Molecular management-based radial flow fixed bed reactor device potential analysis method

Abstract

The present application provides a kind of based on molecular management's radial flow fixed bed reactor device potential analysis method, the method comprises: obtaining molecular level reaction process model;Molecular level reaction process model includes molecular composition model, molecular reaction dynamics model, catalyst deactivation model and radial flow fixed bed reactor model;Using molecular level reaction process model, the reaction process of actual radial flow fixed bed reactor device is simulated, and product composition property and device energy consumption prediction result are obtained;Based on prediction result, the production potential of actual radial flow fixed bed reactor device is quantitatively analyzed, and quantitative analysis result is obtained, to based on quantitative analysis result and production target, the process parameters of actual radial flow fixed bed reactor device are adjusted and optimized.The present application can improve the raw material utilization rate and product value of production device, provide guidance for the production strategy of device upgrading and efficiency improvement, and be beneficial to improve the scientific and fine management of production.

Description

Technical Field

[0001] This invention relates to the field of petroleum processing technology, and in particular to a potential analysis method for radial flow fixed-bed reactor devices based on molecular management. Background Technology

[0002] Molecular management technology involves understanding the composition and transformation laws of petroleum at the molecular level, establishing molecular-level logistics and process models, and achieving efficient and precise optimization of petroleum processing. Related concepts include "molecular refining," "petroleum omics," and "petroleum molecular engineering."

[0003] ExxonMobil was the first company to deploy molecular management technology, beginning its research and application in the 1980s. At the beginning of this century, ExxonMobil established a molecular management project team composed of experts from multiple fields, aiming to develop petroleum molecular composition and reaction kinetic models based on molecular management technology and apply them to production scheduling systems and online control systems, providing solutions for accurate feedstock selection, product blending, and supply chain optimization. Professor Klein's research group at the University of Delaware began research on petroleum composition and kinetic models based on molecular management technology in the 1990s. Around 2000, the French Petroleum Institute developed petroleum fraction composition models and models for catalytic cracking, catalytic reforming, and catalytic hydrogenation based on molecular management principles. Around 2000, the University of Manchester began research on molecular-level composition and process models for light petroleum fractions and their processing and blending processes. In addition, companies such as BP, JPEC (Japan Petroleum Energy Center), and Aspen Tech have all deployed and researched molecular management technology.

[0004] Molecular management technology is a cutting-edge technology in the petroleum refining industry, and its application is already on the agenda. Its essence lies in understanding and optimizing petroleum processing at the molecular level. The content of its research constantly changes with the development of the petrochemical industry and production needs, with the ultimate goal of achieving full-process simulation and optimization of the refining process. Therefore, the application of molecular management technology will greatly improve the accuracy of refining process models, providing reliable technical support for industrial design, process optimization, and production scheduling.

[0005] In petrochemical production, reactors are the sites of chemical reactions and are core equipment in the process flow. Fixed-bed reactors are a widely used type of equipment in the petrochemical industry. Fixed-bed reactors can be broadly classified into axial-flow fixed-bed reactors and radial-flow fixed-bed reactors. Compared to traditional axial-flow fixed-bed reactors, radial-flow fixed-bed reactors have advantages such as larger flow area, lower bed pressure drop for the same residence time, more uniform fluid distribution, and lower catalyst pulverization. They are suitable for gas-solid two-phase catalysis and gas separation, and are energy-efficient and highly effective reactors. They are widely used in the petrochemical and other chemical industries, such as in catalytic reforming, desulfurization and carbon monoxide conversion, oxidative dehydrogenation, toluene disproportionation, and ethylbenzene dehydrogenation processes.

[0006] With the deepening research on radial flow fixed-bed reactors, the modeling of radial flow fixed-bed reactors based on molecular management and its application to the potential analysis of the equipment is still in its infancy. Therefore, developing a process model of radial flow fixed-bed reactors based on molecular management, and simulating the process based on this model, will enable more accurate prediction of product composition and properties. This has important guiding significance for the operation optimization, potential exploration, and efficiency improvement of radial flow fixed-bed reactor equipment. Summary of the Invention

[0007] This invention provides a molecularly managed radial flow fixed-bed reactor potential analysis method to address the lack of research on potential analysis of radial flow fixed-bed reactors in the prior art. This molecularly managed radial flow fixed-bed reactor potential analysis can more accurately predict product composition and properties, which is beneficial for operation optimization, potential tapping and efficiency improvement of radial flow fixed-bed reactors.

[0008] This invention provides a potential analysis method for a radial flow fixed-bed reactor based on molecular management, the method comprising: Obtain a molecular-level reaction process model; the molecular-level reaction process model includes a molecular composition model, a molecular reaction kinetics model, a catalyst deactivation model, and a radial flow fixed-bed reactor model; Using the molecular-level reaction process model, the reaction process of an actual radial flow fixed-bed reactor was simulated to obtain predicted results of product composition and properties and predicted results of device energy consumption. Based on the predicted product composition and properties and the predicted device energy consumption, the production potential of the actual radial flow fixed bed reactor device is quantitatively analyzed to obtain the quantitative analysis results. Based on the quantitative analysis results and production targets, the process parameters of the actual radial flow fixed bed reactor device are adjusted and optimized.

[0009] According to the present invention, a potential analysis method for radial flow fixed-bed reactor devices based on molecular management is provided, wherein the molecular composition model is constructed in the following manner: A hybrid framework of structural unit-bond-electric matrix is ​​used to digitally represent the target molecules involved in the molecular-level reaction process model, obtain the digital codes corresponding to the target molecules, and calculate the molecular properties of the target molecules using the group contribution method. The molecular composition of each stream in the actual radial flow fixed bed reactor process is detected, and a molecular library is generated.

[0010] According to the present invention, a potential analysis method for a radial flow fixed-bed reactor device based on molecular management is provided, wherein the molecular dynamics model is constructed in the following manner: Obtain a reaction rule base; the reaction rule base includes reaction rules at multiple pathway levels based on molecular reaction mechanisms; Obtain multiple reactant molecules for the actual reaction, and for each reactant molecule, traverse the reaction rule library to determine the reaction rule that matches the reactant molecule; The reactant molecules are simulated to undergo chemical reactions according to matching reaction rules to generate product molecules, thereby generating a molecular reaction network based on the reactant molecules and the product molecules; Based on the molecular reaction network, the transformation relationship between reactant molecules and product molecules is determined. Based on the transformation relationship between the reactant molecules and product molecules, the reaction rate expression of the reaction system is determined, and a molecular dynamics model is obtained.

[0011] According to the present invention, a potential analysis method for a radial flow fixed-bed reactor device based on molecular management is provided. The catalyst deactivation model is used to characterize the effect of catalyst deactivation on the reaction rate. The catalyst deactivation model is constructed based on the relationship between the catalyst bed position and the catalyst deactivation factors.

[0012] According to the present invention, a potential analysis method for a radial flow fixed-bed reactor device based on molecular management is provided, wherein the radial flow fixed-bed reactor model is used for: Obtain the process conditions of an actual radial flow fixed-bed reactor; the process conditions include at least the feed flow rate, reactant molecular composition, inlet temperature, and inlet pressure; Under the stated process conditions, a genetic algorithm is used to regress the reaction kinetic parameters, and the optimized reaction kinetic parameters and adsorption parameters are obtained when the objective function reaches its minimum value; wherein, the objective function is constructed based on the difference between the reactor model prediction value and the experimental value of the reaction device; Based on the optimized reaction kinetics and adsorption parameters, the product flow rate, product molecular composition, outlet temperature, and outlet pressure are output.

[0013] According to the present invention, a potential analysis method for a radial flow fixed-bed reactor device based on molecular management is provided, wherein the molecular-level reaction process model is further constructed based on a separation unit model; the separation unit model is constructed in the following manner: Calculate the phase equilibrium of the molecular system in the radial flow fixed bed reactor model during the reaction process, and construct a phase equilibrium model; By combining the structural characteristics of the actual separation device with the phase equilibrium model, a separation unit model is obtained.

[0014] This invention also provides a potential analysis device for a radial flow fixed-bed reactor based on molecular management, comprising: The model acquisition module is used to acquire molecular-level reaction process models; the molecular-level reaction process models include molecular composition models, molecular reaction kinetic models, catalyst deactivation models, and radial flow fixed-bed reactor models. The reaction simulation module is used to simulate the reaction process of an actual radial flow fixed bed reactor using the molecular-level reaction process model, and to obtain the predicted results of product composition and properties and the predicted results of device energy consumption. The quantitative analysis module is used to perform quantitative analysis on the production potential of the actual radial flow fixed bed reactor based on the predicted product composition properties and the predicted device energy consumption, and to obtain quantitative analysis results. Based on the quantitative analysis results and production targets, the process parameters of the actual radial flow fixed bed reactor are adjusted and optimized.

[0015] The present invention also provides an electronic device, including a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the processor executes the computer program to implement the potential analysis method for a molecularly managed radial flow fixed bed reactor device as described above.

[0016] The present invention also provides a non-transitory computer-readable storage medium having a computer program stored thereon, which, when executed by a processor, implements the potential analysis method for a molecularly managed radial flow fixed-bed reactor device as described above.

[0017] The present invention also provides a computer program product, including a computer program that, when executed by a processor, implements the potential analysis method for a radial flow fixed bed reactor device based on molecular management as described above.

[0018] This invention provides a molecular-managed radial flow fixed-bed reactor potential analysis method. By coupling a molecular composition model, a molecular reaction kinetics model, a catalyst deactivation model, and a radial flow fixed-bed reactor model, a molecular-level reaction process model is developed. Simulating the reaction process of an actual radial flow fixed-bed reactor based on this molecular-level model allows for rapid simulation of plant production and evaluation of oil properties. It also enables more accurate prediction of product composition and plant energy consumption, facilitating operational optimization, potential development, and efficiency improvement. Furthermore, the production potential of the actual radial flow fixed-bed reactor is quantitatively analyzed using the predicted product composition and energy consumption results. Based on these results, the process parameters of the actual radial flow fixed-bed reactor can be adjusted and optimized for different production targets. This improves raw material utilization and product value, providing guidance for production strategies aimed at improving plant quality and efficiency, enhancing enterprise economic benefits, and ultimately promoting more scientific and refined production management. Attached Figure Description

[0019] To more clearly illustrate the technical solutions in this invention or the prior art, the drawings used in the description of the embodiments or the prior art will be briefly introduced below. Obviously, the drawings described below are some embodiments of this invention. For those skilled in the art, other drawings can be obtained from these drawings without creative effort.

[0020] Figure 1 This is a schematic flowchart of the potential analysis method for a radial flow fixed-bed reactor device based on molecular management provided in an embodiment of the present invention.

[0021] Figure 2 This is a schematic diagram of the basic structure of the radial flow fixed bed reactor provided in an embodiment of the present invention.

[0022] Figure 3 These are schematic diagrams of different types of radial flow fixed bed reactors provided in embodiments of the present invention.

[0023] Figure 4 This is a schematic diagram of the molecular-level reaction process model construction and simulation process provided in the embodiments of the present invention.

[0024] Figure 5 This is a schematic diagram of the catalytic reforming reaction process provided in an embodiment of the present invention.

[0025] Figure 6 This is a schematic diagram of the potential analysis device for a radial flow fixed bed reactor based on molecular management provided in an embodiment of the present invention.

[0026] Figure 7This is a schematic diagram of the structure of the electronic device provided in an embodiment of the present invention. Detailed Implementation

[0027] To make the objectives, technical solutions, and advantages of this invention clearer, the technical solutions of this invention will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only some, not all, of the embodiments of this invention. All other embodiments obtained by those skilled in the art based on the embodiments of this invention without creative effort are within the scope of protection of this invention.

[0028] In the description of embodiments of the present invention, the terms "comprising," "including," or any other variations thereof are intended to cover a non-exclusive inclusion, such that a process, method, article, or apparatus that comprises a list of elements includes not only those elements but also other elements not expressly listed, or elements inherent to such a process, method, article, or apparatus. Those skilled in the art will understand the specific meaning of the above terms in this invention according to the specific circumstances.

[0029] Figure 1 This is a schematic flowchart of the potential analysis method for a radial flow fixed-bed reactor device based on molecular management, provided in an embodiment of the present invention. (Refer to...) Figure 1 This invention provides a method for potential analysis of a radial flow fixed-bed reactor based on molecular management, the method specifically including the following steps: Step 101: Obtain a molecular-level reaction process model; the molecular-level reaction process model includes a molecular composition model, a molecular reaction kinetics model, a catalyst deactivation model, and a radial flow fixed-bed reactor model.

[0030] It should be noted that the execution subject of the potential analysis method for a radial flow fixed-bed reactor device based on molecular management provided in this embodiment of the invention can be an electronic device, a component in an electronic device, an integrated circuit, or a chip. The electronic device can be a mobile electronic device or a non-mobile electronic device. For example, a mobile electronic device can be a mobile phone, tablet computer, laptop computer, PDA, wearable device, ultra-mobile personal computer (UMPC), netbook, or personal digital assistant (PDA), etc., while a non-mobile electronic device can be a server, network attached storage (NAS), personal computer (PC), television (TV), ATM, or self-service machine, etc. This embodiment of the invention does not specifically limit the specific implementation of these methods.

[0031] In this embodiment of the invention, a radial flow fixed bed reactor model can be established based on the reaction characteristics and structural features of the radial flow fixed bed reactor. The molecular composition model, molecular reaction kinetics model, and catalyst deactivation model are coupled with the radial flow fixed bed reactor model to establish a molecular-level reaction process model (i.e., a radial flow fixed bed reactor process model based on molecular management). The molecular-level reaction process model is used to simulate the reaction process of the actual radial flow fixed bed reactor device under real-time feed and process parameters (i.e., simulation of the radial flow fixed bed reactor reaction process based on raw materials and process conditions). By comparing the simulation data, the production potential of the radial flow fixed bed reactor device can be quantitatively analyzed.

[0032] This invention, through a molecular-level reaction process model, simulates the reaction process based on the device feed data, thereby enabling quantitative analysis of the potential of the radial flow fixed bed reactor device. This is beneficial for improving raw material utilization and product value, and achieving cost reduction and efficiency improvement of the device.

[0033] Figure 2 This is a schematic diagram of the basic structure of the radial flow fixed bed reactor provided in an embodiment of the present invention. Figure 2 (a) is a front view of the radial flow fixed bed reactor. Figure 2 (b) is a structural cross-sectional view of the radial flow fixed-bed reactor. (Refer to...) Figure 2 A radial flow fixed bed reactor may include a reactor shell 10, a distributor 20, a central tube cap 30, a catalyst 40, a central tube 50, and a sector tube 60. By feeding raw materials into the radial flow fixed bed reactor through the inlet for chemical reaction, the reactor can output products after the reaction is complete.

[0034] Step 102: Using the molecular-level reaction process model, the reaction process of the actual radial flow fixed bed reactor device is simulated to obtain the predicted results of product composition and properties and the predicted results of device energy consumption.

[0035] In this embodiment of the invention, the reaction process of an actual radial flow fixed bed reactor industrial device can be simulated using a molecular-level reaction process model (i.e., a molecular-managed radial flow fixed bed reactor reaction process model) based on the processing volume and product property requirements. This allows for the prediction of the product molecular composition and properties, as well as the prediction of the energy consumption of the reaction unit. This enables more accurate prediction of the product composition and properties and the device's energy consumption, which is beneficial for optimizing the operation of the radial flow fixed bed reactor device, tapping its potential, and improving its efficiency.

[0036] Step 103: Based on the predicted product composition properties and the predicted device energy consumption, the production potential of the actual radial flow fixed bed reactor device is quantitatively analyzed to obtain the quantitative analysis results. Based on the quantitative analysis results and production targets, the process parameters of the actual radial flow fixed bed reactor device are adjusted and optimized.

[0037] In this embodiment of the invention, the production potential of the actual radial flow fixed bed reactor can be quantitatively analyzed based on the predicted product composition and energy consumption, i.e., through two dimensions: product properties and energy consumption. The quantitative analysis results can then be used to adjust and optimize the process parameters of the radial flow fixed bed reactor for different production objectives.

[0038] In some embodiments, the quantitative analysis results can be combined with the market price system to achieve multi-dimensional potential analysis of radial flow fixed bed reactor devices.

[0039] This invention simulates the reaction process using a molecular-level reaction process model, enabling simulation and calculation functions. This allows for rapid simulation of equipment production and evaluation of oil properties, thereby improving product quality and reducing equipment energy consumption. Even with fluctuations in raw material properties and market demand, the invention maximizes the equipment's potential, matching the most suitable process conditions to different raw materials to produce products that meet market demands and achieve maximum efficiency.

[0040] This invention develops a molecular-level reaction process model by coupling a molecular composition model, a molecular reaction kinetics model, a catalyst deactivation model, and a radial flow fixed-bed reactor model. By simulating the reaction process of an actual radial flow fixed-bed reactor based on this molecular-level model, the production status of the unit can be rapidly simulated, and the properties of the oil products evaluated. This allows for more accurate prediction of product composition and energy consumption, facilitating operational optimization, potential tapping, and efficiency improvement of the radial flow fixed-bed reactor. Furthermore, the production potential of the actual radial flow fixed-bed reactor is quantitatively analyzed using the predicted product composition and energy consumption results. Based on these results, the process parameters of the actual radial flow fixed-bed reactor can be adjusted and optimized for different production objectives. This improves the raw material utilization rate and product value of the production unit, providing guidance for production strategies that enhance quality and efficiency, thereby increasing the economic benefits of the enterprise and promoting more scientific and refined production management.

[0041] In an alternative embodiment, the molecular composition model can be constructed through the following steps: Step S11: Using a hybrid framework of structural unit-bond-electric matrix, the target molecules involved in the molecular-level reaction process model are digitally represented to obtain the digital codes corresponding to the target molecules, and the molecular properties of the target molecules are calculated using the group contribution method. Step S12: Obtain the molecular composition detection results of each stream during the reaction process of the actual radial flow fixed bed reactor device, and generate a molecular library.

[0042] In this embodiment of the invention, a structural unit-bond electron matrix (SU-BEM) hybrid framework can be used to represent all molecules involved in the molecular-level reaction process model, thereby realizing the digital expression of molecules and obtaining their physicochemical properties.

[0043] In some embodiments, all molecules (i.e., target molecules) involved in the molecular-level reaction process model can first be digitally represented based on the structural unit-bond-electric matrix framework. Then, a molecular library can be formed based on the molecular composition detection results of the stream during the radial flow fixed-bed reactor reaction. After digitally representing all molecules, the group contribution method can be used to calculate molecular properties for model internal tuning.

[0044] The calculated molecular properties may include basic thermodynamic properties such as boiling point, critical temperature, critical pressure, critical volume, molar volume, eccentricity factor, melting point, Gibbs free energy, standard enthalpy of formation, enthalpy of melting, enthalpy of vaporization, and solubility parameters.

[0045] In some embodiments, a structural unit can refer to a part of a molecule that has a specific function or structural feature. Therefore, dividing a molecule into structural units allows for a clearer understanding of its structural characteristics and functional properties. For example, common structural units in organic molecules include methyl groups (-CH3), carboxyl groups (-COOH), and benzene rings (C6H6). A bond-electric matrix can be a mathematical tool used to describe the electronic properties of chemical bonds in a molecule, thereby quantifying the electronic properties of chemical bonds within the molecule.

[0046] This invention uses a structural unit-bond-electric matrix framework to digitally represent molecules, which can convert the molecular structure and electronic properties into digital data and obtain the corresponding digital code of the molecule. This simplifies the complex molecular structure and properties into a set of digital features, making it easier to process and analyze on a computer and providing a foundation for subsequent analysis and modeling.

[0047] In some embodiments, a stream can refer to the material flowing in the reactor whose molecular composition changes as the reaction proceeds. In a radial flow fixed-bed reactor, reactants can undergo chemical reactions through a catalyst bed to generate products. During this process, reactants, intermediate products, and final products can form different streams. For example, in petroleum cracking, after crude oil enters a radial flow fixed-bed reactor, it can gradually crack into various small-molecule hydrocarbons, and the materials obtained at different stages can constitute different streams.

[0048] In some embodiments, the molecular composition detection results may include information such as the types and contents of different molecules in the streams. The molecular composition of each stream in a radial flow fixed-bed reactor can be detected using experimental analytical methods such as gas chromatography and mass spectrometry to obtain the molecular composition detection results of each stream during the reaction process of the actual radial flow fixed-bed reactor device.

[0049] In some embodiments, the molecular library can be used to record information such as the digital codes of multiple molecules, the molecules present in each stream during the reaction process, and their characteristics.

[0050] In an alternative embodiment, the molecular dynamics model can be constructed through the following steps: Step S21: Obtain the reaction rule base; the reaction rule base includes reaction rules at multiple pathway levels based on molecular reaction mechanisms; Step S22: Obtain multiple reactant molecules for the actual reaction; for each reactant molecule, traverse the reaction rule library to determine the reaction rule that matches the reactant molecule. Step S23: The reactant molecules are simulated to undergo a chemical reaction according to the matching reaction rules to generate product molecules, so as to generate a molecular reaction network based on the reactant molecules and the product molecules; Step S24: Based on the molecular reaction network, determine the transformation relationship between reactant molecules and product molecules; Step S25: Based on the transformation relationship between the reactant molecules and product molecules, determine the reaction rate expression of the reaction system and obtain the molecular dynamics model.

[0051] In some embodiments, based on the characteristics of raw materials, product characteristics, and reaction mechanisms, the reaction mechanisms can be investigated in complex molecular reaction systems. Molecular transformation rules (routes) can be determined according to the reaction mechanisms and reaction laws, thereby establishing path-level reaction rules and forming a reaction rule library containing multiple reaction rules.

[0052] Multiple reactant molecules for actual reactions can be obtained, and all reaction rules in the reaction rule library can be traversed. Each reactant molecule is matched with a reaction rule in the reaction rule library. When a reactant molecule with certain characteristics meets the reaction conditions defined by the reaction rule, the reaction rule that matches the reactant molecule is determined. This allows the reactant molecule to undergo a chemical reaction simulation according to the matched reaction rule (i.e., as long as the reactant molecule meets the requirements of the reaction rule, it can undergo the corresponding reaction), generating product molecules and thus generating a reaction network.

[0053] For example, suppose a reaction rule defines a condensation reaction between a hydroxyl molecule and an aldehyde molecule to produce an ester molecule. Both reactant molecules containing hydroxyl groups and reactant molecules containing aldehyde groups satisfy the reaction conditions defined by this rule, and therefore can undergo the corresponding reaction according to this rule.

[0054] In some embodiments, a reaction network can refer to the set of all possible reaction pathways and products during a reaction process, used to illustrate the entire transformation process from reactants to products (including intermediates and byproducts). By analyzing reaction networks, embodiments of the present invention enable molecular-level reaction process models to understand the changes in molecules during the reaction process, the selectivity of reaction pathways, and the diversity of products, which is beneficial for optimizing reaction conditions and improving product quality and yield.

[0055] A reaction kinetic model can be a mathematical model describing the rate and process of a chemical reaction. It can include factors such as reaction rate expressions, reaction pathways, and reaction conditions, thereby predicting the progress of a chemical reaction and the distribution of products. In this embodiment of the invention, reactant molecules can generate a reaction network based on reaction rules to obtain the transformation relationship between reactant and product molecules. Through the reaction network, a suitable reaction rate equation (i.e., reaction rate expression) can be selected for the reaction system to construct a molecular-level reaction kinetic model, thus transforming a complex molecular reaction network into a corresponding kinetic model.

[0056] In an optional embodiment, the catalyst deactivation model can be used to characterize the effect of catalyst deactivation on the reaction rate, and the catalyst deactivation model is constructed based on the relationship between the catalyst bed position and the catalyst deactivation factors.

[0057] In some embodiments, the activity of the catalyst will decrease continuously as the operating time increases. Therefore, a catalyst activity factor and a rate factor can be introduced into the reaction rate equation, and the catalyst deactivation factor can be multiplied with the reaction rate factor to characterize the effect of catalyst deactivation on the reaction rate and correct the reaction rate.

[0058] Specifically, based on the reaction mechanism of the reaction process, the carbon deposition pattern on the catalyst surface can be summarized to establish a catalyst deactivation model, thereby correcting the reaction rate through the catalyst deactivation model. During the reaction process, factors such as coke deposition or poisoning on the catalyst can lead to a reduction in the number of active sites, resulting in decreased catalyst activity and a slower reaction rate. Therefore, in this embodiment of the invention, the infinitesimal element method can be used to differentiate the catalyst bed in the radial direction, combining the catalyst bed position with the catalyst deactivation factors, and combining industrial data for parameter fitting and correction to obtain a catalyst deactivation model.

[0059] One approach is to correlate the catalyst bed location with the coke content: Where C% is the coke content, h is the catalyst bed position, g is a constant used to characterize the initial activity of the catalyst, and k is the catalyst deactivation rate constant.

[0060] In an optional embodiment, the radial flow fixed-bed reactor model can be used for: Obtain the process conditions of an actual radial flow fixed-bed reactor; the process conditions include at least the feed flow rate, reactant molecular composition, inlet temperature, and inlet pressure; Under the stated process conditions, a genetic algorithm is used to regress the reaction kinetic parameters, and the optimized reaction kinetic parameters and adsorption parameters are obtained when the objective function reaches its minimum value; wherein, the objective function is constructed based on the difference between the reactor model prediction value and the experimental value of the reaction device; Based on the optimized reaction kinetics and adsorption parameters, the product flow rate, product molecular composition, outlet temperature, and outlet pressure are output.

[0061] Figure 3 These are schematic diagrams of different types of radial flow fixed bed reactors provided in embodiments of the present invention. Figure 3 (a) is a schematic diagram of a radial flow fixed-bed reactor with CP-Z flow pattern. Figure 3 (b) is a schematic diagram of a radial flow fixed-bed reactor with CF-Z flow pattern. Figure 3 (c) is a schematic diagram of a radial flow fixed-bed reactor with CP-π flow pattern. Figure 3 (d) is a schematic diagram of a radial flow fixed-bed reactor with CF-π flow pattern. (Refer to...) Figure 3In this embodiment of the invention, based on the flow direction of the fluid within the bed and the flow direction of the fluid in the annular channel and the central tube, four types of radial flow reactors can be obtained. Radial flow fixed-bed reactors can be classified into centripetal (CP) and centrifugal (CF) flow types according to the flow direction of the fluid within the bed; and into Z-flow and π-flow types according to the different directions of fluid flow through the annular channel and the central tube. Z-flow occurs when the fluid in the annular channel and the central tube flows in the same axial direction, while π-flow occurs when the fluid flows in opposite axial directions. Therefore, there are four types of radial flow reactors.

[0062] The radial flow fixed bed reactor used in the embodiments of the present invention can be one of the four types of radial flow reactors mentioned above.

[0063] In this embodiment of the invention, a molecular composition model, a molecular-level reaction kinetics model, and a catalyst deactivation model can be coupled together in a radial flow fixed-bed reactor model to obtain a molecular-level reaction process model. After the radial flow fixed-bed reactor model is constructed, process conditions such as feed flow rate, reactant molecular composition, inlet temperature, and inlet pressure from the actual reaction device can be input into the model (i.e., the process conditions of the actual reaction device are mapped to the constructed reactor model to simulate the process conditions of the actual reaction device). A genetic algorithm is used to regress the reaction kinetic parameters. When the objective function reaches its minimum value, the optimized reaction kinetic parameters and adsorption parameters are obtained, thus completing the regression of the reaction kinetic parameters.

[0064] In some embodiments, the objective function can be: ; where y cal This is the reactor model prediction, y exp These are the experimental values ​​from the reaction apparatus, and obj is the objective function value.

[0065] In some embodiments, after the total feed is input into the reactor model, the reactor can be differentiated radially. After the feed molecules traverse the reaction rules, a corresponding reaction network is generated. This network is then transformed into a set of reaction kinetic differential equations based on the rate equation, constructing a radial flow fixed-bed reaction molecular-level kinetic model. After coupling with a catalyst deactivation model, the product molecular composition and flow rate of each micro-element are calculated using the reactor model. The outlet temperature and pressure of each micro-element are then updated as the inlet information for the next micro-element (i.e., the output of the previous micro-element is used as the input of the next micro-element). The radial flow fixed-bed reactor calculation is complete when the distance between the micro-element and the center is equal to the inner diameter of the catalyst bed. The reactor model calculation is complete when the total length of the micro-element traversed by the material is equal to the length of the catalyst bed in the radial flow fixed-bed reactor. The output of the reaction product flow rate, molecular composition, outlet temperature, and outlet pressure is then output.

[0066] In an optional embodiment, the molecular-level reaction process model is further constructed based on a separation unit model; the separation unit model can be constructed through the following steps: Step S31: Calculate the phase equilibrium of the molecular system in the radial flow fixed bed reactor model during the reaction process, and construct a phase equilibrium model; Step S32: Combine the structural characteristics of the actual separation device with the phase balance model to obtain the separation unit model.

[0067] In this embodiment of the invention, the data items and data sources required for constructing the separation unit model can be clearly defined, and the separation unit model can be established. Optionally, the separation unit model can be applied to either a plate tower or a packed tower.

[0068] Phase equilibrium models can be categorized into single-stage and multi-stage models. A single-stage phase equilibrium model refers to a simple separation process conducted within a single operating unit (e.g., a flash tank), where rapid decompression of the mixture leads to the evaporation of some components, thus achieving separation. Multi-stage phase equilibrium models involve more complex separation processes (e.g., distillation columns), which can achieve finer separation through multiple theoretical or actual plates. Each plate can be viewed as a phase equilibrium operating unit, where a redistribution of the gas and liquid phases occurs as the mixture passes through each plate.

[0069] In some embodiments, the phase equilibrium of the molecular system during the reaction process in a radial flow fixed-bed reactor can be calculated, and single-stage and multi-stage phase equilibrium models can be constructed to form models of flash tanks and distillation columns. The phase equilibrium models (i.e., the flash tank and distillation column models) can be combined with the structural characteristics of the actual separation device to complete the model construction of key separation tanks (i.e., flash tanks) and fractionation columns (i.e., distillation columns), resulting in separation unit models. In the distillation column model, accurate plate-by-plate heat balance, phase balance, and material balance calculations can be achieved to accurately predict the molecular orientation in each separation unit.

[0070] Figure 4 This is a schematic diagram of the molecular-level reaction process model construction and simulation process provided in an embodiment of the present invention. (Refer to...) Figure 4In some embodiments, the molecular-level reaction process model may include the construction of a molecular composition model, a molecular reaction network model, a molecular-level reaction kinetic model, a catalyst deactivation model, and a radial flow fixed-bed reactor model. First, the raw materials and products are obtained. A hybrid framework of structural unit-bond-electric matrix (SU-BEM) is used to represent all molecules involved in the molecular-level reaction process model, achieving digital expression of molecules and obtaining their physicochemical properties. Based on the characteristics of the raw materials and products and the reaction mechanism, path-level reaction rules are established. Raw material molecules can generate a molecular reaction network according to the reaction rules, obtaining the transformation relationship between reactants and products. Based on this, a suitable reaction rate equation is selected for the reaction system, and a molecular-level reaction kinetic model is constructed. For the reaction mechanism of the reaction process, the carbon accumulation law on the catalyst surface is summarized, and a catalyst deactivation model is established. Considering the reaction characteristics and the structural characteristics of the radial flow fixed-bed reactor, a radial flow fixed-bed reactor model is established, and the molecular-level reaction kinetic model, catalyst deactivation model, and radial flow fixed-bed reactor model are coupled. The data items and data sources required for the construction of the separation unit model are identified, and a separation unit model is established. The various models are coupled to establish a molecular-level reaction process model (i.e., a molecularly managed radial flow fixed-bed reactor reaction process model) for reaction process simulation, obtaining product composition and reaction unit energy consumption.

[0071] In this embodiment of the invention, a molecular-level process simulation-based potential quantitative analysis method for radial flow fixed-bed reactor devices is employed. This method analyzes the potential of reforming units based on factors such as raw materials, catalyst activity, process conditions, and energy consumption, thereby improving unit efficiency. Molecular-level process simulation is primarily based on molecular-level reaction process models, which specifically include molecular composition models, molecular-level reaction kinetic models, catalyst deactivation models, and radial flow fixed-bed reactor models. By simulating the molecular-level reaction processes of the radial flow fixed-bed reactor device, a molecular-level potential quantitative analysis method for radial flow fixed-bed reactor devices is formed. This embodiment of the invention can quantitatively analyze the potential of the reactor device from multiple dimensions, including raw materials, catalysts, and process parameters, based on the actual operating conditions of the reactor device. It boasts high accuracy, short response time, low computational cost, and high applicability to actual production. Through multi-dimensional analysis, the improvement potential of the radial flow fixed-bed reactor device can be systematically evaluated, and targeted improvement strategies can be formulated based on the analysis results, thereby achieving a leap from stable production to increased efficiency.

[0072] To better understand the embodiments of the present invention, the following uses a catalytic reforming unit (the reactor used in the catalytic reforming process is a typical radial flow fixed bed reactor) as an example to illustrate the embodiments of the present invention through some specific examples.

[0073] Figure 5This is a schematic diagram of the catalytic reforming reaction process provided in an embodiment of the present invention. (Refer to...) Figure 5 The catalytic reforming unit may include a pre-fractionation tower 510, a pre-hydrogenation reactor 520, a pre-hydrogenation stripping tower 530, a reforming reactor 540, and a reforming product separation tank 550. The reforming reactor 540 may include a first reforming reactor, a second reforming reactor, a third reforming reactor, and a fourth reforming reactor. Data on the catalytic reforming feedstock and the unit's on-site operating conditions can be used as input to the catalytic reforming unit model for simulation calculations of the molecular-level catalytic reforming reaction process.

[0074] Example 1 In one specific embodiment, straight-run naphtha can be used as the feedstock for the catalytic reforming unit. After heat exchange, the straight-run naphtha enters a pre-fractionation column. The top product of the column is the topping oil, and the bottom product, after heat exchange, is mixed with circulating hydrogen and then enters a pre-hydrogenation reactor. Table 1 shows some molecules in the catalytic reforming reaction and their digital representation:

[0075] Table 1 After digitizing all molecules, the group contribution method can be used to calculate the molecular properties, obtaining some of the predicted molecular properties in the catalytic reforming reaction model, as shown in Table 2: Table 2 The operating conditions for the pre-fractionation tower are as follows: feed flow rate of 128935.55 kg / h, feed temperature of 140.2℃, and feed pressure of 0.396 MPa. The operating conditions and product properties of the pre-fractionation tower are shown in Table 3.

[0076] Table 3 The straight-run naphtha contains 2.9% methylcyclopentane, 2.0% cyclohexane, 6.4% 2-methylpentane, at least 5.5% n-hexane, 3.8% 3-methylhexane, 5.3% n-heptane, and 5.0% methylcyclohexane. The bottom of the pre-fractionation tower contains 5.6% methylcyclopentane, 2.2% cyclohexane, 5.8% 2-methylpentane, at least 5.4% n-hexane, 4.4% 3-methylhexane, 6.0% n-heptane, and 5.6% methylcyclohexane.

[0077] The process parameters and products of the pre-hydrogenation reactor are shown in Table 4:

[0078] Table 4 The process parameters and product characteristics of the pre-hydrogenated stripping tower are shown in Table 5.

[0079] Table 5 The process parameters and products of the catalytic reforming reactor are shown in Table 6.

[0080] Table 6 Based on simulation calculations, the inlet temperature of the first reactor is 517.2℃, and the inlet pressure is 0.355 MPa; the inlet temperature of the second reactor is 517.4℃, and the inlet pressure is 0.335 MPa; the inlet temperature of the third reactor is 517.6℃, and the reaction pressure is 0.32 MPa; and the inlet temperature of the fourth reactor is 517.0℃, and the inlet pressure is 0.294 MPa. Under these reaction conditions, the aromatic content of the reformate extracted from the reformate is 56.92%, including 7.08% benzene, 18.71% toluene, 26.63% xylene, and 8.22% o-xylene. The total heat load of the unit is 142381.65 MJ / h, and the fuel gas consumption is 4000.61 Nm³ / h.

[0081] In this embodiment of the invention, the process parameters of the catalytic reforming reactor can be adjusted to optimize the process conditions of the catalytic reforming reaction, that is, the inlet temperatures of the first reactor, second reactor, third reactor, and fourth reactor can be simultaneously decreased or increased. The comparison results of different catalytic reforming reaction processes are shown in Table 7.

[0082] Table 7 Based on Table 7, it can be seen that when the inlet temperature of the first reactor is 510.0℃ and the inlet pressure is 0.355MPa, the inlet temperature of the second reactor is 510.0℃ and the inlet pressure is 0.335MPa, the inlet temperature of the third reactor is 510.0℃ and the reaction pressure is 0.32MPa, and the inlet temperature of the fourth reactor is 510.0℃ and the inlet pressure is 0.294MPa, the aromatic content of the reforming product extracted from the reforming product under these reaction conditions is 56.26%, including 6.91% benzene, 18.33% toluene, 26.55% xylene, and 8.36% o-xylene. The total heat load of the unit is 127110.44MJ / h, and the fuel gas consumption is 3571.52Nm³ / h.

[0083] When the inlet temperature of the first reactor is 520℃ and the inlet pressure is 0.355MPa, the inlet temperature of the second reactor is 520.0℃ and the inlet pressure is 0.335MPa, the inlet temperature of the third reactor is 520.0℃ and the reaction pressure is 0.32MPa, and the inlet temperature of the fourth reactor is 520.0℃ and the inlet pressure is 0.294MPa, the aromatic content of the reformate extracted from the reformate under these reaction conditions is 58.35%, including 7.69% benzene, 20.05% toluene, 26.19% xylene, and 8.01% o-xylene. The total heat load of the unit is 146430.89MJ / h, and the fuel gas consumption is 4114.38Nm³ / h.

[0084] By comparison, the contents of total aromatics, benzene, toluene, xylene, and o-xylene in the reformate produced when the inlet temperature is changed simultaneously can be obtained, as well as the total load of the unit and the use of fuel gas. When the inlet temperatures of the first, second, third, and fourth reactors are simultaneously increased to 520.0℃, the total aromatic hydrocarbon content is 58.35%. Compared to when the inlet temperatures of the first, second, third, and fourth reactors are all 510.0℃, the total aromatic hydrocarbon content increases by 2.09%, benzene content increases by 0.78%, toluene content increases by 1.72%, xylene content decreases by 0.36%, o-xylene content decreases by 0.35%, and triphenylene oxide content increases by 2.14%. Compared to when the inlet temperatures of the first, second, third, and fourth reactors are 517.2℃, 517.4℃, 517.6℃, and 517.0℃, the total aromatic hydrocarbon content is 1.43% higher, benzene content is 0.61% higher, toluene content is 1.34% higher, xylene content decreases by 0.44%, o-xylene content decreases by 0.21%, and triphenylene oxide content increases by 1.51%. Therefore, if the purpose of the device is to increase the yield of high value-added products, that is, to increase the yield of benzene, toluene and total aromatics in the reforming products, it can be achieved by simultaneously increasing the inlet temperature of the first reactor, the inlet temperature of the second reactor, the inlet temperature of the third reactor and the inlet temperature of the fourth reactor.

[0085] Example 2 In one specific embodiment, the process conditions of the catalytic reforming reactor, the raw materials of the reforming unit, the pre-fractionation tower, the pre-hydrogenation reactor, and the reforming product separation tank in the catalytic reforming process can be the same as in Example 1. By adjusting the reactor inlet temperature under one process condition in Example 1 (simulated (1)), energy saving can be achieved while improving product quality. The simulation calculation results (i.e., the comparison results of different catalytic reforming reaction processes) are shown in Table 8:

[0086] Table 8 Table 8 shows the production effect of the reforming unit under different process conditions. When the inlet temperature of the first reactor was decreased from 517.4℃ to 510.0℃ and the inlet temperature of the second reactor was increased from 517.4℃ to 525.0℃, the resulting flow rates of the bottom oil in the reforming product separator were 106076.41 kg / h and 106043.02 kg / h, respectively, which are increases of 9592.44 kg / h and 9589.11 kg / h compared to the flow rates in Table 6. The total heat load of the unit... The emissions were reduced by 3059.00 MJ / h and 1998.24 MJ / h respectively; the fuel gas consumption was reduced by 85.95 Nm³ / h and 56.15 Nm³ / h respectively; the benzene content was increased by 0.74% and 0.73% respectively; and the toluene content was increased by 0.09% and 0.14% respectively. At this time, the benzene production could be increased by 784.97 kg / h and 782.35 kg / h, and the toluene production could be increased by 95.47 kg / h and 142.21 kg / h respectively.

[0087] Comparison shows that lowering the inlet temperature of the first reactor and raising the inlet temperature of the second reactor increases the yield and flow rate of benzene and toluene, while reducing the total heat load and fuel gas consumption of the unit. Therefore, through this embodiment of the invention, the production potential of the reforming unit can be fully realized. The increased toluene production can be used as feedstock for the disproportionation unit to further produce xylene, further achieving synergistic improvement in the potential of the units, thereby enhancing overall energy efficiency and increasing economic benefits.

[0088] Therefore, through the embodiments of the present invention, the process parameters of the catalytic reforming unit can be adjusted and simulated and optimized according to different production or energy-saving targets, so as to maximize the production potential of the reforming unit.

[0089] It should be noted that the embodiments of the present invention are not limited to the above-mentioned catalytic reforming device, but can also be applied to other process technologies of radial flow fixed bed reactor devices. With the aim of improving product quality and reducing device energy consumption, the device production situation is rapidly simulated and optimization schemes are provided, thereby realizing the in-depth exploration and enhancement of the potential of radial flow fixed bed reactor devices.

[0090] The potential analysis device for a radial flow fixed bed reactor based on molecular management provided by the present invention will be described below. The potential analysis device for a radial flow fixed bed reactor based on molecular management described below can be referred to in correspondence with the potential analysis method for a radial flow fixed bed reactor based on molecular management described above.

[0091] Figure 6 This is a schematic diagram of the potential analysis device for a radial flow fixed-bed reactor based on molecular management, provided in an embodiment of the present invention. (Refer to...) Figure 6This invention provides a potential analysis device for a radial flow fixed-bed reactor based on molecular management. The device may specifically include the following modules: The model acquisition module 610 is used to acquire molecular-level reaction process models; the molecular-level reaction process models include molecular composition models, molecular reaction kinetic models, catalyst deactivation models, and radial flow fixed-bed reactor models. The reaction simulation module 620 is used to simulate the reaction process of an actual radial flow fixed bed reactor using the molecular-level reaction process model, and to obtain the predicted results of product composition and properties and the predicted results of device energy consumption. The quantitative analysis module 630 is used to perform quantitative analysis on the production potential of the actual radial flow fixed bed reactor based on the predicted product composition properties and the predicted device energy consumption, and to obtain quantitative analysis results. Based on the quantitative analysis results and production targets, the process parameters of the actual radial flow fixed bed reactor are adjusted and optimized.

[0092] This invention develops a molecular-level reaction process model by coupling a molecular composition model, a molecular reaction kinetics model, a catalyst deactivation model, and a radial flow fixed-bed reactor model. By simulating the reaction process of an actual radial flow fixed-bed reactor based on this molecular-level model, the production status of the unit can be rapidly simulated, and the properties of the oil products evaluated. This allows for more accurate prediction of product composition and energy consumption, facilitating operational optimization, potential tapping, and efficiency improvement of the radial flow fixed-bed reactor. Furthermore, the production potential of the actual radial flow fixed-bed reactor is quantitatively analyzed using the predicted product composition and energy consumption results. Based on these results, the process parameters of the actual radial flow fixed-bed reactor can be adjusted and optimized for different production objectives. This improves the raw material utilization rate and product value of the production unit, providing guidance for production strategies that enhance quality and efficiency, thereby increasing the economic benefits of the enterprise and promoting more scientific and refined production management.

[0093] Figure 7 An example is a schematic diagram of the physical structure of an electronic device, such as... Figure 7As shown, the electronic device may include: a processor 710, a communication interface 720, a memory 730, and a communication bus 740, wherein the processor 710, the communication interface 720, and the memory 730 communicate with each other through the communication bus 740. The processor 710 can call logical instructions in the memory 730 to execute a molecular-managed radial flow fixed-bed reactor device potential analysis method. This method includes: acquiring a molecular-level reaction process model; the molecular-level reaction process model includes a molecular composition model, a molecular reaction kinetics model, a catalyst deactivation model, and a radial flow fixed-bed reactor model; using the molecular-level reaction process model, simulating the reaction process of an actual radial flow fixed-bed reactor device to obtain product composition and property prediction results and device energy consumption prediction results; based on the product composition and property prediction results and the device energy consumption prediction results, quantitatively analyzing the production potential of the actual radial flow fixed-bed reactor device to obtain quantitative analysis results; and adjusting and optimizing the process parameters of the actual radial flow fixed-bed reactor device based on the quantitative analysis results and production targets.

[0094] Furthermore, the logical instructions in the aforementioned memory 830 can be implemented as software functional units and, when sold or used as independent products, can be stored in a computer-readable storage medium. Based on this understanding, the technical solution of the present invention, or the part that contributes to the prior art, or a part of the technical solution, can be embodied in the form of a software product. This computer software product is stored in a storage medium and includes several instructions to cause a computer device (which may be a personal computer, server, or network device, etc.) to execute all or part of the steps of the methods described in the various embodiments of the present invention. The aforementioned storage medium includes various media capable of storing program code, such as USB flash drives, portable hard drives, read-only memory (ROM), random access memory (RAM), magnetic disks, or optical disks.

[0095] On the other hand, the present invention also provides a computer program product, which includes a computer program that can be stored on a non-transitory computer-readable storage medium. When the computer program is executed by a processor, the computer can execute the molecular-managed radial flow fixed bed reactor device potential analysis method provided by the above methods. The method includes: obtaining a molecular-level reaction process model; the molecular-level reaction process model includes a molecular composition model, a molecular reaction kinetics model, a catalyst deactivation model, and a radial flow fixed bed reactor model; using the molecular-level reaction process model, simulating the reaction process of an actual radial flow fixed bed reactor device to obtain product composition property prediction results and device energy consumption prediction results; based on the product composition property prediction results and the device energy consumption prediction results, quantitatively analyzing the production potential of the actual radial flow fixed bed reactor device to obtain quantitative analysis results, and adjusting and optimizing the process parameters of the actual radial flow fixed bed reactor device based on the quantitative analysis results and production targets.

[0096] In another aspect, the present invention also provides a non-transitory computer-readable storage medium storing a computer program thereon, which, when executed by a processor, implements a molecularly managed radial flow fixed-bed reactor device potential analysis method provided by the methods described above. This method includes: acquiring a molecular-level reaction process model; the molecular-level reaction process model including a molecular composition model, a molecular reaction kinetics model, a catalyst deactivation model, and a radial flow fixed-bed reactor model; using the molecular-level reaction process model to simulate the reaction process of an actual radial flow fixed-bed reactor device, obtaining product composition and property prediction results and device energy consumption prediction results; based on the product composition and property prediction results and the device energy consumption prediction results, performing a quantitative analysis of the production potential of the actual radial flow fixed-bed reactor device, obtaining a quantitative analysis result, and adjusting and optimizing the process parameters of the actual radial flow fixed-bed reactor device based on the quantitative analysis result and production targets.

[0097] The device embodiments described above are merely illustrative. The units described as separate components may or may not be physically separate. The components shown as units may or may not be physical units; that is, they may be located in one place or distributed across multiple network units. Some or all of the modules can be selected to achieve the purpose of this embodiment according to actual needs. Those skilled in the art can understand and implement this without any creative effort.

[0098] Through the above description of the embodiments, those skilled in the art can clearly understand that each embodiment can be implemented by means of software plus necessary general-purpose hardware platforms, and of course, it can also be implemented by hardware. Based on this understanding, the above technical solutions, in essence or the part that contributes to the prior art, can be embodied in the form of a software product. This computer software product can be stored in a computer-readable storage medium, such as ROM / RAM, magnetic disk, optical disk, etc., and includes several instructions to cause a computer device (which may be a personal computer, server, or network device, etc.) to execute the methods described in the various embodiments or some parts of the embodiments.

[0099] Finally, it should be noted that the above embodiments are only used to illustrate the technical solutions of the present invention, and not to limit them; although the present invention has been described in detail with reference to the foregoing embodiments, those skilled in the art should understand that modifications can still be made to the technical solutions described in the foregoing embodiments, or equivalent substitutions can be made to some of the technical features; and these modifications or substitutions do not cause the essence of the corresponding technical solutions to deviate from the spirit and scope of the technical solutions of the embodiments of the present invention.

Claims

1. A potential analysis method for a radial flow fixed-bed reactor device based on molecular management, characterized in that, The method includes: Obtain a molecular-level reaction process model; the molecular-level reaction process model includes a molecular composition model, a molecular reaction kinetics model, a catalyst deactivation model, and a radial flow fixed-bed reactor model; Using the molecular-level reaction process model, the reaction process of an actual radial flow fixed-bed reactor was simulated to obtain predicted results of product composition and properties and predicted results of device energy consumption. Based on the predicted product composition and properties and the predicted device energy consumption, the production potential of the actual radial flow fixed bed reactor device is quantitatively analyzed to obtain the quantitative analysis results. Based on the quantitative analysis results and production targets, the process parameters of the actual radial flow fixed bed reactor device are adjusted and optimized. The catalyst deactivation model is used to characterize the effect of catalyst deactivation on the reaction rate. The catalyst deactivation model is constructed based on the relationship between the catalyst bed position and the catalyst deactivation factors. The radial flow fixed-bed reactor model is used for: Obtain the process conditions of an actual radial flow fixed-bed reactor; the process conditions include at least the feed flow rate, reactant molecular composition, inlet temperature, and inlet pressure; Under the stated process conditions, a genetic algorithm is used to regress the reaction kinetic parameters, and the optimized reaction kinetic parameters and adsorption parameters are obtained when the objective function reaches its minimum value; wherein, the objective function is constructed based on the difference between the reactor model prediction value and the experimental value of the reaction device; Based on the optimized reaction kinetics and adsorption parameters, the product flow rate, product molecular composition, outlet temperature, and outlet pressure are output.

2. The potential analysis method for a radial flow fixed-bed reactor based on molecular management according to claim 1, characterized in that, The molecular composition model was constructed in the following manner: A hybrid framework of structural unit-bond-electric matrix is ​​used to digitally represent the target molecules involved in the molecular-level reaction process model, obtain the digital codes corresponding to the target molecules, and calculate the molecular properties of the target molecules using the group contribution method. The molecular composition of each stream in the actual radial flow fixed bed reactor process is detected, and a molecular library is generated.

3. The potential analysis method for a radial flow fixed-bed reactor based on molecular management according to claim 1, characterized in that, The molecular reaction dynamics model is constructed in the following manner: Obtain a reaction rule base; the reaction rule base includes reaction rules at multiple pathway levels based on molecular reaction mechanisms; Obtain multiple reactant molecules for the actual reaction, and for each reactant molecule, traverse the reaction rule library to determine the reaction rule that matches the reactant molecule; The reactant molecules are simulated to undergo chemical reactions according to matching reaction rules to generate product molecules, thereby generating a molecular reaction network based on the reactant molecules and the product molecules; Based on the molecular reaction network, the transformation relationship between reactant molecules and product molecules is determined. Based on the transformation relationship between the reactant molecules and product molecules, the reaction rate expression of the reaction system is determined, and a molecular reaction kinetic model is obtained.

4. The potential analysis method for a radial flow fixed-bed reactor based on molecular management according to claim 1, characterized in that, The molecular-level reaction process model is also based on a separation unit model; the separation unit model is constructed in the following way: Calculate the phase equilibrium of the molecular system in the radial flow fixed bed reactor model during the reaction process, and construct a phase equilibrium model; By combining the structural characteristics of the actual separation device with the phase equilibrium model, a separation unit model is obtained.

5. A potential analysis device for a radial flow fixed-bed reactor based on molecular management, characterized in that, include: The model acquisition module is used to acquire molecular-level reaction process models; the molecular-level reaction process models include molecular composition models, molecular reaction kinetic models, catalyst deactivation models, and radial flow fixed-bed reactor models. The reaction simulation module is used to simulate the reaction process of an actual radial flow fixed bed reactor using the molecular-level reaction process model, and to obtain the predicted results of product composition and properties and the predicted results of device energy consumption. The quantitative analysis module is used to perform quantitative analysis on the production potential of the actual radial flow fixed bed reactor based on the predicted product composition properties and the predicted device energy consumption, and to obtain quantitative analysis results. Based on the quantitative analysis results and production targets, the process parameters of the actual radial flow fixed bed reactor are adjusted and optimized. The catalyst deactivation model is used to characterize the effect of catalyst deactivation on the reaction rate. The catalyst deactivation model is constructed based on the relationship between the catalyst bed position and the catalyst deactivation factors. The radial flow fixed-bed reactor model is used for: Obtain the process conditions of an actual radial flow fixed-bed reactor; the process conditions include at least the feed flow rate, reactant molecular composition, inlet temperature, and inlet pressure; Under the stated process conditions, a genetic algorithm is used to regress the reaction kinetic parameters, and the optimized reaction kinetic parameters and adsorption parameters are obtained when the objective function reaches its minimum value; wherein, the objective function is constructed based on the difference between the reactor model prediction value and the experimental value of the reaction device; Based on the optimized reaction kinetics and adsorption parameters, the product flow rate, product molecular composition, outlet temperature, and outlet pressure are output.

6. An electronic device comprising a memory, a processor, and a computer program stored in the memory and running on the processor, characterized in that, When the processor executes the computer program, it implements the potential analysis method for a radial flow fixed-bed reactor device based on molecular management as described in any one of claims 1 to 4.

7. A non-transitory computer-readable storage medium having a computer program stored thereon, characterized in that, When the computer program is executed by the processor, it implements the potential analysis method for a radial flow fixed bed reactor device based on molecular management as described in any one of claims 1 to 4.

8. A computer program product, comprising a computer program, characterized in that, When the computer program is executed by the processor, it implements the potential analysis method for a radial flow fixed bed reactor device based on molecular management as described in any one of claims 1 to 4.

Images