Numerical simulation method, device and equipment

Abstract

The invention relates to the technical field of numerical simulation, and discloses a numerical simulation method, device and equipment, and the method comprises the steps: building a numerical simulation model which comprises a flow field simulation model and a reaction simulation model; based on the reaction dynamic initial condition, performing full coupling solution on a first physical field equation set corresponding to the flow field simulation model and a second physical field equation set corresponding to the reaction simulation model to obtain a flow field updating simulation result; when the flow field updating simulation result meets the flow field stability condition, independently solving the second physical field equation set based on the flow field updating simulation result to obtain a flow field stability simulation result; and when the flow field stability simulation result meets the flow field updating condition, taking the flow field stability simulation result as a reaction dynamic initial condition, and repeatedly executing the steps of full coupling solution and independent solution until the target reaction process is finished. The method has the beneficial effects that the coupling degree of multiple physical fields is reduced, the complexity of a solving process is reduced, and the efficiency and the precision of numerical simulation are improved.

Description

Technical Field

[0001] The present application relates to the field of numerical simulation technology, and in particular to a numerical simulation method, device and equipment. Background Art

[0002] In many fields, there are a variety of reaction processes for synthesizing target products, some of which involve complex reaction systems, including multiphase reactions or parallel reactions, such as the reaction process for synthesizing cyclic carbonates, in which the reaction system exhibits gas-liquid-solid three-phase coupling characteristics, which increases the complexity of heat and mass transfer during the reaction process. Similar reaction systems usually involve complex thermodynamic and kinetic characteristics during the reaction process, making it difficult to accurately predict and control the reaction process. Therefore, in order to effectively monitor and optimize the reaction process, it is usually necessary to analyze the complex reaction system using numerical simulation methods. In the related art, the complexity of the numerical simulation method still needs to be improved. Summary of the invention

[0003] The present application provides a numerical simulation method, apparatus and equipment, which respectively perform fully coupled solutions and separate solutions to the physical field equations contained in the numerical simulation model according to the flow field stability in the target reaction process, thereby reducing the coupling degree between multiple physical fields in the numerical simulation model and improving the efficiency and accuracy of the numerical simulation.

[0004] In order to achieve the above objectives, the main technical solutions adopted in this application include: In a first aspect, an embodiment of the present application provides a numerical simulation method, the method comprising: Establishing a numerical simulation model; wherein the numerical simulation model is used to numerically simulate a target reaction process for synthesizing a target product, the numerical simulation model includes a flow field simulation model and a reaction simulation model, and the numerical simulation model corresponds to an initial reaction dynamic condition; Based on the initial reaction dynamic conditions, a first set of physical field equations corresponding to the flow field simulation model and a second set of physical field equations corresponding to the reaction simulation model are fully coupled and solved to obtain a flow field update simulation result; When the flow field update simulation result satisfies the flow field stability condition, the second physical field equation group is solved separately based on the flow field update simulation result to obtain a flow field stability simulation result; When the flow field stabilization simulation result satisfies the flow field update condition, the flow field stabilization simulation result is used as the initial reaction dynamic condition, and the steps of fully coupling solving the first physical field equation group and the second physical field equation group, and separately solving the second physical field equation group are repeated until the target reaction process is completed.

[0005] The numerical simulation method proposed in the embodiment of the present application performs a fully coupled solution on the flow field simulation model and the reaction simulation model when the target reaction process is in the unstable stage of the flow field, so as to obtain the flow field update simulation result while updating the flow field characteristics; when the target reaction process is in the stable stage of the flow field, the flow field simulation model is frozen, and the reaction simulation model is solved separately to obtain the stable flow field simulation result. Compared with the solution of directly coupling all physical field models for solution in the related art, the present application performs dynamic adaptive coupling on the physical field models included in the numerical simulation model according to the stability of the flow field in the target reaction process, reduces the coupling degree between multiple physical fields, thereby effectively reducing the computational complexity when solving the physical field equations, and significantly improving the efficiency and accuracy of numerical simulation.

[0006] Optionally, the fully coupled solution of the first physical field equation group corresponding to the flow field simulation model and the second physical field equation group corresponding to the reaction simulation model to obtain the flow field update simulation result includes: Combining the first physical field equations and the second physical field equations to obtain a flow field update equation group; Using the first time step to perform a fully coupled solution on the flow field update equation group to obtain the flow field update simulation result; The flow field update simulation result is input into the flow field update equation group as an initial condition, and the process of fully coupling solving the flow field update equation group is repeatedly performed until the flow field update simulation result satisfies the flow field stability condition.

[0007] Optionally, the separately solving the second physical field equations based on the flow field update simulation result to obtain a flow field stability simulation result includes: The second physical field equations are solved separately using a second time step to obtain the flow field stability simulation result; wherein the second time step is longer than the first time step; The flow field stabilization simulation result is input into the second physical field equation group as an initial condition, and the process of separately solving the second physical field equation group is repeated until the flow field stabilization simulation result meets the flow field update condition.

[0008] Optionally, at least one target gas participates in the target reaction process, and the target gas has a corresponding gas-liquid dissolved concentration in the slurry phase, and the gas-liquid dissolved concentration is a scalar; the method further includes: Performing a difference calculation based on the gas-liquid dissolved concentration and the saturated dissolved concentration of the target gas in the slurry phase to obtain a dissolved concentration difference; Calculating the mass transfer flux according to the volumetric mass transfer coefficient and the difference in dissolved concentration to obtain the mass transfer mass flux of the target gas and the slurry phase; The mass transfer between the target gas and the slurry phase is numerically represented according to the mass transfer mass flux and the slurry phase density to obtain a gas-liquid mass transfer source term; wherein the gas-liquid mass transfer source term represents the mass difference caused by gas-liquid mass transfer in the target reaction process.

[0009] Optionally, the flow field simulation model includes a multiphase flow model, and the physical field equations corresponding to the multiphase flow model include continuity equations of each phase, and the continuity equations of each phase include a slurry phase continuity equation and a gas phase continuity equation; the continuity equations of each phase are obtained by the following method: The continuity equation is derived based on the slurry phase mass field data, the slurry phase velocity field data and the slurry phase mass transfer source term to establish the slurry phase continuity equation; wherein the slurry phase mass transfer source term is zero; Derivation of the continuity equation based on the gas phase mass field data, the gas phase velocity field data and the gas-liquid mass transfer source term to establish the gas phase continuity equation; The continuity equations of the phases are obtained according to the slurry phase continuity equation and the gas phase continuity equation.

[0010] Optionally, the flow field simulation model includes a multiphase flow model, and the physical field equations corresponding to the multiphase flow model also include momentum balance equations of each phase, and the momentum balance equations of each phase include a slurry phase momentum balance equation and a gas phase momentum balance equation; the momentum balance equations of each phase are obtained by the following method: The dynamic balance equation is derived based on the slurry phase velocity field data, the slurry relative flow momentum transmission data, the slurry phase-gas phase interaction force data and the slurry phase mass transfer momentum source term to establish the slurry phase momentum balance equation; wherein the slurry phase mass transfer momentum source term is zero; The dynamic balance equation is derived based on the gas phase velocity field data, the gas phase relative momentum transfer data, the gas phase-slurry phase interaction force data and the gas phase mass transfer momentum source term, and the gas phase momentum balance equation is established; wherein the gas phase mass transfer momentum source term is obtained by momentum calculation based on the gas-liquid mass transfer source term; and the momentum balance equations of each phase are obtained based on the slurry phase momentum balance equation and the gas phase momentum balance equation.

[0011] Optionally, at least one target gas participates in the target reaction process, and the target gas has a corresponding gas-liquid dissolved concentration in the slurry phase, and the gas-liquid dissolved concentration is a scalar; the reaction simulation model includes a gas-liquid mass transfer model, and the physical field equation corresponding to the gas-liquid mass transfer model includes a scalar transport equation; the scalar transport equation is obtained by the following method: Performing gas-liquid mass transfer calculation according to the gas-liquid dissolved concentration and the saturated dissolved concentration of the target gas in the slurry phase to obtain a gas-liquid mass transfer source term of the target gas; Based on the gas-liquid dissolved concentration and the concentration of the reaction components other than the target gas, the mass change caused by the target reaction process is calculated to obtain a chemical reaction source term of the target gas; The gas-liquid mass transfer source term, the chemical reaction source term and the concentration field data of the target gas in the slurry phase are subjected to gas-liquid mass transfer equilibrium to obtain the scalar transport equation.

[0012] Optionally, the chemical reaction source term is obtained by: Calculating the reaction rate according to the gas-liquid solution concentration of the target gas and the concentration of the reaction components in the target reaction process to obtain a target reaction rate; The mass change of the target gas during the target reaction is calculated according to the slurry phase density, the relative molecular mass of the reaction components and the target reaction rate to obtain the chemical reaction source term.

[0013] In a second aspect, an embodiment of the present application provides a numerical simulation device, the device comprising: A simulation model building module is used to build a numerical simulation model; wherein the numerical simulation model is used to numerically simulate the target reaction process of synthesizing the target product, the numerical simulation model includes a flow field simulation model and a reaction simulation model, and the numerical simulation model corresponds to the reaction dynamic initial conditions; A flow field update simulation module, used for performing fully coupled solutions to a first set of physical field equations corresponding to the flow field simulation model and a second set of physical field equations corresponding to the reaction simulation model based on the reaction dynamic initial conditions, to obtain a flow field update simulation result; A flow field stabilization simulation module, used for separately solving the second physical field equations based on the flow field update simulation result to obtain a flow field stabilization simulation result when the flow field update simulation result satisfies the flow field stabilization condition; An iterative simulation reaction module is used to use the flow field stability simulation result as the reaction dynamic initial condition when the flow field stability simulation result meets the flow field update condition, and repeatedly execute the steps of fully coupling solving the first physical field equation group and the second physical field equation group, and solving the second physical field equation group separately until the target reaction process is completed.

[0014] In a third aspect, an embodiment of the present application provides a computer device, comprising: a memory and a processor, the memory and the processor being communicatively connected to each other, the memory storing computer instructions, and the processor executing the method described in any one of the above embodiments by executing the computer instructions.

[0015] In a fourth aspect, an embodiment of the present application provides a computer-readable storage medium, on which computer instructions are stored, and the computer instructions are used to enable a computer to execute any one of the methods in the above embodiments.

[0016] In a fifth aspect, an embodiment of the present application provides a computer program product, including computer instructions, and the computer instructions are used to enable a computer to execute any one of the methods in the above embodiments. BRIEF DESCRIPTION OF THE DRAWINGS

[0017] In order to more clearly illustrate the specific implementation methods of the present application or the technical solutions in the prior art, the drawings required for use in the specific implementation methods or the description of the prior art will be briefly introduced below. Obviously, the drawings described below are some implementation methods of the present application. For ordinary technicians in this field, other drawings can be obtained based on these drawings without paying any creative work.

[0018] Figure 1 A step diagram of a numerical simulation method provided in an embodiment of the present application; Figure 2a A schematic diagram of the three-dimensional geometric structure of the stirred reactor model in the embodiment of the present application; Figure 2b This is a schematic diagram of the grid division of the stirred reactor model in the embodiment of the present application; Figure 3 A diagram showing the steps of performing a fully coupled solution to the first physical field equation group and the second physical field equation group in an embodiment of the present application; Figure 4 A diagram showing a step of separately solving the second set of physical field equations in an embodiment of the present application; Figure 5a A gas phase distribution cloud diagram in a stirred reactor when the flow field update simulation result meets the flow field stability condition in the embodiment of the present application; Figure 5b A distribution cloud diagram of the volume mass transfer coefficient in the stirred reactor when the flow field update simulation result meets the flow field stability condition in the embodiment of the present application; Figure 6 Schematic diagram of the curve showing the change of the molar fraction of cyclic carbonate with the reaction time in the embodiment of the present application; Figure 7 A diagram showing the steps for obtaining the gas-liquid mass transfer source term in an embodiment of the present application; Figure 8 A diagram showing the steps for obtaining the continuity equations of each phase in an embodiment of the present application; Fig. 9 A diagram showing the steps for obtaining the momentum balance equations of each phase in an embodiment of the present application; Fig.10 A diagram showing the steps for obtaining a scalar transport equation in an embodiment of the present application; Fig.11 A diagram showing the steps for obtaining a chemical reaction source term in an embodiment of the present application; Fig.12 A module diagram of a numerical simulation device provided in an embodiment of the present application; Fig.13 A schematic diagram of the structure of a computer device provided in an embodiment of the present application. DETAILED DESCRIPTION

[0019] In order to make the purpose, technical solution and advantages of the embodiments of the present application clearer, the technical solution in the embodiments of the present application will be clearly and completely described below in conjunction with the drawings in the embodiments of the present application. Obviously, the described embodiments are part of the embodiments of the present application, not all of the embodiments. Based on the embodiments in the present application, all other embodiments obtained by those skilled in the art without creative work are within the scope of protection of the present application.

[0020] In many fields, there are multiple reaction processes for synthesizing target products, some of which involve complex reaction systems, including multiphase reactions or parallel reactions. The complex reaction systems reduce the controllability of the reaction processes and increase the difficulty of optimizing the parameters of the reaction processes.

[0021] To illustrate a reaction system involving complex reactions: Cyclic carbonate is a cyclic compound containing an O-CO-O structure in its molecular structure. It is widely used in many fields such as battery electrolytes, biomaterials and organic solvents, and is an important functional material and chemical intermediate. The reaction process for synthesizing cyclic carbonates may include: uniformly dispersing catalyst powder in a liquid phase to form a slurry phase, and dissolving carbon dioxide gas in the slurry phase, so that the carbon dioxide gas dissolved in the liquid phase reacts with liquid epoxide under the action of the catalyst, thereby synthesizing cyclic carbonates. In the above reaction process, the reaction system exhibits a gas-liquid-solid three-phase coupling feature, which increases the complexity of heat and mass transfer during the reaction process, and reduces the controllability and safety of the reaction process.

[0022] Similar reaction systems usually involve complex thermodynamic and kinetic characteristics during the reaction process, which makes it difficult to accurately predict and control the reaction process. Therefore, in order to effectively monitor and optimize the reaction process, it is necessary to use numerical simulation to analyze the complex reaction system. Traditional process methods usually use small devices to conduct repeated experiments, and adjust the parameters of the reaction process during repeated experiments to optimize the reaction process. However, the above method has problems such as long test cycle and difficulty in obtaining parameters, and the optimization cost is high, which cannot be promoted on a large scale.

[0023] In other related technologies, computational fluid dynamics (CFD) is also used to optimize the parameters of the reaction process. In this method, since the multi-physical fields involved in the reaction process are fully coupled and solved, the solution process is greatly affected by the nonlinear interaction between the physical fields, resulting in numerical oscillations, convergence difficulties and even computational collapse. In addition, the actual reaction process for synthesizing the target product may last for a long time, while computational fluid dynamics models mostly focus on flow field analysis on a time scale of seconds, and the analysis process consumes a lot of computing resources, resulting in the inability of computational fluid dynamics models to support numerical simulations of long-term reaction processes, and thus unable to provide theoretical support for parameter optimization of the reaction process.

[0024] Based on the above problems, the present application proposes a numerical simulation method, device and equipment, which includes: establishing a numerical simulation model, including a flow field simulation model and a reaction simulation model; based on the reaction dynamic initial conditions, fully coupling and solving the first physical field equation group corresponding to the flow field simulation model and the second physical field equation group corresponding to the reaction simulation model to obtain a flow field update simulation result; when the flow field update simulation result meets the flow field stability condition, separately solving the second physical field equation group based on the flow field update simulation result to obtain a flow field stability simulation result; when the flow field stability simulation result meets the flow field update condition, using the flow field stability simulation result as the reaction dynamic initial condition, and repeating the steps of fully coupling solution and separate solution until the target reaction process is completed.

[0025] The numerical simulation method proposed in the present application fully couples and solves the flow field simulation model and the reaction simulation model when the target reaction process is in the flow field unstable stage, so as to obtain the flow field update simulation result while updating the flow field characteristics; when the target reaction process is in the flow field stable stage, the flow field simulation model is frozen, and the reaction simulation model is solved separately to obtain the flow field stable simulation result.

[0026] Compared with the solution of directly coupling all physical field models for solving in the related art, the present application dynamically adaptively couples the physical field models contained in the numerical simulation model according to the flow field stability in the target reaction process, thereby reducing the coupling degree between multiple physical fields, thereby effectively reducing the computational complexity when solving the physical field equations, and significantly improving the efficiency and accuracy of numerical simulation.

[0027] The numerical simulation method provided in this specification can be applied to numerical simulation of reaction processes involving complex reaction systems, such as the reaction process of synthesizing cyclic carbonates, etc. It is understandable that, after adaptive modification, the numerical simulation method provided in this specification can also be applied to numerical simulation of reaction processes for synthesizing a variety of target products, including but not limited to reaction processes involving multiphase reactions, parallel reactions, and complex heat and mass transfer processes.

[0028] According to an embodiment of the present application, a numerical simulation method embodiment is provided. It should be noted that the steps shown in the flowchart of the accompanying drawings can be executed in a computer system such as a set of computer executable instructions, and although a logical order is shown in the flowchart, in some cases, the steps shown or described can be executed in an order different from that shown here.

[0029] Reference Figure 1 As shown, in this embodiment, a numerical simulation method is provided, the method comprising: S100. Establish a numerical simulation model; wherein the numerical simulation model is used to numerically simulate a target reaction process for synthesizing a target product, the numerical simulation model includes a flow field simulation model and a reaction simulation model, and the numerical simulation model corresponds to initial reaction dynamic conditions.

[0030] S200. Based on the initial reaction dynamic conditions, a first set of physical field equations corresponding to the flow field simulation model and a second set of physical field equations corresponding to the reaction simulation model are fully coupled and solved to obtain a flow field update simulation result.

[0031] S300. When the flow field update simulation result satisfies the flow field stability condition, the second physical field equation group is solved separately based on the flow field update simulation result to obtain the flow field stability simulation result.

[0032] S400. When the flow field stability simulation result satisfies the flow field update condition, the flow field stability simulation result is used as the initial reaction dynamic condition, and the steps of fully coupling the first physical field equation group and the second physical field equation group and solving the second physical field equation group separately are repeated until the target reaction process is completed.

[0033] Among them, the numerical simulation model can be established according to the target reaction process of synthesizing the target product, including a three-dimensional structural model, a multiphase system model and a multi-physical field model, etc. Among them, the three-dimensional structural model can be obtained by three-dimensional modeling based on the physical structure parameters of the reactor structure for the target reaction process, which is used to represent the influence of the reactor structure on the target reaction process. The multiphase system model can be obtained by setting the physical property parameters of the components participating in the reaction in the target reaction process, and is used to describe the target reaction process based on the physical property parameters of each component. The multi-physical field model includes the physical fields involved in the target reaction process, including flow field simulation models and reaction simulation models, etc., which are used to comprehensively consider the multiple physical phenomena involved in the target reaction process and their interactions.

[0034] The flow field simulation model can be a physical field model used to simulate the change of flow field characteristics during the target reaction process, including a multiphase flow model and a group balance model, etc. The multiphase flow model includes the continuity equation and momentum balance equation of each phase, and the group balance model includes a bubble coalescence model and a bubble breakup model, etc. The group balance model is solved using a discrete method, including a breakup kernel and coalescence kernel function. Exemplarily, the breakup kernel and coalescence kernel function can use the luo model, and the bubble diameter discrete range is 0.5 mm to 10 mm.

[0035] The reaction simulation model can be a physical field model used to simulate the reaction characteristics of each component participating in the reaction process in the target reaction process, including a gas-liquid mass transfer model, a finite rate reaction model, and a heat transfer model coupled with reaction enthalpy change, etc. Among them, the gas-liquid mass transfer model can be used to represent the mass transfer between the gas phase and the liquid phase in the reaction system, the finite rate reaction model can be used to represent the reaction rate limit of the target reaction process, and the heat transfer model coupled with reaction enthalpy change can be used to represent the mutual influence between the reaction enthalpy change and the heat transfer process in the target reaction process.

[0036] The initial reaction dynamic conditions can be the initial state of the reaction system obtained according to models such as three-dimensional structural models, multiphase system models, and multi-physical field models before solving the physical field equations. They can include component parameters, heat distribution, and physical properties in the reaction system, and can be used as initial conditions to solve the physical field equations. It is understandable that when the steps of fully coupled solution are repeatedly performed, the initial reaction dynamic conditions are updated according to the flow field stability simulation results to ensure the continuity of the numerical simulation results, and to make the numerical simulation model closer to the actual target reaction process, thereby improving the accuracy of the numerical simulation results.

[0037] The flow field update simulation result can be the simulation result of the target reaction process when the flow field characteristics change in real time, including the flow field characteristics and reaction characteristics of the target reaction process, so as to represent the dynamic evolution of the target reaction process in the unstable stage of the flow field. It can be understood that in the fully coupled solution process, the flow field characteristics and reaction characteristics of the target reaction process change at the same time.

[0038] The flow field stability condition can be determined according to the flow field characteristics of the target reaction process, and is used to determine that the flow field in the corresponding reaction system no longer undergoes significant changes and tends to be stable. For example, the flow field stability condition can be that the gas holdup fluctuation rate of the liquid phase in the reaction system is less than the fluctuation threshold, and its form is as follows: in, is the gas holdup at the first moment; is the gas holdup at the second moment, is the first time step, ; is the fluctuation threshold, illustratively, the fluctuation threshold may be 3%.

[0039] The flow field stability simulation result may be a simulation result of the target reaction process when the flow field characteristics do not change, including the reaction characteristics of the target reaction process, etc., to represent the dynamic evolution of the target reaction process in the flow field stability stage. It is understandable that in the separate solution process, the reaction characteristics of the target reaction process change, while the flow field characteristics do not change.

[0040] The flow field update condition may be determined according to the reaction characteristics of the target reaction process, including component parameters, etc., indicating that as the target reaction process proceeds, the flow field of the corresponding reaction system gradually moves away from a stable state. Exemplarily, the flow field update condition may be that the mass fraction of the target product in the liquid phase of the corresponding reaction system reaches a mass threshold, such as 10%, 20%, or 30%, etc.

[0041] Specifically, three-dimensional modeling is performed based on the physical structural parameters of the reactor structure for the target reaction process to obtain a three-dimensional model of the reactor. Exemplarily, for the reaction process of synthesizing cyclic carbonates, it occurs in a stirred reactor, so a three-dimensional geometric model is established based on the physical structural parameters of the stirred reactor. In this embodiment, the stirred reactor adopts a concentric double-axis stirring structure, the inner propeller adopts a six-straight-blade disc turbine propeller, the outer propeller adopts a frame propeller, and an annular gas distributor is provided under the inner propeller. The above-mentioned stirred reactor is three-dimensionally modeled to obtain the following: Figure 2a The stirred reactor model is shown in Figure 2. The stirred reactor model is divided into hexahedral meshes to obtain the following Figure 2bThe meshing results shown are used to improve the simulation accuracy of the target reaction process in combination with the physical structure of the stirred reactor. It should be noted that in the meshing results, the near-wall area of ​​the heat exchange wall in the stirred reactor is processed by boundary layer mesh encryption to improve the simulation accuracy of the corresponding area. Exemplarily, in the meshing results, the orthogonal quality of the mesh is higher than 0.3, the skewness is lower than 0.7, and the number of meshes meets the mesh independence requirements.

[0042] Further, physical property parameters are set according to the components participating in the reaction in the target reaction process to obtain a multiphase system model. Based on the location where the target reaction process occurs, the multiphase system model can include physical property parameters of pure component reactants, slurry mixtures, gas phase mixtures or other reactants. Exemplarily, for the reaction process of synthesizing cyclic carbonate, pure component reactants include carbon dioxide, epoxides and cyclic carbonates, and their corresponding physical property parameters include viscosity, density, thermal conductivity, constant pressure specific heat, standard molar formation enthalpy and standard molar entropy. The slurry mixture can be a uniform mixture of catalyst particles, epoxides and cyclic carbonates, and its corresponding physical property parameters include density, viscosity, thermal conductivity and constant pressure specific heat.

[0043] It should be noted that the physical properties of the slurry mixture can be calculated by mass-weighted mixing rules, including: based on the mass fraction of the pure component reactants in the slurry mixture, the physical properties of the slurry mixture are calculated by weighted average. Among them, the density can be calculated by mass-weighted harmonic average, the viscosity can be calculated by mass-weighted geometric average, and the thermal conductivity and constant pressure specific heat can be calculated by mass-weighted linear average.

[0044] The density and viscosity of the slurry mixture are also corrected based on the solid content of the slurry phase to improve the accuracy of the numerical simulation results. The density correction formula is as follows: in, is the corrected density; is the solid content of slurry phase; is the catalyst density. The viscosity correction formula is as follows: in, is the corrected viscosity; is the liquid viscosity.

[0045] Furthermore, multi-physics coupling modeling is performed according to the physical fields involved in the target reaction process to obtain a multi-physics model, which comprehensively considers multiple physical phenomena involved in the target reaction process and their interactions. After constructing the three-dimensional structural model, the multi-phase system model and the multi-physics model, boundary conditions are set for the above models. The process of setting boundary conditions may include: setting the air inlet of the gas distributor in the stirred reactor as the velocity inlet and the air outlet as the exhaust surface; using the multiple reference frame (MRF) method to process the rotation of the stirring paddle in the stirred reactor; setting the standard wall function for the wall of the stirred reactor and setting the corresponding convective heat transfer coefficient; initializing the volume fraction and temperature field of each phase in the multi-phase system model. For example, the gas phase flow rate can be set to 7.36m / s, the rotation speed of the inner paddle moving area of ​​the stirred reactor is 300rpm, the rotation speed of the outer paddle moving area is 10rpm, and the inner and outer paddles rotate in the same direction.

[0046] Specifically, according to the stability of the flow field during the target reaction process, the physical field model included in the numerical simulation model is dynamically adaptively coupled to obtain the corresponding simulation results through coupling solution. For example, during the solution process, the pressure discretization uses the PRESTO! format, the momentum uses the first-order upwind format, the energy discretization, the custom scalar discretization, and the discretization of each component use the second-order upwind format, the pressure-velocity coupling uses the phase coupled simple algorithm, and the convergence residual is set to 0.0001.

[0047] Furthermore, when the target reaction process is in a flow field instability stage, the first set of physical field equations corresponding to the flow field simulation model and the second set of physical field equations corresponding to the reaction simulation model are fully coupled and solved to simulate the dynamic evolution of the target reaction process while updating the flow field characteristics, thereby obtaining a flow field update simulation result.

[0048] It can be understood that the flow field update simulation results include flow field characteristics, and whether the flow field in the reaction system is stable can be judged based on the flow field characteristics in the flow field update simulation results, that is, whether the flow field update simulation results meet the flow field stability conditions. When the flow field update simulation results meet the flow field stability conditions, it means that the flow field no longer undergoes significant changes and tends to be stable, and the target reaction process enters the flow field stability stage.

[0049] Furthermore, when the target reaction process is in the flow field stabilization stage, the flow field simulation model is frozen to keep the flow field characteristics unchanged, and the second set of physical field equations corresponding to the reaction simulation model is solved separately according to the flow field update simulation results to obtain the flow field stabilization simulation results. Similarly, the flow field stabilization simulation results also include flow field characteristics. According to the flow field characteristics in the flow field stabilization simulation results, it can be judged whether the flow field in the reaction system is stable, that is, whether the flow field stabilization simulation results meet the flow field update conditions. When the flow field stabilization simulation results meet the flow field update conditions, it means that as the target reaction process proceeds, the flow field of the corresponding reaction system gradually moves away from the stable state, so the flow field characteristics need to be updated to fit the actual situation of the target reaction process.

[0050] Further, when the flow field stability simulation result satisfies the flow field update condition, the flow field stability simulation result is used as the initial reaction dynamic condition, and the first physical field equation group and the second physical field equation group are input to fully couple and solve the first physical field equation group and the second physical field equation group according to the flow field stability simulation result, so as to update the flow field characteristics of the corresponding reaction system. It can be understood that the present application dynamically and adaptively couples the physical field model according to the flow field stability, and obtains the corresponding simulation results through coupling solution until the target reaction process ends. If the flow field of the corresponding reaction system is in an unstable state at the end of the target reaction process, the flow field update simulation result at this time is used as the final simulation result; if the flow field of the corresponding reaction system is in a stable state at the end of the target reaction process, the flow field stability simulation result at this time is used as the final simulation result.

[0051] The numerical simulation method provided in this embodiment performs a fully coupled solution on the flow field simulation model and the reaction simulation model when the target reaction process is in the flow field unstable stage, so as to obtain the flow field update simulation result while updating the flow field characteristics; when the target reaction process is in the flow field stable stage, the flow field simulation model is frozen, and the reaction simulation model is solved separately to obtain the flow field stable simulation result.

[0052] Compared with the solution of directly coupling all physical field models for solving in the related art, the present application dynamically adaptively couples the physical field models contained in the numerical simulation model according to the flow field stability in the target reaction process, thereby reducing the coupling degree between multiple physical fields, thereby effectively reducing the computational complexity when solving the physical field equations, and significantly improving the efficiency and accuracy of numerical simulation.

[0053] Reference Figure 3 As shown, as an embodiment of the present application, the first physical field equation group corresponding to the flow field simulation model and the second physical field equation group corresponding to the reaction simulation model are fully coupled and solved to obtain the flow field update simulation result, including: S210. Combine the first physical field equation group and the second physical field equation group to obtain the flow field update equation group.

[0054] S220. Use the first time step to perform a fully coupled solution on the flow field update equation group to obtain a flow field update simulation result.

[0055] S230. Input the flow field update simulation results as initial conditions into the flow field update equation group, and repeat the process of fully coupling and solving the flow field update equation group until the flow field update simulation results meet the flow field stability condition.

[0056] Specifically, the first set of physical field equations includes the physical field equations corresponding to the multiphase flow model and the group equilibrium model, and the second set of physical field equations includes the physical field equations corresponding to the gas-liquid mass transfer model, the finite rate reaction model, and the heat transfer model coupled with the reaction enthalpy change. The above physical field models are fully coupled to obtain the flow-mass transfer-heat transfer-reaction fully coupled equations, i.e., the flow field update equations, and the equations are solved to obtain the flow field update simulation results.

[0057] Exemplarily, the first time step may be any time step between 0.0005 seconds and 0.005 seconds. The selection of the first time step in an actual scenario may be related to the specific form of the target reaction process or the physical field equation.

[0058] Furthermore, when the flow field update simulation result does not meet the flow field stability condition, it means that the flow field in the corresponding reaction system is still changing significantly, and the flow field update simulation result at this time is input as the initial condition into the flow field update equation group, so as to continue the full coupling solution process according to the flow field update simulation result, until the flow field update simulation result meets the flow field stability condition. It can be understood that the flow field update simulation result is input as the initial condition into the flow field update equation group, and the process of fully coupling solution of the flow field update equation group is repeatedly performed, which ensures the continuity of the simulation results, thereby being closer to the actual target reaction process and improving the accuracy of the numerical simulation results.

[0059] Reference Figure 4 As shown, as an embodiment of the present application, the second physical field equations are solved separately based on the flow field update simulation results to obtain the flow field stability simulation results, including: S310. Use a second time step to separately solve the second set of physical field equations to obtain a stable flow field simulation result; wherein the second time step is longer than the first time step.

[0060] S320. Input the flow field stability simulation result as the initial condition into the second physical field equation group, and repeat the process of solving the second physical field equation group separately until the flow field stability simulation result meets the flow field update condition.

[0061] Specifically, when the flow field update simulation results meet the flow field stability conditions, it means that the flow field in the corresponding reaction system no longer undergoes significant changes and tends to be stable. Therefore, when solving the physical field equations, the simulation results obtained by the first physical field equation group corresponding to the flow field simulation model can be ignored, and only the second physical field equation group corresponding to the reaction simulation model is solved separately to obtain the flow field stability simulation results, thereby reducing the coupling between physical fields, reducing the complexity of the physical field equation solution calculation, and improving the efficiency and accuracy of numerical simulation.

[0062] Exemplarily, the second time step may be any time step between 0.05 seconds and 2 seconds. The selection of the second time step in an actual scenario may be related to the specific form of the target reaction process or the physical field equation.

[0063] Furthermore, when the flow field stability simulation result does not meet the flow field update condition, the flow field in the corresponding reaction system is still in a stable state, so the second set of physical field equations corresponding to the reaction simulation model can still be solved separately. It can be understood that at this time, the flow field stability simulation result is input as the initial condition into the second set of physical field equations, and the process of solving the second set of physical field equations separately is repeated, which reduces the computing resources required by the coupled flow field simulation model and effectively improves the efficiency of solving the second set of physical field equations.

[0064] The characteristics of the reaction system in this embodiment are exemplified as follows: Taking the reaction process of synthesizing cyclic carbonate as an example, the time taken for the flow field update simulation result in this embodiment to first meet the flow field stability condition is 7.14 seconds. Figure 5a As shown in the figure, when the flow field update simulation results meet the flow field stability conditions for the first time, the gas phase distribution cloud diagram of the flow field at this time can be obtained according to the flow field stability simulation results. Different colors in the figure represent the gas content. Figure 5b As shown in the figure, when the flow field update simulation results first meet the flow field stability conditions, the volume mass transfer coefficient distribution cloud diagram of the flow field at this time can be obtained based on the flow field stability simulation results. Different colors in the figure represent the size of the volume mass transfer coefficient. Figure 5a and Figure 5b It can be seen that a higher gas holdup occurs around the stirring paddle of the stirred reactor, that is, the rotation of the stirring paddle causes the gas phase to converge on the stirring paddle, thereby increasing the volume mass transfer coefficient at the corresponding position and accelerating the rate at which the gas dissolves in the slurry phase.

[0065] Reference Figure 6As shown, during the reaction, the gas phase mainly contains carbon dioxide gas, and the carbon dioxide gradually dissolves in the slurry phase based on the stirring blade, and reacts with the components in the slurry phase to synthesize cyclic carbonate as the target product, so that the molar fraction of the cyclic carbonate in the slurry phase gradually increases with the reaction time.

[0066] Reference Figure 7 As shown, as an embodiment of the present application, at least one target gas participates in the target reaction process, and the target gas has a corresponding gas-liquid dissolved concentration in the slurry phase, and the gas-liquid dissolved concentration is a scalar; the method also includes: S110. Calculate the difference between the gas-liquid dissolved concentration and the saturated dissolved concentration of the target gas in the slurry phase to obtain the dissolved concentration difference.

[0067] S120. Calculate the mass transfer flux based on the volumetric mass transfer coefficient and the difference in dissolved concentration to obtain the mass transfer mass flux of the target gas and the slurry phase.

[0068] S130. The mass transfer between the target gas and the slurry phase is numerically represented according to the mass transfer mass flux and the slurry phase density to obtain a gas-liquid mass transfer source term; wherein the gas-liquid mass transfer source term represents the mass difference caused by gas-liquid mass transfer in the target reaction process.

[0069] Specifically, the related art uses mass change to describe the process of gas phase dissolving into slurry phase, that is, the gas phase loses the mass dissolved in the slurry phase, and the slurry phase increases the mass of the dissolved gas phase. In the process of solving the physical field equations, the above method will cause the residual instability of the continuity equation, resulting in increased difficulty in solving the mass conservation equation. Therefore, in order to solve the above problems, the present application represents the target gas in the slurry phase with a scalar corresponding to the gas-liquid solution concentration, thereby avoiding the introduction of mass changes in the mass conservation equation and reducing the difficulty of solving it.

[0070] Furthermore, the gas-liquid dissolved concentration is expressed by the above method, so that the dissolution of the target gas will not be manifested as a mass change in the gas phase or slurry phase. Therefore, the mass source term in the physical field equation is obtained based on the gas-liquid dissolved concentration. The gas-liquid mass transfer source term represents the mass difference caused by gas-liquid mass transfer in the target reaction process, and its form is as follows: in, is the gas-liquid mass transfer source term; is the slurry phase density; is the saturated dissolved concentration of the target gas in the slurry phase; is the gas-liquid dissolved concentration; is the volumetric mass transfer coefficient, is the gas-liquid contact area, is the liquid side mass transfer coefficient, The eddy current model is used for calculation, and its form is as follows: in, is the molecular diffusion coefficient; is the turbulent dissipation rate; is the slurry phase viscosity. It can be understood that in the expression of the gas-liquid mass transfer source term, represents the difference in dissolved concentration, Represents the mass transfer flux of the target gas and the slurry phase.

[0071] Reference Figure 8 As shown, as an embodiment of the present application, the flow field simulation model includes a multiphase flow model, and the physical field equations corresponding to the multiphase flow model include continuity equations of each phase, and the continuity equations of each phase include a slurry phase continuity equation and a gas phase continuity equation; the continuity equations of each phase are obtained by the following method: S142. The continuity equation is derived based on the slurry phase mass field data, the slurry phase velocity field data and the slurry phase mass transfer source term, and a slurry phase continuity equation is established; wherein the slurry phase mass transfer source term is zero.

[0072] S144. Derive the continuity equation for the gas phase mass field data, gas phase velocity field data and gas-liquid mass transfer source term, and establish the gas phase continuity equation.

[0073] S146. Based on the slurry phase continuity equation and the gas phase continuity equation, the continuity equations of each phase are obtained.

[0074] Exemplarily, the multiphase flow model can be established based on the RNGk-ε turbulence model and the Euler-Euler multiphase flow model. The interphase forces between different phases include drag and turbulent dissipation force. The drag model uses the Tomiyama model modified by the Brucato model, and the turbulent dissipation force model uses the Burns et al model.

[0075] Specifically, the continuity equation of the slurry phase is as follows: in, is the liquid holdup; is the slurry phase density; is the slurry phase flow rate; is the mass transfer source term of the slurry phase, In the above formula, Represents the slurry phase mass field data, that is, the data on the change of slurry phase mass over time, Represents the slurry phase velocity field data, that is, the divergence of the slurry phase mass convection flux.

[0076] It should be noted that in this application, since the dissolution of the target gas will not show a mass change in the slurry phase, the slurry phase mass transfer source term is zero, that is, the mass of the slurry phase remains unchanged. When the slurry phase continuity equation is established using the gas-liquid dissolved concentration, the mass change caused by the dissolution of the target gas can also be ignored, thereby reducing the computational complexity of the slurry phase continuity equation and improving the efficiency of the numerical simulation.

[0077] Furthermore, the gas phase continuity equation is in the form of: in, is the gas holdup; is the gas phase density; is the gas phase flow rate; is the gas-liquid mass transfer source term. In the above formula, Represents the gas phase mass field data, that is, the data on how the gas phase mass changes over time. Represents the gas phase velocity field data, that is, the divergence of the mass flux.

[0078] It should be noted that, in actual situations, the mass of gas dissolved in the slurry phase is very small relative to the overall mass of the slurry phase and can be ignored in calculations. Therefore, in this application, the gas-liquid solution concentration in scalar form is used to represent the solubility of the target gas in the slurry phase, so that the dissolution of the target gas will not be manifested as a mass change in the slurry phase. However, the mass of the gas phase is relatively small, and the part of the gas dissolved in the slurry phase cannot be ignored for the gas phase. In this application, the gas-liquid solution concentration is used to obtain the gas-liquid mass transfer source term according to the gas-liquid mass transfer process to represent the mass change of the gas phase.

[0079] Reference Fig. 9 As shown, as an embodiment of the present application, the flow field simulation model includes a multiphase flow model, and the physical field equations corresponding to the multiphase flow model also include momentum balance equations of each phase, and the momentum balance equations of each phase include a slurry phase momentum balance equation and a gas phase momentum balance equation; the momentum balance equations of each phase are obtained by the following method: S152. Based on the slurry phase velocity field data, slurry relative flow momentum transfer data, slurry phase-gas phase interaction force data and slurry phase mass transfer momentum source term, the dynamic balance equation is derived to establish the slurry phase momentum balance equation; wherein, the slurry phase mass transfer momentum source term is zero.

[0080] S154. Based on the gas phase velocity field data, gas phase relative momentum transfer data, gas phase-slurry phase interaction force data and gas phase mass transfer momentum source term, the dynamic balance equation is derived to establish the gas phase momentum balance equation; wherein, the gas phase mass transfer momentum source term is obtained by momentum calculation based on the gas-liquid mass transfer source term.

[0081] S156. Based on the slurry phase momentum balance equation and the gas phase momentum balance equation, the momentum balance equations of each phase are obtained.

[0082] Specifically, the momentum balance equation of the slurry phase is in the form of: in, For pressure; is the viscous stress tensor of the slurry phase; is the acceleration due to gravity; is the interphase force between the slurry phase and the gas phase, which is obtained based on the interphase force data between the slurry phase and the gas phase; is the source term of mass-momentum transfer in the slurry phase, In the above formula, represents the slurry phase velocity field data, that is, the data on the change of slurry phase velocity over time. Represents the slurry relative flow transport data.

[0083] It should be noted that, similar to the slurry phase continuity equation, in actual situations, the mass of gas dissolved in the slurry phase is very small relative to the overall mass of the slurry phase and can be ignored in calculations. Therefore, in this application, the gas-liquid dissolved concentration in scalar form is used to represent the degree of solubility of the target gas in the slurry phase, so that the dissolution of the target gas will not be manifested as a mass change in the slurry phase. Since the dissolution of the target gas will not be manifested as a mass change in the slurry phase, the slurry phase mass transfer momentum source term is zero.

[0084] Furthermore, the gas phase momentum balance equation is in the form of: in, is the gas phase viscous stress tensor; is the interphase force between gas phase and slurry phase, which is obtained based on the interphase force data between gas phase and slurry phase; is the momentum source term of gas phase mass transfer, In the above formula, Represents the gas phase velocity field data, that is, the data on the change of gas phase velocity over time. Represents the air relative flow momentum transmission data.

[0085] It should be noted that, similar to the gas phase continuity equation, the gas-liquid dissolved concentration is used in this application to obtain the gas-liquid mass transfer source term according to the gas-liquid mass transfer process, which represents the mass change of the gas phase. Therefore, the gas phase mass transfer momentum source term can be obtained according to the product of the gas-liquid mass transfer source term and the gas phase flow rate to represent the change in gas phase momentum due to gas-liquid mass transfer.

[0086] Reference Fig.10As shown, as an embodiment of the present application, at least one target gas participates in the target reaction process, and the target gas corresponds to a gas-liquid dissolved concentration in the slurry phase, and the gas-liquid dissolved concentration is a scalar; the reaction simulation model includes a gas-liquid mass transfer model, and the physical field equations corresponding to the gas-liquid mass transfer model include a scalar transport equation; the scalar transport equation is obtained by the following method: S162. Perform gas-liquid mass transfer calculation based on the gas-liquid dissolved concentration and the saturated dissolved concentration of the target gas in the slurry phase to obtain the gas-liquid mass transfer source term of the target gas.

[0087] S164. Based on the gas-liquid dissolved concentration and the concentration of reaction components other than the target gas, the mass change caused by the target reaction process is calculated to obtain the chemical reaction source term of the target gas.

[0088] S166. Combine the gas-liquid mass transfer source term, chemical reaction source term and the concentration field data of the target gas in the slurry phase to obtain the scalar transport equation.

[0089] Specifically, the scalar transport equation represents the mass exchange between the gas phase and the slurry phase during the target reaction and the mass consumption caused by the chemical reaction in the slurry phase. Its form is as follows: in, is the diffusion coefficient; is the chemical reaction source term. In the above formula, the concentration field data includes , and .in, Data indicating the change in the concentration of the target gas in the slurry phase over time, It represents the divergence of the concentration convection flux of the target gas in the slurry phase, Represents the divergence of the concentration diffusion flux of the target gas in the slurry phase.

[0090] Reference Fig.11 As shown, as an embodiment of the present application, the chemical reaction source term is obtained by the following method: S172. Calculate the reaction rate based on the gas-liquid solution concentration of the target gas and the concentration of the reaction components in the target reaction process to obtain the target reaction rate.

[0091] S174. Based on the slurry phase density, the relative molecular mass of the reaction components and the target reaction rate, the mass change of the target gas during the target reaction is calculated to obtain the chemical reaction source term.

[0092] Specifically, the chemical reaction source term is in the following form: in, is the relative molecular mass of the target gas; is the reaction rate, which can be described by the Eley-Rideal model. Exemplarily, its form can be as follows: in, is the reaction rate constant; Indicates the concentration of gas-liquid solution; is the concentration of the main component that reacts with the target gas in the slurry phase, is the adsorption equilibrium constant of the main component; is the adsorption equilibrium constant of the target gas; are other components in the slurry phase, is the adsorption equilibrium constant of other components, which may include the target product. It should be noted that the chemical reaction source term represents the mass difference caused by the reaction process during the target reaction. Similarly, there are similar mass source terms for other components in the slurry phase, which are in the following form: in, is the mass source term of other components; is the relative molecular mass of other components. It is understood that when the reaction rate represented by the above formula is applied to different types of reaction processes, the formula needs to be adaptively modified.

[0093] It should be noted that since the target gas in the slurry phase corresponds to the gas-liquid dissolved concentration expressed as a scalar, the mass source terms in the physical field equations corresponding to the multi-physics field model in this application need to be adaptively modified, including the bubble coalescence model, bubble breakage model, finite rate reaction model, and heat transfer model of coupled reaction enthalpy change. Among them, the physical field equation corresponding to the finite rate reaction model is the component transport equation, which is in the following form: in, is the mass fraction of any component in the slurry phase; is the diffusion flux of any component in the slurry phase.

[0094] The heat transfer model coupled with the reaction enthalpy change corresponds to the energy equation, which has the following form: in, represents any phase, including gas phase and slurry phase; is the internal energy of any phase; is; is the enthalpy of any phase; is the effective thermal conductivity; is the viscous dissipation coefficient; For components The sensible enthalpy of For components The diffusion flux of is the energy source term, including the exothermic energy source term caused by the heat release of the target reaction process and the mass energy source term corresponding to the mass source term. The form of the exothermic energy source term is as follows: in, is the exothermic energy source term; is the reaction enthalpy change of the target reaction process. The form of the mass energy source term is as follows: in, is the mass energy source term; is the constant pressure specific heat of the target gas; is the temperature of the gas phase target gas; is the base temperature.

[0095] Accordingly, please refer to Fig.12 , an embodiment of the present application provides a numerical simulation device, the device comprising: The simulation model establishment module 1210 is used to establish a numerical simulation model; wherein the numerical simulation model is used to numerically simulate the target reaction process of synthesizing the target product, the numerical simulation model includes a flow field simulation model and a reaction simulation model, and the numerical simulation model corresponds to the reaction dynamic initial conditions.

[0096] The flow field update simulation module 1220 is used to perform fully coupled solutions to the first physical field equation group corresponding to the flow field simulation model and the second physical field equation group corresponding to the reaction simulation model based on the reaction dynamic initial conditions to obtain the flow field update simulation results.

[0097] The flow field stabilization simulation module 1230 is used to separately solve the second physical field equation group based on the flow field update simulation result to obtain the flow field stabilization simulation result when the flow field update simulation result meets the flow field stabilization condition.

[0098] The iterative simulation reaction module 1240 is used to use the flow field stability simulation results as the reaction dynamic initial conditions when the flow field stability simulation results meet the flow field update conditions, and repeatedly execute the steps of fully coupling the first physical field equation group and the second physical field equation group, and separately solving the second physical field equation group until the target reaction process is completed.

[0099] In some optional implementations, the flow field update simulation module 1220 includes: The equation group combination unit is used for combining the first physical field equation group and the second physical field equation group to obtain the flow field update equation group.

[0100] The fully coupled solution unit is used to perform fully coupled solution on the flow field update equations using the first time step to obtain the flow field update simulation result.

[0101] The repeated solving unit is used to input the flow field update simulation result as the initial condition into the flow field update equation group, and repeatedly execute the process of fully coupling solving the flow field update equation group until the flow field update simulation result meets the flow field stability condition.

[0102] In some optional embodiments, the flow field stabilization simulation module 1230 includes: The separate solving unit is used to separately solve the second physical field equation group using a second time step to obtain a flow field stability simulation result; wherein the second time step is longer than the first time step.

[0103] The repeated solving unit is used to input the flow field stability simulation result as the initial condition into the second physical field equation group, and repeatedly execute the process of separately solving the second physical field equation group until the flow field stability simulation result meets the flow field update condition.

[0104] In some optional embodiments, at least one target gas participates in the target reaction process, and the target gas has a corresponding gas-liquid dissolved concentration in the slurry phase, and the gas-liquid dissolved concentration is a scalar; the simulation model establishment module 1210 includes: The dissolved concentration difference calculation unit is used to perform difference calculation based on the gas-liquid dissolved concentration and the saturated dissolved concentration of the target gas in the slurry phase to obtain the dissolved concentration difference.

[0105] The mass transfer mass flux calculation unit is used to calculate the mass transfer flux according to the volume mass transfer coefficient and the difference in dissolved concentration to obtain the mass transfer mass flux of the target gas and the slurry phase.

[0106] The gas-liquid mass transfer source term calculation unit is used to numerically represent the mass transfer between the target gas and the slurry phase according to the mass transfer mass flux and the slurry phase density to obtain the gas-liquid mass transfer source term; wherein the gas-liquid mass transfer source term represents the mass difference caused by gas-liquid mass transfer in the target reaction process.

[0107] In some optional embodiments, the flow field simulation model includes a multiphase flow model, and the physical field equations corresponding to the multiphase flow model include continuity equations of each phase, and the continuity equations of each phase include a slurry phase continuity equation and a gas phase continuity equation; the simulation model establishment module 1210 also includes: The slurry phase continuity equation establishing unit is used to derive the continuity equation based on the slurry phase mass field data, the slurry phase velocity field data and the slurry phase mass transfer source term, and establish the slurry phase continuity equation; wherein the slurry phase mass transfer source term is zero.

[0108] The gas phase continuity equation establishing unit is used to derive the continuity equation for the gas phase mass field data, the gas phase velocity field data and the gas-liquid mass transfer source term, and establish the gas phase continuity equation.

[0109] The continuity equation simultaneous unit is used to obtain the continuity equations of each phase based on the slurry phase continuity equation and the gas phase continuity equation.

[0110] In some optional embodiments, the flow field simulation model includes a multiphase flow model, and the physical field equations corresponding to the multiphase flow model also include momentum balance equations of each phase, and the momentum balance equations of each phase include a slurry phase momentum balance equation and a gas phase momentum balance equation; the simulation model establishment module 1210 also includes: The slurry phase momentum balance equation establishing unit is used to derive the dynamic balance equation based on the slurry phase velocity field data, the slurry phase-gas phase interaction force data and the slurry phase mass transfer momentum source term, and establish the slurry phase momentum balance equation; wherein the slurry phase mass transfer momentum source term is zero.

[0111] The gas phase momentum balance equation establishment unit is used to derive the dynamic balance equation based on the gas phase velocity field data, the gas phase relative momentum transfer data, the gas phase-slurry phase interaction force data and the gas phase mass transfer momentum source term, and establish the gas phase momentum balance equation; among which, the gas phase mass transfer momentum source term is obtained by momentum calculation based on the gas-liquid mass transfer source term.

[0112] The momentum balance equation simultaneous unit is used to obtain the momentum balance equations of each phase based on the slurry phase momentum balance equation and the gas phase momentum balance equation.

[0113] In some optional embodiments, at least one target gas participates in the target reaction process, and the target gas has a corresponding gas-liquid dissolved concentration in the slurry phase, and the gas-liquid dissolved concentration is a scalar; the reaction simulation model includes a gas-liquid mass transfer model, and the physical field equations corresponding to the gas-liquid mass transfer model include scalar transport equations; the simulation model establishment module 1210 also includes: The gas-liquid mass transfer calculation unit is used to perform gas-liquid mass transfer calculation according to the gas-liquid dissolved concentration and the saturated dissolved concentration of the target gas in the slurry phase to obtain the gas-liquid mass transfer source term of the target gas.

[0114] The chemical reaction calculation unit is used to calculate the mass change caused by the target reaction process based on the gas-liquid dissolved concentration and the concentration of the reaction components other than the target gas, and obtain the chemical reaction source term of the target gas.

[0115] The equilibrium simultaneous unit is used to simultaneously balance the gas-liquid mass transfer source term, the chemical reaction source term and the concentration field data of the target gas in the slurry phase to obtain the scalar transport equation.

[0116] In some optional embodiments, the chemical reaction calculation unit includes: The reaction rate calculation subunit is used to calculate the reaction rate according to the gas-liquid solution concentration of the target gas and the concentration of the reaction components in the target reaction process to obtain the target reaction rate.

[0117] The mass change calculation subunit is used to calculate the mass change of the target gas during the target reaction process according to the slurry phase density, the relative molecular mass of the reaction components and the target reaction rate to obtain the chemical reaction source term.

[0118] The further functional description of each of the above modules and units is the same as that of the above corresponding embodiments and will not be repeated here.

[0119] The numerical simulation device in this embodiment is presented in the form of a functional unit, where the unit refers to an ASIC (Application Specific Integrated Circuit) circuit, a processor and memory that executes one or more software or fixed programs, and / or other devices that can provide the above functions.

[0120] See also Fig.13 , Fig.13 It is a structural diagram of a computer device provided by an embodiment of the present application. As shown in the figure, the computer device includes: one or more processors 10, a memory 20, and an interface for connecting various components, including a high-speed interface and a low-speed interface. Each component uses different buses to communicate with each other, and can be installed on a common motherboard or installed in other ways as needed. The processor can process instructions executed in the computer device, including instructions stored in or on the memory to display the graphical information of the GUI on an external input / output device (such as a display device coupled to the interface). In some optional embodiments, if necessary, multiple processors and / or multiple buses can be used together with multiple memories and multiple memories. Similarly, multiple computer devices can be connected, and each device provides some necessary operations (for example, as a server array, a group of blade servers, or a multi-processor system). Fig.13 A processor 10 is taken as an example.

[0121] The processor 10 may be a central processing unit, a network processor or a combination thereof. The processor 10 may further include a hardware chip. The hardware chip may be a dedicated integrated circuit, a programmable logic device or a combination thereof. The programmable logic device may be a complex programmable logic device, a field programmable gate array, a general purpose array logic or any combination thereof.

[0122] The memory 20 stores instructions executable by at least one processor 10, so that the at least one processor 10 executes the method shown in the above embodiment.

[0123] The memory 20 may include a program storage area and a data storage area, wherein the program storage area may store an operating system, an application required for at least one function; the data storage area may store data created according to the use of the computer device, etc. In addition, the memory 20 may include a high-speed random access memory, and may also include a non-transient memory, such as at least one disk storage device, a flash memory device, or other non-transient solid-state storage device. In some optional embodiments, the memory 20 may optionally include a memory remotely arranged relative to the processor 10, and these remote memories may be connected to the computer device via a network. Examples of the above-mentioned network include, but are not limited to, the Internet, an intranet, a local area network, a mobile communication network, and combinations thereof.

[0124] The memory 20 may include a volatile memory, such as a random access memory; the memory may also include a non-volatile memory, such as a flash memory, a hard disk or a solid state drive; the memory 20 may also include a combination of the above types of memory.

[0125] The computer device further comprises a communication interface 30 for the computer device to communicate with other devices or a communication network.

[0126] The embodiment of the present application also provides a computer-readable storage medium. The above method according to the embodiment of the present application can be implemented in hardware, firmware, or can be implemented as a computer code that can be recorded in a storage medium, or can be implemented as a computer code that is originally stored in a remote storage medium or a non-temporary machine-readable storage medium and will be stored in a local storage medium through a network download, so that the method described herein can be stored in such software processing on a storage medium using a general-purpose computer, a dedicated processor, or programmable or dedicated hardware. Among them, the storage medium can be a magnetic disk, an optical disk, a read-only storage memory, a random access memory, a flash memory, a hard disk or a solid-state hard disk, etc.; further, the storage medium can also include a combination of the above types of memories. It can be understood that a computer, a processor, a microprocessor controller, or programmable hardware includes a storage component that can store or receive software or computer code. When the software or computer code is accessed and executed by a computer, a processor, or hardware, the method shown in the above embodiment is implemented.

[0127] The embodiment of the present application provides a computer program product, which includes computer instructions, which are stored in a computer-readable storage medium. A processor of a computer device reads the computer instructions from the computer-readable storage medium, and the processor executes the computer instructions, so that the computer device executes the method of any embodiment of the present application.

[0128] Although the embodiments of the present application are described in conjunction with the accompanying drawings, those skilled in the art may make various modifications and variations without departing from the spirit and scope of the present application, and such modifications and variations are all within the scope defined by the appended claims.

[0129] The systems, devices, modules or units described in the above embodiments may be implemented by computer chips or entities, or by products with certain functions. A typical implementation device is a computer. Specifically, the computer may be, for example, a personal computer, a laptop computer, a cellular phone, a camera phone, a smart phone, a personal digital assistant, a media player, a navigation device, an email device, a game console, a tablet computer, a wearable device, or a combination of any of these devices.

[0130] For the convenience of description, the above device is described in various units according to their functions. Of course, when implementing the present application, the functions of each unit can be implemented in the same or multiple software and / or hardware.

[0131] Those skilled in the art will appreciate that the embodiments of the present application may be provided as methods, systems, or computer program products. Therefore, the present application may adopt the form of a complete hardware embodiment, a complete software embodiment, or an embodiment combining software and hardware. Moreover, the present application may adopt the form of a computer program product implemented on one or more computer-usable storage media (including but not limited to disk storage, CD-ROM, optical storage, etc.) containing computer-usable program codes.

[0132] The present application is described with reference to the flowcharts and / or block diagrams of the methods, devices (systems), and computer program products according to the embodiments of the present application. It should be understood that each process and / or box in the flowchart and / or block diagram, as well as the combination of the processes and / or boxes in the flowchart and / or block diagram, can be implemented by computer program instructions. These computer program instructions can be provided to a processor of a general-purpose computer, a special-purpose computer, an embedded processor, or other programmable data processing device to generate a machine, so that the instructions executed by the processor of the computer or other programmable data processing device generate instructions for implementing the processes in the flowchart and / or block diagram. Figure 1 A process or multiple processes and / or boxes Figure 1A device that provides the functions specified in a block or multiple blocks.

[0133] These computer program instructions may also be stored in a computer-readable memory capable of directing a computer or other programmable data processing device to operate in a specific manner, so that the instructions stored in the computer-readable memory produce an article of manufacture comprising an instruction device, which implements the process Figure 1 A process or multiple processes and / or boxes Figure 1 A function specified in one or more boxes.

[0134] These computer program instructions can also be loaded onto a computer or other programmable data processing device so that a series of operating steps are executed on the computer or other programmable device to produce a computer-implemented process, thereby providing instructions for implementing the process in the computer or other programmable device. Figure 1 A process or multiple processes and / or boxes Figure 1 The steps for the functions specified in one or more boxes.

[0135] It should also be noted that the terms "include", "comprises" or any other variations thereof are intended to cover non-exclusive inclusion, so that a process, method, commodity or device including a series of elements includes not only those elements, but also other elements not explicitly listed, or also includes elements inherent to such process, method, commodity or device. In the absence of more restrictions, the elements defined by the sentence "comprises a ..." do not exclude the existence of other identical elements in the process, method, commodity or device including the elements.

[0136] Each embodiment in this specification is described in a progressive manner, and the same or similar parts between the embodiments can be referred to each other, and each embodiment focuses on the differences from other embodiments. In particular, for the system embodiment, since it is basically similar to the method embodiment, the description is relatively simple, and the relevant parts can be referred to the partial description of the method embodiment.

[0137] The above is only an embodiment of the present application and is not intended to limit the present application. For those skilled in the art, the present application may have various changes and variations. Any modification, equivalent replacement, improvement, etc. made within the spirit and principle of the present application should be included in the scope of the claims of the present application.

[0138] Although the embodiments of the present application have been described in conjunction with the accompanying drawings, those skilled in the art may make various modifications and variations without departing from the spirit and scope of the present application, and such modifications and variations are all within the scope defined by the appended claims.

Claims

1. A numerical simulation method, characterized in that: The method comprises: Establishing a numerical simulation model; wherein the numerical simulation model is used to numerically simulate a target reaction process for synthesizing a target product, the numerical simulation model includes a flow field simulation model and a reaction simulation model, and the numerical simulation model corresponds to an initial reaction dynamic condition; Based on the initial reaction dynamic conditions, a first set of physical field equations corresponding to the flow field simulation model and a second set of physical field equations corresponding to the reaction simulation model are fully coupled and solved to obtain a flow field update simulation result; When the flow field update simulation result satisfies the flow field stability condition, the second physical field equation group is solved separately based on the flow field update simulation result to obtain a flow field stability simulation result; When the flow field stabilization simulation result satisfies the flow field update condition, the flow field stabilization simulation result is used as the initial reaction dynamic condition, and the steps of fully coupling solving the first physical field equation group and the second physical field equation group, and separately solving the second physical field equation group are repeated until the target reaction process is completed.

2. The method according to claim 1, characterized in that The fully coupled solution of the first physical field equation group corresponding to the flow field simulation model and the second physical field equation group corresponding to the reaction simulation model to obtain the flow field update simulation result includes: Combining the first physical field equations and the second physical field equations to obtain a flow field update equation group; Using the first time step to perform a fully coupled solution on the flow field update equation group to obtain the flow field update simulation result; The flow field update simulation result is input into the flow field update equation group as an initial condition, and the process of fully coupling solving the flow field update equation group is repeatedly performed until the flow field update simulation result satisfies the flow field stability condition.

3. The method according to claim 2, characterized in that The step of separately solving the second set of physical field equations based on the flow field update simulation result to obtain a flow field stability simulation result includes: The second physical field equations are solved separately using a second time step to obtain the flow field stability simulation result; wherein the second time step is longer than the first time step; The flow field stabilization simulation result is input into the second physical field equation group as an initial condition, and the process of separately solving the second physical field equation group is repeated until the flow field stabilization simulation result meets the flow field update condition.

4. The method according to claim 1, characterized in that: At least one target gas participates in the target reaction process, and the target gas has a corresponding gas-liquid dissolved concentration in the slurry phase, and the gas-liquid dissolved concentration is a scalar; the method further includes: Performing a difference calculation based on the gas-liquid dissolved concentration and the saturated dissolved concentration of the target gas in the slurry phase to obtain a dissolved concentration difference; Calculating the mass transfer flux according to the volumetric mass transfer coefficient and the difference in dissolved concentration to obtain the mass transfer mass flux of the target gas and the slurry phase; The mass transfer between the target gas and the slurry phase is numerically represented according to the mass transfer mass flux and the slurry phase density to obtain a gas-liquid mass transfer source term; wherein the gas-liquid mass transfer source term represents the mass difference caused by gas-liquid mass transfer in the target reaction process.

5. The method according to claim 4, characterized in that The flow field simulation model includes a multiphase flow model, and the physical field equations corresponding to the multiphase flow model include continuity equations of each phase, and the continuity equations of each phase include a slurry phase continuity equation and a gas phase continuity equation; The continuity equations of each phase are obtained in the following way: The continuity equation is derived based on the slurry phase mass field data, the slurry phase velocity field data and the slurry phase mass transfer source term to establish the slurry phase continuity equation; wherein the slurry phase mass transfer source term is zero; Derivation of the continuity equation based on the gas phase mass field data, the gas phase velocity field data and the gas-liquid mass transfer source term to establish the gas phase continuity equation; The continuity equations of the phases are obtained according to the slurry phase continuity equation and the gas phase continuity equation.

6. The method according to claim 4, characterized in that The flow field simulation model includes a multiphase flow model, and the physical field equations corresponding to the multiphase flow model also include momentum balance equations of each phase, and the momentum balance equations of each phase include a slurry phase momentum balance equation and a gas phase momentum balance equation; The momentum balance equations of each phase are obtained by the following method: The dynamic balance equation is derived based on the slurry phase velocity field data, the slurry relative flow momentum transmission data, the slurry phase-gas phase interaction force data and the slurry phase mass transfer momentum source term to establish the slurry phase momentum balance equation; wherein the slurry phase mass transfer momentum source term is zero; The dynamic balance equation is derived based on the gas phase velocity field data, the gas phase relative momentum transfer data, the gas phase-slurry phase interaction force data and the gas phase mass transfer momentum source term to establish the gas phase momentum balance equation; wherein the gas phase mass transfer momentum source term is obtained by momentum calculation based on the gas-liquid mass transfer source term; The momentum balance equations of each phase are obtained according to the slurry phase momentum balance equation and the gas phase momentum balance equation.

7. The method according to claim 1, characterized in that At least one target gas participates in the target reaction process, and the target gas has a corresponding gas-liquid dissolved concentration in the slurry phase, and the gas-liquid dissolved concentration is a scalar; the reaction simulation model includes a gas-liquid mass transfer model, and the physical field equations corresponding to the gas-liquid mass transfer model include scalar transport equations; The scalar transport equation is obtained as follows: Performing gas-liquid mass transfer calculation according to the gas-liquid dissolved concentration and the saturated dissolved concentration of the target gas in the slurry phase to obtain a gas-liquid mass transfer source term of the target gas; Based on the gas-liquid dissolved concentration and the concentration of the reaction components other than the target gas, the mass change caused by the target reaction process is calculated to obtain a chemical reaction source term of the target gas; The gas-liquid mass transfer source term, the chemical reaction source term and the concentration field data of the target gas in the slurry phase are subjected to gas-liquid mass transfer equilibrium to obtain the scalar transport equation.

8. The method according to claim 7, characterized in that The chemical reaction source term is obtained by: Calculating the reaction rate according to the gas-liquid solution concentration of the target gas and the concentration of the reaction components in the target reaction process to obtain a target reaction rate; The mass change of the target gas during the target reaction is calculated according to the slurry phase density, the relative molecular mass of the reaction components and the target reaction rate to obtain the chemical reaction source term.

9. A numerical simulation device, characterized in that: The device comprises: A simulation model building module is used to build a numerical simulation model; wherein the numerical simulation model is used to numerically simulate the target reaction process of synthesizing the target product, the numerical simulation model includes a flow field simulation model and a reaction simulation model, and the numerical simulation model corresponds to the reaction dynamic initial conditions; A flow field update simulation module, used for performing fully coupled solutions to a first set of physical field equations corresponding to the flow field simulation model and a second set of physical field equations corresponding to the reaction simulation model based on the reaction dynamic initial conditions, to obtain a flow field update simulation result; A flow field stabilization simulation module, used for separately solving the second physical field equations based on the flow field update simulation result to obtain a flow field stabilization simulation result when the flow field update simulation result satisfies the flow field stabilization condition; An iterative simulation reaction module is used to use the flow field stability simulation result as the reaction dynamic initial condition when the flow field stability simulation result meets the flow field update condition, and repeatedly execute the steps of fully coupling solving the first physical field equation group and the second physical field equation group, and solving the second physical field equation group separately until the target reaction process is completed.

10. A computer device, characterized in that: include: A memory and a processor, wherein the memory and the processor are communicatively connected to each other, the memory stores computer instructions, and the processor executes the method according to any one of claims 1 to 8 by executing the computer instructions.

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