups corresponding to the non-carbon precipitation mode include 3 independent reactions.

[0104] In the carbon evolution mode, the independent reaction group includes one main carbon evolution reaction; in the non-carbon evolution mode, the independent reaction group does not include a carbon evolution reaction.

[0105] Under the carbon precipitation mode, the primary target gas-phase conversion reactions are identified as R1 and R2. The independent reaction groups corresponding to the carbon precipitation mode are R1, R2, and the main carbon precipitation reaction. Specifically, if the main carbon precipitation reaction is R3, then the independent reaction groups corresponding to the carbon precipitation mode are R1, R2, and R3; if the main carbon precipitation reaction is R4, then the independent reaction groups corresponding to the carbon precipitation mode are R1, R2, and R4; if the main carbon precipitation reaction is R7, then the independent reaction groups corresponding to the carbon precipitation mode are R1, R2, and R7; and if the main carbon precipitation reaction is R8, then the independent reaction groups corresponding to the carbon precipitation mode are R1, R2, and R8.

[0106] In the carbon-free mode, R1, R2, and R6 in the gas-phase conversion reaction are linearly independent. Therefore, R1, R2, and R6 are the second target gas-phase conversion reactions, forming an independent reaction group corresponding to the carbon-free mode.

[0107] Independent reaction groups, while ensuring element conservation and linear independence, effectively reduce the degrees of freedom of the HCO system, providing a stable low-dimensional structure for subsequent calculations and greatly reducing the computational burden.

[0108] 206. Calculate the reaction amount of each independent reaction in the independent reaction group, and calculate the pre-equilibrium molar number of each substance at the initial temperature point based on the reaction amount and the initial molar number, wherein the substance includes the gas and solid carbon.

[0109] In this embodiment, calculating the reaction amount of each independent reaction in the independent reaction group includes: setting a corresponding reaction amount to be calculated for each independent reaction in the independent reaction group; for each gas, determining its first mole number to be calculated based on its initial mole number, the stoichiometric coefficient of the independent reaction in which it belongs, and the reaction amount to be calculated for the independent reaction in which it belongs; determining the reaction quotient to be calculated for each independent reaction based on the pressure and the first mole number to be calculated; calculating the second equilibrium constant for each independent reaction based on the initial temperature point; for any independent reaction, determining a sub-objective function based on the reaction quotient to be calculated and the second equilibrium constant; adding all the sub-objective functions to obtain the objective function; and calculating the reaction amount of each independent reaction when the objective function is minimized, wherein the reaction amount is the value of the reaction amount to be calculated.

[0110] In this context, the independent reactions in the independent reaction group are denoted as i, where i = 1, 2, or 3, and the reactants to be calculated for independent reaction i are defined. .

[0111] For each of the gases, the first mole number to be calculated is determined based on its initial molar number, the stoichiometric coefficient of the independent reaction in which it is located, and the amount of gas to be reacted in the independent reaction. Specifically: for any gas, if it is a product in an independent reaction, the initial molar number is increased by multiplying the amount of gas to be reacted in that independent reaction by the stoichiometric coefficient of that gas in that independent reaction; if it is a reactant in an independent reaction, the initial molar number is decreased by multiplying the amount of gas to be reacted in that independent reaction by the stoichiometric coefficient of that gas in that independent reaction, thus obtaining the first mole number to be calculated. It should be noted that the first mole number to be calculated is unknown and is expressed by the amount of gas to be reacted.

[0112] For example, if the three independent reactions in an independent reaction group are R1, R2, and R3, then for In independent reaction R1, [the gas] is a reactant; in independent reaction R1, [the gas] is a reactant. The stoichiometric coefficient is 1. In the independent reaction R2, it is a product. In this independent reaction R2, this gas... The stoichiometric coefficient of the gas is 1. In the independent reaction R3, the gas is a reactant. The stoichiometric coefficient is 2.

[0113] The amount of reaction to be calculated for independent reaction i=1 (R1) The amount of reaction to be calculated for independent reaction i=2 (R2) The amount of reaction to be calculated for independent reaction i=3 (R3) .

[0114] for The first number of moles to be calculated = - 1+ 1- 2. Similarly, the first mole number to be calculated for each gas is obtained.

[0115] To determine the calculated reaction quotient for each independent reaction based on the pressure and the first molar number to be calculated, specifically: the sum of the first molar numbers to be calculated for all gases in the hydrogen-rich cycle gas system is used... This indicates the reaction quotient to be calculated for independent reaction i. for:

[0116]

[0117] in, This represents the stoichiometric coefficient of a single product (excluding solid carbon) in independent reaction i. This represents the stoichiometric coefficient of a single reactant (excluding solid carbon) in independent reaction i. Indicating independent reaction i The first molar number of the corresponding product (excluding solid carbon) to be calculated. Indicating independent reaction i The first molar number to be calculated for the corresponding reactants (excluding solid carbon). This represents the stoichiometric coefficients of all products (excluding solid carbon) in independent reaction i, minus the stoichiometric coefficients of all reactants (excluding solid carbon). This indicates the pressure to acquire. This represents the sum of the first molar number to be calculated for all gases in the hydrogen-rich cycle gas system.

[0118] The second equilibrium constant of independent reaction i :

[0119]

[0120] in, This represents the standard Gibbs free energy change of independent reaction i. This represents the standard state, which is one atmosphere. Represents the gas constant. This indicates the initial temperature point.

[0121] It should be noted that if an independent reaction is carbon evolution reaction R3, then the second equilibrium constant of that independent reaction is equal to the first equilibrium constant of carbon evolution reaction R3; if an independent reaction is carbon evolution reaction R4, then the second equilibrium constant of that independent reaction is equal to the first equilibrium constant of carbon evolution reaction R4; if an independent reaction is carbon evolution reaction R7, then the second equilibrium constant of that independent reaction is equal to the first equilibrium constant of carbon evolution reaction R7; and if an independent reaction is carbon evolution reaction R8, then the second equilibrium constant of that independent reaction is equal to the first equilibrium constant of carbon evolution reaction R8.

[0122] For any of the independent reactions i, according to the reaction quotient to be calculated With the second equilibrium constant Determine the sub-objective function ; Sum all the sub-objective functions to obtain the objective function; Calculate the reaction amount of each independent reaction when the objective function is minimized, wherein the reaction amount is the value of the reaction amount to be calculated, specifically:

[0123] Objective function:

[0124]

[0125] The objective function is the amount of reaction to be calculated. The function is used to calculate the value of the amount of reaction to be calculated for independent reaction i when the objective function is minimized.

[0126] In this embodiment, calculating the pre-equilibrium molar number of each substance at the initial temperature point based on the reaction amount and the initial molar number, wherein the substance includes the gas and solid carbon, includes: for each gas, calculating its molar number based on its initial molar number, the stoichiometric coefficient of the independent reaction in which it belongs, and the reaction amount of the independent reaction in which it belongs, as its pre-equilibrium molar number at the initial temperature point, wherein the molar number is the value of the first molar number to be calculated; if it is an independent reaction group corresponding to a carbon-free mode, then the pre-equilibrium molar number of solid carbon is 0; if it is an independent reaction group corresponding to a carbon-free mode, then the pre-equilibrium molar number of solid carbon is equal to the reaction amount of the carbon-free main reaction, thus obtaining the pre-equilibrium molar number of each substance at the initial temperature point, wherein the substance includes the gas and solid carbon.

[0127] Specifically, after calculating the amount of reaction i for independent reaction, this amount can be substituted into the first mole number to be calculated, thereby obtaining the value of the first mole number to be calculated for each gas, which is then used as the pre-equilibrium mole number for the corresponding gas. , , , , , .

[0128] For example, for The first number of moles to be calculated = - 1+ 1- 2. [The following is a list of steps / methods:] ... , , Substituting the value, we can get... The value of the first mole number to be calculated, i.e. Similarly, the number of moles of each gas can be obtained.

[0129] For solid carbon, the starting value is 0. Therefore, if there is no independent reaction group corresponding to the carbon precipitation mode, the pre-equilibrium moles of solid carbon is 0. If there is an independent reaction group corresponding to the carbon precipitation mode, the pre-equilibrium moles of solid carbon is equal to the amount of the main carbon precipitation reaction.

[0130] Since the pre-equilibrium molar number of each gas and the pre-equilibrium molar number of solid carbon at the initial temperature point were determined, the pre-equilibrium molar number of each substance at the initial temperature point was also determined.

[0131] 207. Based on the temperature step, using the Gibbs free energy minimization method, the equilibrium mole count of each substance at the previous temperature point is used as the initial value of the corresponding substance at the current temperature point. The equilibrium mole count of each substance at the current temperature point is calculated until the current temperature point is the final temperature point. If the current temperature point is the initial temperature point, the pre-equilibrium mole count of each substance at the initial temperature point is used as the initial value of the corresponding substance at the current temperature point.

[0132] In this embodiment, the method based on minimizing Gibbs free energy, using the equilibrium mole count of each substance at the previous temperature point as the initial value of the corresponding substance at the current temperature point, calculates the equilibrium mole count of each substance at the current temperature point, including: for each substance, determining its Gibbs free energy to be calculated based on the second mole count to be calculated set for it; adding the Gibbs free energies to be calculated of all substances to determine the total Gibbs free energy to be calculated of the HCO system; using the equilibrium mole count of each substance at the previous temperature point as the initial value of the second mole count to be calculated of the corresponding substance at the current temperature point, calculating the equilibrium mole count of each substance at the current temperature point when the total Gibbs free energy to be calculated is minimized, wherein the equilibrium mole count is the value of the second mole count to be calculated.

[0133] For each of the aforementioned substances, its Gibbs free energy to be calculated is determined based on the second mole number to be calculated set for it, specifically:

[0134] For each gas, its partial pressure to be calculated is determined based on the second mole number to be calculated set for it. Its Gibbs free energy to be calculated is determined based on its partial pressure to be calculated and its second mole number to be calculated. Specifically, the sum of the equilibrium mole numbers of all gases in the hydrogen-rich cycle gas system at the initial temperature is calculated to obtain... Value:

[0135] + + + + +

[0136] Will Let the second mole number of gas j be the one to be calculated, and let the partial pressure of gas j be equal to... Divide by After the value, multiply by The value of .

[0137] The activity of gas j is obtained by dividing the partial pressure to be calculated of gas j by the standard atmospheric pressure. Based on the current temperature point and the activity of gas j Standard Gibbs free energy of gas j Calculate the second mole number of gas j and the Gibbs free energy of gas j. .

[0138] For solid carbon: Set as the second mole number of solid carbon to be calculated, multiplied by the standard Gibbs free energy of solid carbon. The Gibbs free energy to be calculated is obtained. ,in, This represents the standard state, which is one atmosphere.

[0139] The formula for calculating the equilibrium molar number of each substance at the current temperature point when the total Gibbs free energy to be calculated is minimized is as follows:

[0140]

[0141] Where j represents the gas number in the hydrogen-rich cycle gas system, for example, j=1 indicates j=2 means j=3 means j=4 means j=5 means j=2 means M=6 The second molar number of gas j to be calculated. This is the current temperature point. Values ​​from Starting from (initial temperature point) until... , It is the gas constant. It is the standard Gibbs free energy of gas j. This is the activity of gas j, which is equal to the partial pressure of gas j to be calculated divided by the standard atmospheric pressure. The Gibbs free energy to be calculated for gas j is... The total Gibbs free energy to be calculated for gas j is... This is the second mole number of solid carbon to be calculated. It is the standard Gibbs free energy of solid carbon. The Gibbs free energy to be calculated for solid carbon. This represents the standard state, which is one atmosphere.

[0142] Since the Gibbs free energy minimization method is an optimization algorithm, the second molar number of gas j and the second molar number of solid carbon are unknown at the current temperature point in the total Gibbs free energy to be calculated. When calculating the second molar number of gas j and the second molar number of solid carbon at the current temperature point, initial values ​​for these values ​​are needed. Because step 206 of the embodiment has satisfied the thermodynamic constraints and element conservation constraints of the HCO system, and is close to the actual thermodynamic equilibrium state, a stable and reliable iteration starting point has been determined. Therefore, according to the temperature step size, the iteration proceeds sequentially according to the temperature point sequence. (Initial temperature point) , ... (Final temperature point) will The pre-equilibrium molar number of each substance is used as The initial value of the second molar number of the corresponding substance to be calculated is given below. Based on this initial value, the solution is obtained. The value of the second molar number to be calculated for the corresponding substance is... The equilibrium molar number of the corresponding substance will be The equilibrium molar number of the corresponding substance is used as The initial value of the second molar number of the corresponding substance to be calculated is given below. Based on this initial value, the solution is obtained. The value of the second molar number to be calculated for the corresponding substance is... The equilibrium molar number of the corresponding substance is given below. Similarly, the equilibrium molar number of the substance is given below. The equilibrium molar number of the corresponding substance is used as The initial value of the second molar number of the corresponding substance to be calculated is given below. Based on this initial value, the solution is obtained. The value of the second molar number to be calculated for the corresponding substance is... The equilibrium molar number of the corresponding substance is calculated until the solution is obtained. The value of the second molar number to be calculated for the corresponding substance is... The equilibrium molar number of the corresponding substance.

[0143] It significantly reduces the sensitivity of the optimization algorithm to the initial value, avoids convergence difficulties and local optima, and improves the stability and reliability of the calculation.

[0144] The equilibrium molar number of each substance at the final temperature point is obtained as follows:

[0145] , , , , , ,

[0146] It should be noted that matter includes gases and solid carbon. There are six types of gases, therefore, there are seven types of matter.

[0147] Example 1:

[0148] Thermodynamic analysis of coke oven gas changes with temperature under pulverized coke oven gas conditions. The initial coke oven gas composition (i.e., the initial molar number of each gas in the hydrogen-rich circulating gas system) is shown in Table 2. The calculation conditions are: the temperature range to be calculated is [500K, 1300K], the temperature step is 50K, and the pressure is 1 atm.

[0149] Table 2: Initial coke oven gas composition

[0150]

[0151] Through steps 201-207 of the embodiment, such as Figure 5 As shown, the relationship between temperature points and the equilibrium molar numbers of each substance in the hydrogen-rich cycle gas system is obtained. The vertical axis represents the equilibrium molar number, and the horizontal axis represents the temperature point.

[0152] Example 2:

[0153] Thermodynamic analysis of blast furnace gas changes with temperature under conditions of injected decarburized blast furnace gas. The initial composition of the decarburized blast furnace gas (i.e., the initial molar number of each gas in the hydrogen-rich circulating gas system) is shown in Table 3. The calculation conditions are: the temperature range to be calculated is [500K, 1300K], the temperature step is 50K, and the pressure is 1 atm.

[0154] Table 3: Composition of Blast Furnace Gas After Initial Decarburization

[0155]

[0156] Through steps 201-207 of the embodiment, such as Figure 6 As shown, the relationship between temperature points and the equilibrium molar numbers of each substance in the hydrogen-rich cycle gas system is obtained. The vertical axis represents the equilibrium molar number, and the horizontal axis represents the temperature point.

[0157] Example 3:

[0158] Thermodynamic analysis of gas changes with temperature under mixed injection conditions of decarburized blast furnace gas and coke oven gas. The initial gas composition of the mixture was obtained according to a ratio of 4:1 for decarburized blast furnace gas and coke oven gas, as shown in Table 4. The calculation conditions were: a temperature range of [700K, 1400K], a temperature step of 100K, and a pressure of 10 atm.

[0159] Table 4: Initial gas composition of the mixture of decarburized blast furnace gas and coke oven gas

[0160]

[0161] Through steps 201-207 of the embodiment, such as Figure 7 As shown, the relationship between temperature points and the equilibrium molar numbers of each substance in the hydrogen-rich cycle gas system is obtained. The vertical axis represents the equilibrium molar number, and the horizontal axis represents the temperature point.

[0162] Calculation results from different examples show that the method of this invention can stably obtain a reasonable equilibrium molar number under different initial molar numbers, and can automatically switch the dominant reaction path and independent reaction group structure according to changes in gas composition. This avoids the problem of traditional Gibbs free energy minimization methods being sensitive to initial values ​​and prone to getting trapped in local optima in multi-reaction coupled systems. Therefore, this invention demonstrates good adaptability and engineering application value for different HCO system gas compositions.

[0163] In summary, the beneficial effects of this invention are as follows:

[0164] (1) Automatic identification of carbon deposition reaction pathways is realized, avoiding the subjectivity and applicability limitations caused by preset reaction pathways.

[0165] This invention constructs a reaction evaluation function based on the reaction equilibrium constant and the reaction quotient. Under given temperature, pressure, and gas composition (initial molar number), it quantitatively compares the thermodynamic driving force and the degree of deviation from equilibrium for each potential carbon evolution reaction. Since this evaluation function simultaneously reflects the thermodynamic feasibility of the reaction (first equilibrium constant) and the feasibility of material conditions (reaction quotient), this invention can automatically identify the most advantageous main carbon evolution reaction under current operating conditions without pre-setting the reaction path. This avoids the problem of manually selecting the reaction path required by the traditional equilibrium constant method, allowing the calculation process to dynamically adjust the reaction path according to changes in temperature and gas composition, significantly improving the model's adaptability to complex operating conditions and its physical consistency.

[0166] (2) By dynamically constructing independent reaction groups, the system's degrees of freedom are effectively reduced, and the computational stability of multi-reaction systems is improved.

[0167] This invention, after identifying the main carbon evolution reaction, does not solve all reactions simultaneously. Instead, based on the principles of element conservation and reaction linearity independence, it dynamically selects an independent reaction group containing three independent reactions, using this group as the constraint basis for subsequent calculations. This technique transforms a high-dimensional, multi-reaction coupled problem into a low-dimensional, controlled independent reaction problem, structurally reducing the degrees of freedom and the number of variables. Therefore, without sacrificing the thermodynamic integrity of the system, this invention effectively reduces computational complexity and significantly improves the problem of divergence and convergence in numerical solutions for multi-reaction coupled systems. It is particularly suitable for HCO systems with highly coupled reactions, such as hydrogen-rich cycle gases.

[0168] (3) The equilibrium constant method is used to generate reasonable initial values, which significantly improves the convergence and reliability of the Gibbs free energy minimization method.

[0169] To address the problem that traditional Gibbs free energy minimization optimization methods are highly sensitive to initial values ​​in complex systems, this invention first employs the equilibrium constant method to solve for the reduced-dimensional independent reaction group, obtaining the reaction amounts of each independent reaction, and then calculating the pre-equilibrium molar numbers of each gas and solid carbon. Since this pre-equilibrium state already satisfies the thermodynamic constraints of the main reactions, its composition closely approximates the actual equilibrium state; therefore, it is used as the starting point input for the Gibbs free energy minimization calculation. Through these techniques, this application effectively avoids the instability caused by random or empirical initial values, significantly reduces the risk of the optimization algorithm getting trapped in local optima or failing to converge, and improves the success rate and computational efficiency of global minimization calculations.

[0170] (4) Introduce a continuous initial temperature value strategy to ensure the continuity and physical consistency of thermodynamic calculation results.

[0171] When analyzing carbon deposition behavior under multiple temperature conditions, this invention uses the equilibrium mole number at the initial temperature point as the initial value for the Gibbs free energy minimization method at the next temperature point after completing the calculation at the initial temperature point. Since the thermodynamic state between adjacent temperature points exhibits continuous change, this technique fully utilizes the physical continuity of the system, effectively reducing numerical fluctuations caused by temperature jumps. Therefore, in the scanning calculations within the temperature range to be calculated, this invention can obtain smooth, continuous equilibrium results with clear physical meaning, avoiding non-physical abrupt changes or numerical oscillations common in existing technologies.

[0172] (5) Improved the accuracy of carbon precipitation calculation, providing a reliable thermodynamic basis for process control.

[0173] Through the synergistic effect of the aforementioned multiple technical means, this invention can not only determine whether carbon deposition has occurred, but also stably and accurately calculate the amount of carbon deposition and the equilibrium distribution of each gas component under different operating conditions. Because the model simultaneously considers the reaction thermodynamic driving force, material conditions, and global free energy constraints, its calculation results maintain good consistency even under complex operating conditions, providing a reliable thermodynamic criterion for optimizing the carbon deposition prevention process during the heating, transportation, and injection of hydrogen-rich circulating gas.

[0174] (6) The model has a clear structure, strong scalability, and good prospects for engineering applications.

[0175] The coupled thermodynamic calculation method proposed in this invention adopts a modular structure, with clear logic and well-defined boundaries for each calculation step. It can be extended to complex systems containing more gas components or reactions as needed. Therefore, this technical solution is not only applicable to blast furnace hydrogen-rich circulating gas systems, but can also be extended to other metallurgical gas heating, reforming, and carbon-containing gas reaction processes, demonstrating good engineering applicability and promotional value.

[0176] This invention provides a method and apparatus for calculating carbon evolution in an HCO3 system. Through this technical solution, an evaluation function is used to uniformly quantify and evaluate all carbon evolution reactions, achieving automatic identification and objective determination of reaction paths without the need for manual, subjective pre-setting of reaction paths. Each pair of independent reactions in the independent reaction group is linearly independent. While ensuring element conservation and linear independence, the independent reaction group effectively reduces the degrees of freedom of the HCO3 system, providing a stable low-dimensional structure for subsequent calculations and significantly reducing the computational load. The pre-equilibrium molar number of each substance at the calculated initial temperature point serves as a stable and reliable starting point for iteration, avoiding convergence difficulties or getting trapped in local optima.

[0177] Furthermore, as Figure 1 and Figure 2 The specific implementation of the method shown in this invention provides a carbon precipitation calculation device for an HCO system, such as... Figure 3 As shown, the device includes: an acquisition module 31, a first calculation module 32, a determination module 33, a second calculation module 34, and a third calculation module 35;

[0178] The acquisition module 31 is used to acquire multiple gas-phase conversion reactions and multiple carbon evolution reactions of the HCO system constructed by the hydrogen-rich cycle gas system, and to acquire the temperature range to be calculated and the temperature step size, wherein the temperature range to be calculated includes the initial temperature point and the final temperature point.

[0179] The first calculation module 32 is used to calculate the evaluation function value of each carbon evolution reaction based on the initial temperature point, pressure and the initial molar number of each gas in the hydrogen-rich circulating gas system.

[0180] The determination module 33 is used to determine whether the HCO system has entered the carbon precipitation mode based on the evaluation function value. If so, the main carbon precipitation reaction is determined based on the evaluation function value, and the independent reaction group corresponding to the carbon precipitation mode is determined based on the main carbon precipitation reaction and the gas phase conversion reaction. If not, the independent reaction group corresponding to the no carbon precipitation mode is determined based on the gas phase conversion reaction.

[0181] The second calculation module 34 is used to calculate the reaction amount of each independent reaction in the independent reaction group, and to calculate the pre-equilibrium moles of each substance at the initial temperature point based on the reaction amount and the initial mole number, wherein the substance includes the gas and solid carbon;

[0182] The third calculation module 35 is used to calculate the equilibrium mole count of each substance at the current temperature point based on the temperature step and the Gibbs free energy minimization method, using the equilibrium mole count of each substance at the previous temperature point as the initial value of the corresponding substance at the current temperature point, until the current temperature point is the final temperature point. If the current temperature point is the initial temperature point, the pre-equilibrium mole count of each substance at the initial temperature point is used as the initial value of the corresponding substance at the current temperature point.

[0183] Accordingly, in order to calculate the evaluation function value of each carbon evolution reaction based on the initial temperature point, pressure, and the initial molar number of each gas in the hydrogen-rich circulating gas system, the first calculation module 32 is specifically used to calculate the first equilibrium constant of each carbon evolution reaction based on the initial temperature point; calculate the reaction quotient of each carbon evolution reaction based on the pressure and the initial molar number of each gas in the hydrogen-rich circulating gas system; for any carbon evolution reaction, calculate the logarithm of the reaction quotient to obtain the first logarithm value; calculate the logarithm of the first equilibrium constant to obtain the second logarithm value; and calculate the first logarithm value minus the second logarithm value to obtain the evaluation function value of the carbon evolution reaction.

[0184] Accordingly, in order to determine whether the HCO system has entered the carbon precipitation mode based on the evaluation function value, and if so, to determine the main carbon precipitation reaction based on the evaluation function value, and to determine the independent reaction group corresponding to the carbon precipitation mode based on the main carbon precipitation reaction and the gas phase conversion reaction, the determining module 33 is specifically used to determine the main carbon precipitation reaction if at least one of the evaluation function values ​​is less than 0, indicating that the HCO system has entered the carbon precipitation mode; based on the constraint that there is no linear independence between any two independent reactions in the independent reaction group, the main carbon precipitation reaction is taken as an independent reaction in the independent reaction group corresponding to the carbon precipitation mode; from the gas phase conversion reaction, the first target gas phase conversion reaction corresponding to the main carbon precipitation reaction is determined; the main carbon precipitation reaction and all the first target gas phase conversion reactions are taken as independent reactions to form the independent reaction group corresponding to the carbon precipitation mode.

[0185] Accordingly, if not, the independent reaction group corresponding to the carbon-free mode is determined based on the gas-phase conversion reaction. The determining module 33 is specifically used to determine that if all the evaluation function values ​​are greater than or equal to 0, the HCO system has not entered the carbon-free mode; based on the constraint that there is no linearity between every two independent reactions in the independent reaction group, a second target gas-phase conversion reaction is determined from the gas-phase conversion reaction, and all the second target gas-phase conversion reactions are treated as independent reactions to form an independent reaction group corresponding to the carbon-free mode.

[0186] Accordingly, in order to calculate the reaction amount of each independent reaction in the independent reaction group, the second calculation module 34 includes: a first calculation unit 341 and a second calculation unit 342;

[0187] The first calculation unit 341 is specifically used to set a corresponding reaction quantity to be calculated for each independent reaction in the independent reaction group; for each gas, the first mole number to be calculated is determined according to its initial mole number, the stoichiometric coefficient of the independent reaction in which it belongs and the reaction quantity to be calculated of the independent reaction in which it belongs;

[0188] The second calculation unit 342 is specifically used to determine the reaction quotient to be calculated for each of the independent reactions based on the pressure and the first molar number to be calculated; calculate the second equilibrium constant for each of the independent reactions based on the initial temperature point; determine a sub-objective function for any independent reaction based on the reaction quotient to be calculated and the second equilibrium constant; add all the sub-objective functions to obtain the objective function; and calculate the reaction amount of each of the independent reactions when the objective function is minimized, wherein the reaction amount is the value of the reaction amount to be calculated.

[0189] Accordingly, in order to calculate the pre-equilibrium molar number of each substance at the initial temperature point based on the reaction amount and the initial molar number, wherein the substances include the gas and solid carbon, the second calculation module 34 is specifically used to calculate the molar number of each gas based on its initial molar number, the stoichiometric coefficient of the independent reaction in which it belongs, and the reaction amount of the independent reaction in which it belongs, as the pre-equilibrium molar number at the initial temperature point, wherein the molar number is the value of the first molar number to be calculated; if it is an independent reaction group corresponding to a carbon-free mode, then the pre-equilibrium molar number of solid carbon is 0; if it is an independent reaction group corresponding to a carbon-free mode, then the pre-equilibrium molar number of solid carbon is equal to the reaction amount of the carbon-free main reaction, thereby obtaining the pre-equilibrium molar number of each substance at the initial temperature point, wherein the substances include the gas and solid carbon.

[0190] Accordingly, in order to use the minimum Gibbs free energy method, the equilibrium mole count of each substance at the previous temperature point is used as the initial value of the corresponding substance at the current temperature point to calculate the equilibrium mole count of each substance at the current temperature point. The third calculation module 35 is specifically used to determine the Gibbs free energy to be calculated for each substance based on the second mole count to be calculated set for it; to add the Gibbs free energies to be calculated for all substances to determine the total Gibbs free energy to be calculated for the HCO system; and to use the equilibrium mole count of each substance at the previous temperature point as the initial value of the second mole count to be calculated for the corresponding substance at the current temperature point to calculate the equilibrium mole count of each substance at the current temperature point when the total Gibbs free energy to be calculated is minimized, wherein the equilibrium mole count is the value of the second mole count to be calculated.

[0191] It should be noted that other corresponding descriptions of the functional units involved in the HCO system carbon precipitation calculation device provided in this embodiment can be found in [reference needed]. Figures 1 to 2 The corresponding description will not be repeated here.

[0192] Based on the above, Figures 1 to 2 Accordingly, this embodiment also provides a storage medium, which may be volatile or non-volatile, storing a computer program that, when executed by a processor, implements the above-described method. Figures 1 to 2 This illustrates a method for calculating carbon precipitation in an HCO system.

[0193] Based on this understanding, the technical solution of the present invention can be embodied in the form of a software product, which can be stored in a non-volatile storage medium (such as a CD-ROM, USB flash drive, portable hard drive, etc.) and includes several instructions to cause a computer device (such as a personal computer, server, or network device, etc.) to execute the methods of various implementation scenarios of the present invention.

[0194] Based on the above, Figures 1 to 2 The method shown and Figure 3 , Figure 4 To achieve the above objectives, the present application also provides a computer device, specifically a personal computer, server, network device, etc., as shown in the illustrated embodiment. This computer device includes a storage medium and a processor; the storage medium stores a computer program; the processor executes the computer program to achieve the above-described objectives. Figure 1 and Figure 2 This illustrates a method for calculating carbon precipitation in an HCO system.

[0195] Optionally, the computer device may also include a user interface, a network interface, a camera, radio frequency (RF) circuitry, sensors, audio circuitry, a Wi-Fi module, etc. The user interface may include a display screen, input units such as a keyboard, etc., and optional user interfaces may also include USB interfaces, card reader interfaces, etc. The network interface may optionally include standard wired interfaces, wireless interfaces (such as Wi-Fi interfaces), etc.

[0196] Those skilled in the art will understand that the computer device structure provided in this embodiment does not constitute a limitation on the physical device, and may include more or fewer components, or combine certain components, or have different component arrangements.

[0197] The storage medium may also include an operating system and a network communication module. The operating system is a program that manages the hardware and software resources of the aforementioned computer device, supporting the operation of information processing programs and other software and / or programs. The network communication module is used to enable communication between the various components within the non-volatile storage medium, as well as communication with other hardware and software in the information processing entity device.

[0198] Through the above description of the embodiments, those skilled in the art can clearly understand that the present invention can be implemented by means of software plus necessary general-purpose hardware platform, or it can be implemented by hardware.

[0199] This invention provides a method and apparatus for calculating carbon evolution in an HCO system. Through this invention's technical solution, all carbon evolution reactions are uniformly and quantitatively evaluated using an evaluation function, achieving automatic identification and objective determination of reaction paths without the need for manual, subjective pre-setting of reaction paths. Each pair of independent reactions in the independent reaction group is linearly independent. While ensuring element conservation and linear independence, the independent reaction group effectively reduces the degrees of freedom of the HCO system, providing a stable low-dimensional structure for subsequent calculations and significantly reducing the computational load. The pre-equilibrium molar number of each gas at the calculated initial temperature point serves as a stable and reliable starting point for iteration, avoiding convergence difficulties or getting trapped in local optima.

[0200] Those skilled in the art will understand that the accompanying drawings are merely schematic diagrams of a preferred embodiment, and the modules or processes shown in the drawings are not necessarily essential for implementing the present invention. Those skilled in the art will understand that the modules in the apparatus of the embodiment can be distributed within the apparatus of the embodiment as described, or they can be located in one or more apparatuses different from this embodiment, with corresponding changes. The modules of the above-described embodiment can be combined into one module, or further divided into multiple sub-modules.

[0201] The serial numbers used above are for descriptive purposes only and do not represent the superiority or inferiority of the implementation scenarios. The above disclosures are merely a few specific implementation scenarios of the present invention; however, the present invention is not limited thereto, and any variations conceived by those skilled in the art should fall within the protection scope of the present invention.

Claims

1. A method for calculating carbon precipitation in an H-C-O system, characterized by, The method includes: Multiple gas-phase conversion reactions and multiple carbon evolution reactions of the HCO system constructed from the hydrogen-rich cycle gas system are obtained, and the temperature range and temperature step size to be calculated are obtained, wherein the temperature range to be calculated includes the initial temperature point and the final temperature point. Based on the initial temperature point, pressure, and the initial molar number of each gas in the hydrogen-rich circulating gas system, calculate the evaluation function value for each carbon evolution reaction; The evaluation function value determines whether the HCO system has entered the carbon precipitation mode. If so, the main carbon precipitation reaction is determined based on the evaluation function value, and the independent reaction group corresponding to the carbon precipitation mode is determined based on the main carbon precipitation reaction and the gas phase conversion reaction. If not, the independent reaction group corresponding to the no carbon precipitation mode is determined based on the gas phase conversion reaction. Calculate the reaction amount of each independent reaction in the independent reaction group, and calculate the pre-equilibrium molar number of each substance at the initial temperature point based on the reaction amount and the initial molar number, wherein the substance includes the gas and solid carbon; Based on the temperature step, and using the Gibbs free energy minimization method, the equilibrium mole count of each substance at the previous temperature point is used as the initial value of the corresponding substance at the current temperature point. The equilibrium mole count of each substance at the current temperature point is calculated until the current temperature point is the final temperature point. If the current temperature point is the initial temperature point, the pre-equilibrium mole count of each substance at the initial temperature point is used as the initial value of the corresponding substance at the current temperature point.

2. The method according to claim 1, characterized in that, The calculation of the evaluation function value for each carbon evolution reaction based on the initial temperature point, pressure, and the initial molar number of each gas in the hydrogen-rich circulating gas system includes: Calculate the first equilibrium constant for each of the carbon evolution reactions based on the initial temperature point; Calculate the reaction quotient for each of the carbon evolution reactions based on the pressure and the initial molar number of each gas in the hydrogen-rich cycle gas system; For any of the carbon evolution reactions, calculate the logarithm of the reaction quotient to obtain a first logarithmic value, calculate the logarithm of the first equilibrium constant to obtain a second logarithmic value, and calculate the first logarithmic value minus the second logarithmic value to obtain the evaluation function value of the carbon evolution reaction.

3. The method according to claim 1, characterized in that, The process involves determining whether the HCO system has entered carbon precipitation mode based on the evaluation function value. If so, the main carbon precipitation reaction is determined based on the evaluation function value, and the independent reaction group corresponding to the carbon precipitation mode is determined based on the main carbon precipitation reaction and the gas-phase conversion reaction, including: If at least one of the evaluation function values ​​is less than 0, the HCO system enters the carbon precipitation mode, and the carbon precipitation reaction with the smallest evaluation function value is determined as the main carbon precipitation reaction. Based on the constraint that there is no linearity between any two independent reactions in the independent reaction group, the carbon precipitation main reaction is taken as an independent reaction in the independent reaction group corresponding to the carbon precipitation mode. From the gas phase conversion reaction, the first target gas phase conversion reaction corresponding to the carbon precipitation main reaction is determined. The carbon deposition main reaction and all the first target gas-phase conversion reactions are treated as independent reactions to form an independent reaction group corresponding to the carbon deposition mode.

4. The method according to claim 3, characterized in that, If not, then the independent reaction group corresponding to the carbon-free mode is determined based on the gas-phase conversion reaction, including: If all the evaluation function values ​​are greater than or equal to 0, then the HCO system has not entered the carbon evolution mode; Based on the constraint that there is no linearity between any two independent reactions in the independent reaction group, a second target gas phase conversion reaction is determined from the gas phase conversion reaction. All the second target gas phase conversion reactions are treated as independent reactions to form an independent reaction group corresponding to the carbon-free mode.

5. The method according to claim 4, characterized in that, The calculation of the reaction amount for each independent reaction in the independent reaction group includes: For each independent reaction in the independent reaction group, set a corresponding reaction quantity to be calculated; For each of the gases, the first mole number to be calculated is determined based on its initial mole number, the stoichiometric coefficient of the independent reaction in which it is located, and the amount of reaction to be calculated in the independent reaction in which it is located. Based on the pressure and the first mole number to be calculated, determine the reaction quotient to be calculated for each of the independent reactions; Calculate the second equilibrium constant for each of the independent reactions based on the initial temperature point; For any of the independent reactions, a sub-objective function is determined based on the reaction quotient to be calculated and the second equilibrium constant; Add all the sub-objective functions together to obtain the objective function; Calculate the reaction amount of each of the independent reactions when the objective function is minimized, where the reaction amount is the value of the reaction amount to be calculated.

6. The method according to claim 5, characterized in that, The pre-equilibrium molar number of each substance at the initial temperature point is calculated based on the reaction amount and the initial molar number, wherein the substances include the gas and solid carbon, comprising: For each of the gases, its molar number is calculated based on its initial molar number, the stoichiometric coefficient of the independent reaction in which it is located, and the amount of reaction in the independent reaction in which it is located, and is taken as its pre-equilibrium molar number at the initial temperature point, wherein the molar number is the value of the first molar number to be calculated; If it is an independent reaction group corresponding to a carbon evolution mode, the pre-equilibrium mole number of solid carbon is 0. If it is an independent reaction group corresponding to a carbon evolution mode, the pre-equilibrium mole number of solid carbon is equal to the amount of reaction of the carbon evolution main reaction. The pre-equilibrium mole number of each substance at the initial temperature point is obtained, wherein the substance includes the gas and the solid carbon.

7. The method according to claim 1, characterized in that, The method based on the minimum Gibbs free energy uses the equilibrium mole count of each substance at the previous temperature point as the initial value for the corresponding substance at the current temperature point, and calculates the equilibrium mole count of each substance at the current temperature point, including: For each of the aforementioned substances, its Gibbs free energy to be calculated is determined based on the second mole number to be calculated set for it; The total Gibbs free energy of the HCO system is determined by summing the calculated Gibbs free energies of all the substances. The equilibrium mole count of each substance at the previous temperature point is used as the initial value of the second mole count to be calculated for the corresponding substance at the current temperature point. The equilibrium mole count of each substance at the current temperature point is calculated when the total Gibbs free energy to be calculated is minimized, wherein the equilibrium mole count is the value of the second mole count to be calculated.

8. A carbon precipitation calculation device for an HCO system, characterized in that, The device includes: The acquisition module is used to acquire multiple gas-phase conversion reactions and multiple carbon evolution reactions of the HCO system constructed from the hydrogen-rich cycle gas system, and to acquire the temperature range to be calculated and the temperature step size, wherein the temperature range to be calculated includes the initial temperature point and the final temperature point. The first calculation module is used to calculate the evaluation function value of each carbon evolution reaction based on the initial temperature point, pressure and the initial molar number of each gas in the hydrogen-rich circulating gas system. The determination module is used to determine whether the HCO system has entered the carbon precipitation mode based on the evaluation function value. If so, the main carbon precipitation reaction is determined based on the evaluation function value, and the independent reaction group corresponding to the carbon precipitation mode is determined based on the main carbon precipitation reaction and the gas phase conversion reaction. If not, the independent reaction group corresponding to the no carbon precipitation mode is determined based on the gas phase conversion reaction. The second calculation module is used to calculate the reaction amount of each independent reaction in the independent reaction group, and to calculate the pre-equilibrium moles of each substance at the initial temperature point based on the reaction amount and the initial mole number, wherein the substance includes the gas and solid carbon; The third calculation module is used to calculate the equilibrium mole count of each substance at the current temperature point based on the temperature step and the Gibbs free energy minimization method, using the equilibrium mole count of each substance at the previous temperature point as the initial value of the corresponding substance at the current temperature point, until the current temperature point is the final temperature point. If the current temperature point is the initial temperature point, the pre-equilibrium mole count of each substance at the initial temperature point is used as the initial value of the corresponding substance at the current temperature point.

9. A storage medium having a computer program stored thereon, characterized in that, When the program is executed by the processor, it implements a carbon precipitation calculation method for an HCO system according to any one of claims 1 to 7.

10. A computer device comprising a memory, a processor, and a computer program stored on a storage medium and executable on the processor, characterized in that, When the processor executes the program, it implements a carbon precipitation calculation method for an HCO system according to any one of claims 1 to 7.

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