Simulation System, Prediction Method and Medium for Predicting Diesel Autothermal Reforming Reaction

Abstract

The present application relates to a simulation system, a prediction method and a medium for predicting the autothermal reforming reaction of diesel. The simulation system includes: a first simulation module for simulating the autothermal reforming main reaction and the complete oxidation reaction; a second simulation module for simulating the reactions of high-temperature cracking to generate carbon deposition, small-molecule olefins and alkanes, and the reactions of unreacted or incompletely reacted diesel to generate large-molecule alkanes or aromatics; and a third simulation module for simulating the accompanying reactions. The summarization module obtains the products and product contents in the autothermal reforming reaction of the diesel to be predicted according to the predicted reaction results of the second simulation module and the third simulation module. For the above simulation system for predicting the autothermal reforming reaction of diesel, the matching degree between each simulation module and the connection relationship and the actual reaction types and reaction relationships of the autothermal reforming reaction of diesel is high. Therefore, the composition and content of the products in the autothermal reforming reaction of diesel can be predicted well, and are relatively close to the composition and content of the actual reaction products.

Description

Technical Field

[0001] The present application relates to the field of energy technologies, and particularly to a simulation system, a prediction method, and a medium for predicting diesel autothermal reforming reactions. Background Art

[0002] To cope with the energy crisis and environmental pressure, the clean and efficient utilization of fossil fuels has become an important research topic in the energy field. Diesel-fuel cell power generation technology is an effective way for the clean and efficient utilization of diesel. Diesel is reformed to produce hydrogen-rich gas, which is supplied to fuel cells for power generation. This not only improves the energy utilization efficiency of diesel but also solves the problem of the hydrogen source for fuel cells. The main diesel reforming methods include steam reforming, partial oxidation reforming, and autothermal reforming. Steam reforming requires a large amount of external heat supply, the system structure is large, and carbon deposition is easy to occur; the hydrogen production rate of partial oxidation reforming is low. Autothermal reforming is a combination of steam reforming and partial oxidation reforming. By internal self-heating, the system compactness is improved, the carbon deposition tendency is reduced, and a high hydrogen production rate is obtained. It is one of the best diesel reforming methods. The differences in the components of the hydrogen-rich gas produced by reforming have a significant impact on the power generation performance of fuel cells. It is very important to obtain the best reforming process conditions adapted to fuel cells. Therefore, a method for predicting diesel autothermal reforming reactions is needed to predict the composition and content of the products of diesel autothermal reforming reactions, so as to guide the exploration of the best reforming experimental conditions adapted to fuel cells. Summary of the Invention

[0003] The present application provides a simulation system, a prediction method, and a medium for predicting diesel autothermal reforming reactions, aiming to solve the problem of predicting the composition and content of the products of diesel autothermal reforming reactions.

[0004] In a first aspect, the present application discloses a simulation system for predicting diesel autothermal reforming reactions, including:

[0005] A first simulation module is used to simulate the autothermal reforming main reaction and the complete oxidation reaction that occur to the diesel to be predicted in the autothermal reforming reaction according to the reaction conditions to be predicted, and obtain a first prediction reaction result. The first simulation module is simulated based on the stoichiometric ratio. The reaction conditions to be predicted include reaction temperature, reaction raw materials, and reaction pressure. The reaction raw materials include the diesel to be predicted.

[0006] A second simulation module is used to simulate the reactions of high-temperature cracking of the diesel to be predicted in the autothermal reforming reaction to generate carbon deposition, small-molecule olefins, and alkanes, and the reactions of unreacted or incompletely reacted diesel to generate large-molecule alkanes or aromatics, and obtain a second prediction reaction result; the second simulation module is simulated based on the principle of minimum Gibbs free energy.

[0007] The third simulation module is used to receive the first predicted reaction result and simulate the accompanying reactions that occur in the autothermal reforming reaction of the diesel to be predicted under the reaction conditions to be predicted, so as to obtain the third predicted reaction result. The third simulation module performs the simulation based on the stoichiometric ratio.

[0008] The summarization module is used to receive and summarize the second predicted reaction result and the third predicted reaction result to obtain the products and the product contents in the autothermal reforming reaction of the diesel to be predicted.

[0009] According to some embodiments, the first simulation module includes:

[0010] The first simulator is used to simulate the steam reforming reaction in the autothermal reforming main reaction according to the reaction conditions to be predicted, so as to obtain the first sub-predicted reaction result.

[0011] The second simulator is used to simulate the partial oxidation reforming reaction in the autothermal reforming main reaction according to the reaction conditions to be predicted, so as to obtain the second sub-predicted reaction result.

[0012] The third simulator is used to simulate the complete oxidation reaction according to the reaction conditions to be predicted, so as to obtain the third sub-predicted reaction result.

[0013] The first determiner is used to receive and summarize the first sub-predicted reaction result, the second predicted sub-reaction result and the third sub-predicted reaction result to obtain the first predicted reaction result.

[0014] According to some embodiments, the second simulation module includes:

[0015] The fourth simulator is used to simulate the reaction of high-temperature cracking to generate carbon deposition, small-molecule olefins and alkanes according to the reaction conditions to be predicted, so as to obtain the fourth sub-predicted reaction result.

[0016] The fifth simulator is used to simulate the reaction of the unreacted or incompletely reacted diesel to generate large-molecule alkanes or aromatic hydrocarbons according to the reaction conditions to be predicted, so as to obtain the fifth sub-predicted reaction result.

[0017] The second determiner is used to receive and summarize the fourth sub-predicted reaction result and the fifth predicted sub-reaction result to obtain the second predicted reaction result.

[0018] According to some embodiments, the simulation system further includes a sixth simulator.

[0019] The sixth simulator is used to receive the fourth sub-predicted reaction result and simulate the separation of the carbon deposition generated by high-temperature cracking to obtain the seventh sub-predicted reaction result.

[0020] The second determiner is used to receive and summarize the seventh sub-predicted reaction result and the fifth predicted sub-reaction result to obtain the second predicted reaction result.

[0021] Second aspect, the present application discloses a prediction method for diesel autothermal reforming reaction, including the following steps:

[0022] According to the reaction conditions to be predicted, based on the stoichiometric ratio, simulate the autothermal reforming main reaction and the complete oxidation reaction that occur during the autothermal reforming of the diesel to be predicted, and obtain the first predicted reaction result. The first predicted reaction result includes products and product contents. The reaction conditions to be predicted include reaction temperature, reaction raw materials, and reaction pressure. The reaction raw materials include the diesel to be predicted.

[0023] According to the reaction conditions to be predicted, based on the principle of minimum Gibbs free energy, simulate the reactions of high-temperature cracking of the diesel to be predicted during the autothermal reforming reaction to generate carbon deposition, small-molecule olefins, and alkanes, as well as the reactions of unreacted or incompletely reacted diesel to generate large-molecule alkanes or aromatics, and obtain the second predicted reaction result; the second predicted reaction result includes products and product contents.

[0024] Receive the first predicted reaction result, and based on the stoichiometric ratio, simulate the accompanying reactions that occur during the autothermal reforming of the diesel to be predicted under the reaction conditions to be predicted, and obtain the third predicted reaction result; the third predicted reaction result includes products and product contents.

[0025] Receive and summarize the second predicted reaction result and the third predicted reaction result to obtain the products and product contents in the autothermal reforming reaction of the diesel to be predicted.

[0026] According to some embodiments, the diesel to be predicted is a simulation component for simulating the diesel to be predicted; the method for obtaining the simulation component includes:

[0027] Determine each substitute substance according to the hydrocarbon components of the diesel to be predicted.

[0028] Determine the mass percentage and carbon number distribution of each substitute substance according to the content of the hydrocarbon components of the diesel to be predicted to obtain the simulation component.

[0029] According to some embodiments, the step of determining each substitute substance according to the hydrocarbon components of the diesel to be predicted includes:

[0030] Replace the paraffins and naphthenes in the hydrocarbon components of the diesel to be predicted with normal alkanes.

[0031] Retain the monocyclic aromatics in the hydrocarbon components of the diesel to be predicted as substitute substances.

[0032] Retain the bicyclic aromatics in the hydrocarbon components of the diesel to be predicted as substitute substances.

[0033] According to some embodiments, the step of determining the mass percentage and carbon number distribution of each substitute substance according to the content of the hydrocarbon components of the diesel to be predicted to obtain the simulation component includes:

[0034] Determine the mass percentages and carbon number distributions of n-alkanes, monocyclic aromatics, and bicyclic aromatics based on the content of hydrocarbon components in the diesel to be predicted.

[0035] According to some embodiments, in the simulated components, the carbon number distribution of n-alkanes is C9 - C20, and the mass percentage is 79.9%; the carbon number distribution of monocyclic aromatics is C11 - C18, and the mass percentage is 7.4%; the carbon number distribution of bicyclic aromatics is C10 - C14, and the mass percentage is 12.7%.

[0036] In a third aspect, the present application discloses a simulation device for predicting the autothermal reforming reaction of diesel, including a processor and a memory storing computer program instructions. When the processor executes the computer program instructions, the steps of the method as described above are implemented.

[0037] In a fourth aspect, the present application discloses a computer storage medium, on which computer program instructions are stored. When the computer program instructions are executed by a processor, the prediction method as described above is implemented.

[0038] According to the simulation system for predicting the autothermal reforming reaction of diesel provided by the embodiments of the present application, classify the actual reactions of the autothermal reforming reaction of diesel, configure different simulation modules for simulation, and summarize the prediction reaction results of the corresponding simulation modules through a summarization module. For the above simulation system for predicting the autothermal reforming reaction of diesel, the matching degree between each simulation module and the connection relationship and the actual reaction type and reaction relationship of the autothermal reforming reaction of diesel is high. Therefore, the composition and content of the products of the autothermal reforming reaction of diesel can be predicted well, and they are relatively close to the composition and content of the actual reaction products. Description of the Drawings

[0039] The features, advantages, and technical effects of the exemplary embodiments of the present application will be described below with reference to the drawings.

[0040] Figure 1 is a schematic structural diagram of a simulation system for predicting the autothermal reforming reaction of diesel disclosed in an embodiment of the present application;

[0041] Figure 2 is a comparison schematic diagram of the H 2 percentage of the simulation results and experimental test results of the autothermal reforming reaction carried out by the simulation system disclosed in Example 2;

[0042] Figure 3 is a comparison schematic diagram of the CO / CO 2 percentage of the simulation results and experimental test results of the autothermal reforming reaction carried out by the simulation system disclosed in Example 2;

[0043] Figure 4It is a schematic comparison diagram of the percentage of N of the simulation results and experimental test results of the autothermal reforming reaction carried out by the simulation system disclosed in Example 2 2 ;

[0044] Figure 5 It is a schematic structural diagram of the simulation system for predicting the autothermal reforming reaction of diesel in Comparative Example 1

[0045] Figure 6 It is the H predicted in Comparative Example 1 2 percentage and the experimentally tested H 2 percentage comparison schematic diagram;

[0046] Figure 7 It is the N predicted in Comparative Example 1 2 percentage and the experimentally tested N 2 percentage comparison schematic diagram;

[0047] Figure 8 It is the comparison schematic diagram of the predicted CO percentage, CO 2 percentage and the experimentally tested CO percentage, CO 2 percentage;

[0048] In the drawings, the drawings are not necessarily drawn to actual scale.

[0049] 100, the first simulation module; 200, the second simulation module; 300, the third simulation module; 400, the summary module; 500, the fourth simulation module;

[0050] 110, the first simulator; 120, the second simulator; 130, the third simulator; 140, the first sub-determinator; 210, the fourth simulator; 220, the fifth simulator; 230, the sixth simulator. Detailed implementation manners

[0051] The following further describes in detail the implementation manners of the present application in conjunction with the drawings and embodiments. The following detailed description of the embodiments and the drawings are used to exemplarily illustrate the principle of the present application, but cannot be used to limit the scope of the present application, that is, the present application is not limited to the described embodiments.

[0052] In the description of the present application, it should be noted that unless otherwise specified, the meaning of "a plurality" is more than two; the orientation or positional relationship indicated by terms such as "upper", "lower", "left", "right", "inner", "outer", etc. is only for the convenience of describing the present application and simplifying the description, rather than indicating or implying that the device or element referred to must have a specific orientation, be constructed and operated in a specific orientation, and therefore cannot be construed as a limitation on the present application. In addition, terms such as "first", "second", etc. are only used for descriptive purposes and cannot be construed as indicating or implying relative importance. "Vertical" is not strictly vertical, but within the allowable error range. "Parallel" is not strictly parallel, but within the allowable error range.

[0053] In the description of the present application, it should also be noted that unless otherwise clearly specified and limited, the terms "installed", "connected", and "connected" should be understood in a broad sense. For example, it can be a fixed connection, a detachable connection, or an integral connection; it can be directly connected or indirectly connected through an intermediate medium. For those of ordinary skill in the art, the specific meanings of the above terms in the present application can be understood according to specific circumstances.

[0054] To better understand the present application, the following is combined with Figures 1 to 6 to describe the embodiments of the present application.

[0055] In a first aspect, referring to Figure 1 , the present application provides a simulation system for predicting the autothermal reforming reaction of diesel, including a first simulation module 100, a second simulation module 200, a third simulation module 300, and a summary module 400.

[0056] The first simulation module 100 is used to simulate the autothermal reforming main reaction and the complete oxidation reaction that occur in the autothermal reforming reaction of the diesel to be predicted according to the reaction conditions to be predicted, and obtain the first predicted reaction result. The first simulation module 100 performs the simulation based on the stoichiometric ratio. The reaction conditions to be predicted include the reaction temperature, reaction raw materials, and reaction pressure. The reaction raw materials include the diesel to be predicted.

[0057] The second simulation module 200 is used to simulate the reactions of the diesel to be predicted that occur in the autothermal reforming reaction, such as high-temperature cracking to generate carbon deposits, small-molecule olefins, and alkanes, and the reactions of unreacted or incompletely reacted diesel to generate large-molecule alkanes or aromatics, according to the reaction conditions to be predicted, and obtain the second predicted reaction result; the second simulation module 200 performs the simulation based on the principle of minimum Gibbs free energy.

[0058] The third simulation module 300 is used to receive the first predicted reaction result and simulate the accompanying reactions that occur in the autothermal reforming reaction of the diesel to be predicted under the reaction conditions to be predicted, and obtain the third predicted reaction result. The third simulation module 300 performs the simulation based on the stoichiometric ratio.

[0059] The summarization module 400 is used to receive and summarize the second predicted reaction result and the third predicted reaction result, so as to obtain the products and the product contents in the autothermal reforming reaction of the diesel to be predicted.

[0060] To better predict the autothermal reforming reaction of diesel, the applicant has studied the autothermal reforming reaction of diesel. Diesel has a complex composition, and the autothermal reforming involves complex reactions, which can be divided into five categories:

[0061] (1) The main autothermal reforming reactions, including steam reforming and partial oxidation reforming, such as:

[0062]

[0063]

[0064] (2) A small amount of complete oxidation reactions in the oxygen-rich region, with a proportion of less than 5%, such as:

[0065]

[0066] (3) The high-temperature cracking of diesel to generate carbon deposition, small-molecule olefins and alkanes, with a proportion of no more than 10%, such as:

[0067] C n H 2n+2 →C m H 2m+2 +C n-m H 2(n-m)

[0068] C n H 2n+2 →C n H 2n +H 2

[0069]

[0070] (4) The reactions of unreacted or incompletely reacted diesel to generate macromolecular alkanes or aromatics, with a proportion of less than 15%, such as:

[0071]

[0072] (5) There are water-gas shift reactions, methanation reactions and steam reforming reactions of methane in the reactor:

[0073]

[0074]

[0075]

[0076] CH 4 +H 2 O → 3H 2 +CO

[0077] The preset diesel autothermal reforming reaction is usually carried out on chemical engineering simulation software, such as ASPEN Different types of reactors are usually built into chemical engineering simulation software. Select a suitable reactor structure for the simulation system to predict the diesel autothermal reforming reaction, so as to predict the composition and content of the products of the diesel autothermal reforming reaction, and to guide the research on the diesel autothermal reforming reaction. The following takes the simulation system established on the chemical engineering simulation software ASPEN as an example to illustrate the simulation system for predicting the diesel autothermal reforming reaction.

[0078] Among them, the first simulation module 100 simulates the autothermal reforming main reaction and the complete oxidation reaction occurring in the diesel autothermal reforming reaction according to the reaction conditions to be predicted. The first simulation module 100 performs the simulation based on the stoichiometric ratio and can be a stoichiometric ratio reactor module. The reaction conditions to be predicted include the reaction temperature, reaction raw materials, and reaction pressure. The reaction conditions to be predicted correspond to the actual reaction conditions of the diesel to be predicted. For example, when predicting the products and content of the autothermal reforming reaction of No. 0 diesel at a diesel flow rate of 0.8 mL / min, air of 1.2 L / min, and water of 3.2 L / min at 750 °C and atmospheric pressure, the reaction temperature, reaction raw materials, and reaction pressure of the reaction conditions to be predicted are the same as those in the above actual reaction conditions. Of course, when simulating a specific reaction, the reaction conditions to be predicted only need to be based on the actual reaction raw materials, reaction temperature, and reaction pressure of the reaction. For example, when the first simulation module 100 specifically simulates the complete oxidation reaction, only diesel and air participate in the reaction, so only diesel and air need to be considered in terms of the reaction raw materials of the reaction conditions to be predicted. Of course, the same is true when the simulation module performs the simulation. The first predicted reaction result can include the corresponding products and product content.

[0079] The second simulation module 200 simulates the reactions of high-temperature cracking to generate carbon deposits, small-molecule olefins, and alkanes, as well as the reactions of unreacted or incompletely converted diesel to generate large-molecule alkanes or aromatics occurring in the diesel autothermal reforming reaction according to the reaction conditions to be predicted. The second simulation module 200 performs the simulation based on the principle of minimum Gibbs free energy and can be a module that performs the simulation based on the principle of minimum Gibbs free energy. Similarly, the second predicted reaction result can include the corresponding products and product content.

[0080] The third simulation module 300 receives the first predicted reaction result, uses the products and product contents of the first predicted reaction as reaction raw materials, and simulates the accompanying reactions occurring in the diesel autothermal reforming reaction under the reaction temperature and reaction pressure of the reaction conditions to be predicted. The third simulation module 300 performs the simulation based on the stoichiometric ratio and can also be a stoichiometric reactor module. Similarly, the third predicted reaction result can include the corresponding products and product contents.

[0081] The summarization module 400 receives the second predicted reaction result and the third predicted reaction result and summarizes them, such as statistically calculating all the products and the contents of each product in the second predicted reaction result and the third predicted reaction result, so as to obtain the products and product contents in the autothermal reforming reaction of the diesel to be predicted.

[0082] In the simulation system for predicting the diesel autothermal reforming reaction, each simulation module is presented as follows: the first simulation module 100 and the second simulation module 200 are in parallel, and the first simulation module 100 and the third simulation module 300 are in series.

[0083] The simulation system includes a first simulation module 100, a second simulation module 200, and a third simulation module 300. The first simulation module 100 is a stoichiometric reactor module, the second simulation module 200 is a module that performs simulation based on the principle of minimum Gibbs free energy, and the third simulation module 300 is a stoichiometric reactor module.

[0084] Since the reaction processes of the first and second types are simple and the mechanisms are clear, the first simulation module 100, such as the "RStoic" module of the stoichiometric reactor in ASPEN, can be used for simulation. The reaction processes of the third and fourth types are very complex and the mechanisms are not clear, so the second simulation module 200, such as the "RGibbs" module of the Gibbs reactor in ASPEN, can be used for simulation.

[0085] The fifth type of reaction is an accompanying reaction, which mainly occurs during the first and second types of reactions. Similarly, the third simulation module 300, such as the "RStoic" module of the stoichiometric reactor in ASPEN, can be used for simulation. The third simulation module 300 is in series with the first simulation module 100. And the reaction conversion rate can be set to simulate a more realistic reaction situation, such as setting the reaction conversion rate to 50-70%, and more specifically, it can be set to 60%.

[0086] Since the first and second types of reactions and the third and fourth types of reactions proceed simultaneously, the first simulation module 100 and the second simulation module 200 are in parallel. The fifth type of reaction is an accompanying reaction, which mainly occurs during the first and second types of reactions. Therefore, the third simulation module 300 is in series with the first simulation module 100.

[0087] For complex reactions, the Gibbs free energy minimization method is usually used for modeling. The Gibbs reactor takes the minimum Gibbs free energy as the criterion for reaching reaction equilibrium, while satisfying mass balance and energy balance, without considering the specific reaction process and mechanism. It is a simple and fast modeling method. However, the Gibbs method considers all possible reactions, some of which do not occur at all, so there is a large error compared with the actual situation.

[0088] According to the simulation system for predicting diesel autothermal reforming reaction provided by the embodiments of the present application, the actual reactions of diesel autothermal reforming reaction are classified, different simulation modules are configured for simulation, and the prediction reaction results of the corresponding simulation modules are summarized by the summarization module 400. The reaction mechanisms of the autothermal reforming main reaction and the complete oxidation reaction are relatively clear, and the first simulation module 100 of the stoichiometric reactor module is used for simulation. The reaction mechanisms of the high-temperature cracking to generate carbon deposition, small molecule olefins and alkanes, and the reaction of unreacted or incompletely reacted diesel to generate large molecule alkanes or aromatics are not clear, and the second simulation module 200 that simulates based on the principle of minimum Gibbs free energy is used for simulation. The accompanying reactions are simulated by the third simulation module 300 of the stoichiometric reactor module. And the accompanying reactions mainly occur during the autothermal reforming main reaction and the complete oxidation reaction, so the first prediction reaction result is received for prediction. For the above simulation system for predicting diesel autothermal reforming reaction, the matching degree of each simulation module and the connection relationship with the actual reaction type and reaction relationship of the diesel autothermal reforming reaction is high, so the composition and content of the diesel autothermal reforming reaction products can be predicted well, and they are relatively close to the composition and content of the actual reaction products.

[0089] In some of these embodiments, referring to Figure 1 , the first simulation module 100 includes a first simulator 110, a second simulator 120, a third simulator 130 and a first determiner 140. The first simulator 110 is used to simulate the steam reforming reaction in the autothermal reforming main reaction according to the reaction conditions to be predicted, and obtain the first sub-prediction reaction result. The second simulator 120 is used to simulate the partial oxidation reforming reaction in the autothermal reforming main reaction according to the reaction conditions to be predicted, and obtain the second sub-prediction reaction result. The third simulator 130 is used to simulate the complete oxidation reaction according to the reaction conditions to be predicted, and obtain the third sub-prediction reaction result. The first determiner 140 is used to receive and summarize the first sub-prediction reaction result, the second sub-prediction reaction result and the third sub-prediction reaction result to obtain the first prediction reaction result.

[0090] That is to say, the first simulation module 100 includes a first simulator 110, a second simulator 120, and a third simulator 130 connected in parallel. The first simulator 110 is used to simulate the steam reforming reaction in the autothermal reforming main reaction and obtain the corresponding predicted reaction results. The second simulator 120 is used to simulate the partial oxidation reforming reaction in the autothermal reforming main reaction and obtain the corresponding predicted reaction results. The third simulator 130 is used to simulate the complete oxidation reaction and obtain the corresponding predicted reaction results.

[0091] Since the autothermal reforming main reaction includes a steam reforming reaction and a partial oxidation reforming reaction, and the two reactions are independent. Therefore, the corresponding simulators can be used for simulation respectively. The first simulator 110 is configured according to the steam reforming reaction in the autothermal reforming main reaction. The second simulator 120 is configured according to the partial oxidation reforming reaction in the autothermal reforming main reaction. Moreover, the complete oxidation reaction can also be simulated by a separate third simulator 130. In this way, the simulation system has a higher matching degree with the actual reaction types and reaction relationships of the diesel autothermal reforming reaction, and thus can better predict the composition and content of the diesel autothermal reforming reaction products, which are closer to the composition and content of the actual reaction products. The first simulator 110, the second simulator 120, and the third simulator 130 are respectively the "RStoic" module of the stoichiometric reactor in ASPEN.

[0092] In some of these embodiments, referring to Figure 1 , the second simulation module 200 includes a fourth simulator 210, a fifth simulator 220, and a second determiner. The fourth simulator 210 is used to simulate the reaction of high-temperature cracking to generate carbon deposition, small molecule olefins, and alkanes according to the reaction conditions to be predicted, and obtain the fourth sub-predicted reaction results. The fifth simulator 220 is used to simulate the reaction of unreacted or incompletely reacted diesel to generate large molecule alkanes or aromatics according to the reaction conditions to be predicted, and obtain the fifth sub-predicted reaction results. The second determiner is used to receive and summarize the fourth sub-predicted reaction results and the fifth predicted sub-reaction results to obtain the second predicted reaction results.

[0093] That is to say, the second simulation module 200 includes a fourth simulator 210 and a fifth simulator 220 connected in parallel. The fourth simulator 210 is used to simulate the reaction of high-temperature cracking to generate carbon deposition, small molecule olefins, and alkanes. The fifth simulator 220 is used to simulate the reaction of unreacted or incompletely reacted diesel to generate large molecule alkanes or aromatics. Each sub-predicted reaction result may include the corresponding product and product content.

[0094] The (3)rd type of reaction that produces carbon deposition, small - molecule olefins, and alkanes through high - temperature pyrolysis and the (4)th type of reaction that produces large - molecule alkanes or aromatics from unreacted or incompletely reacted diesel are also independent reactions. Therefore, the fourth simulator 210 and the fifth simulator 220 are used for simulation respectively. The fourth simulator 210 is used to simulate the reaction of high - temperature pyrolysis to produce carbon deposition, small - molecule olefins, and alkanes. The fifth simulator 220 is used to simulate the reaction of unreacted or incompletely reacted diesel to produce large - molecule alkanes or aromatics. The fourth simulator 210 and the fifth simulator 220 are in parallel. In this way, the simulation system has a higher degree of matching with the actual reaction types and reaction relationships of the diesel autothermal reforming reaction. Therefore, it can better predict the composition and content of the products of the diesel autothermal reforming reaction, which are relatively close to the composition and content of the actual reaction products. The fourth simulator 210 and the fifth simulator 220 are respectively "RGibbs" modules based on the principle of minimizing Gibbs free energy.

[0095] In some of these embodiments, referring to Figure 1 , the simulation system further includes a sixth simulator 230. The sixth simulator 230 is used to receive the results of the fourth sub - prediction reaction and simulate the separation of the carbon deposition generated by high - temperature pyrolysis to obtain the results of the seventh sub - prediction reaction. The second determiner is used to receive and aggregate the results of the seventh sub - prediction reaction and the results of the fifth sub - prediction reaction to obtain the results of the second prediction reaction.

[0096] The simulation system further includes a sixth simulator 230. The sixth simulator 230 is connected in series with the fourth simulator 210, and in the material flow direction of the simulation system, the sixth simulator 230 is located behind the fourth simulator 210. The results of each sub - prediction reaction may include the corresponding products and product contents.

[0097] The target product of the diesel autothermal reforming reaction is hydrogen - rich gas, that is, the components and molar ratios of the reformed gas are mainly concerned, and carbon deposition is not the target product. The (3)rd type of reaction that produces carbon deposition, small - molecule olefins, and alkanes through high - temperature pyrolysis will generate carbon deposition in the catalyst bed. Therefore, a separation module such as "Sep" is used to separate the carbon deposition. The separation module serves as the sixth simulator 230. The material flow direction of the simulation system is the material flow direction in each simulated reaction in the simulation system. In this way, the simulation system has a higher degree of matching with the actual reaction types and reaction relationships of the diesel autothermal reforming reaction. Therefore, it can better predict the composition and content of the products of the diesel autothermal reforming reaction, which are relatively close to the composition and content of the actual reaction products.

[0098] This application discloses a prediction method for diesel autothermal reforming reaction, including the following steps:

[0099] According to the reaction conditions to be predicted, based on the stoichiometric ratio, simulate the main autothermal reforming reaction and the complete oxidation reaction that the diesel to be predicted undergoes in the autothermal reforming reaction to obtain the first predicted reaction result. The first predicted reaction result includes products and product contents. The reaction conditions to be predicted include reaction temperature, reaction raw materials, and reaction pressure. The reaction raw materials include the diesel to be predicted.

[0100] According to the reaction conditions to be predicted, based on the principle of minimum Gibbs free energy, simulate the reactions of high-temperature cracking of the diesel to be predicted to generate carbon deposition, small-molecule olefins and alkanes, and the reactions of unreacted or incompletely reacted diesel to generate large-molecule alkanes or aromatics in the autothermal reforming reaction to obtain the second predicted reaction result; the second predicted reaction result includes products and product contents.

[0101] Receive the first predicted reaction result, and simulate the accompanying reactions that the diesel to be predicted undergoes in the autothermal reforming reaction based on the stoichiometric ratio under the reaction conditions to be predicted to obtain the third predicted reaction result; the third predicted reaction result includes products and product contents.

[0102] Receive and summarize the second predicted reaction result and the third predicted reaction result to obtain the products and product contents in the autothermal reforming reaction of the diesel to be predicted.

[0103] According to the prediction method of the diesel autothermal reforming reaction provided by the embodiments of the present application, classify the actual reactions of the diesel autothermal reforming reaction and configure different simulation modules for simulation. The reaction mechanisms of the main autothermal reforming reaction and the complete oxidation reaction are relatively clear, and the first simulation module 100 of the stoichiometric reactor module is used for simulation. The reaction mechanisms of the reactions of high-temperature cracking to generate carbon deposition, small-molecule olefins and alkanes, and the reactions of unreacted or incompletely reacted diesel to generate large-molecule alkanes or aromatics are not clear, and the second simulation module 200 that simulates based on the principle of minimum Gibbs free energy is used for simulation. The accompanying reactions are simulated by the third simulation module 300 of the stoichiometric reactor module. And the accompanying reactions mainly occur during the main autothermal reforming reaction and the complete oxidation reaction, so the first simulation module 100 and the third simulation module 300 are connected in series. In the above method for predicting the diesel autothermal reforming reaction, the matching degree between each simulation module of the simulation system and the connection relationship and the actual reaction types and reaction relationships of the diesel autothermal reforming reaction is high, so the composition and content of the products of the diesel autothermal reforming reaction can be predicted well and are relatively close to the composition and content of the actual reaction products.

[0104] According to some embodiments, the diesel to be predicted is a simulation component for simulating the diesel to be predicted; the method for obtaining the simulation component includes:

[0105] Determine each substitute substance according to the hydrocarbon components of the diesel to be predicted.

[0106] Determine the mass fraction of each substitute substance and the carbon number distribution according to the content of hydrocarbon components in the diesel to be predicted, and obtain the simulated components.

[0107] There are many types of diesel. The chemical engineering simulation software may not have a diesel model of the corresponding type to simulate diesel or may not have a diesel model at all. Therefore, simulated components can be used to replace diesel for simulation experiments.

[0108] First, the diesel to be predicted, that is, the actual diesel, can be subjected to component analysis to obtain the diesel molecular formula, the mass fraction of carbon element, the mass fraction of hydrogen element, the sulfur element content, and the mass fraction of hydrocarbon components, etc.

[0109] Then, determine each substitute substance according to the hydrocarbon components, and determine the mass fraction of each substitute substance and the carbon number distribution according to the proportion of the hydrocarbon components in the diesel to be predicted to obtain the simulated components. Through multiple fitting adjustments, the molecular formula, the mass fraction of carbon element, the mass fraction of hydrogen element, the sulfur element content, and the mass fraction of hydrocarbon components in the simulated components are made close to those of the actual diesel, so that the diesel can be accurately simulated, and thus the simulation system can better predict the composition and content of the products of the autothermal reforming reaction of diesel, which are relatively close to the composition and content of the actual reaction products.

[0110] In some of these embodiments, the step of determining each substitute substance according to the hydrocarbon components of the diesel to be predicted includes:

[0111] Replace the alkanes and cycloalkanes in the hydrocarbon components of the diesel to be predicted with n-alkanes.

[0112] Retain the monocyclic aromatic hydrocarbons in the hydrocarbon components of the diesel to be predicted as substitute substances.

[0113] Retain the bicyclic aromatic hydrocarbons in the hydrocarbon components of the diesel to be predicted as substitute substances.

[0114] According to the component analysis of diesel, the main components of diesel include several categories: paraffins, naphthenes, monocyclic aromatic hydrocarbons, and bicyclic aromatic hydrocarbons. Paraffins include normal paraffins, isoparaffins, olefins, and alkynes. During the reforming reaction of diesel, the C-C bond energies of these types of paraffins are relatively close, and the reactions that occur are similar, all being high-temperature cracking reactions. Therefore, their hydrogen production rates and reforming efficiencies during autothermal reforming are very close. So, the simulation of paraffins can be replaced by normal paraffins. The C-C bond energy of naphthenes is close to that of paraffins, so naphthenes can be replaced by normal paraffins. However, the C-C bond energy of the benzene ring is much larger than that of the C-C bond of paraffins and naphthenes, and it is more difficult to be oxidized or cracked to undergo a reforming reaction. Therefore, the aromatic components are generally more stable and have poorer reforming performance, and the more benzene rings there are, the more obvious this is. Thus, both monocyclic aromatic hydrocarbons and bicyclic aromatic hydrocarbons need to be used as substitute substances separately. In addition, there are also a small amount of polycyclic aromatic hydrocarbons in the diesel components, and bicyclic aromatic hydrocarbons can also be used as substitute substances. In this way, using the above substitute substances can accurately simulate diesel, so that the simulation system can better predict the composition and content of the products of the autothermal reforming reaction of diesel, which is relatively close to the composition and content of the actual reaction products.

[0115] In some of these embodiments, the step of determining the mass fraction and carbon number distribution of each substitute substance according to the content of hydrocarbon components of the diesel to be predicted to obtain the simulated components includes:

[0116] Determine the mass fraction and carbon number distribution of normal paraffins, monocyclic aromatic hydrocarbons, and bicyclic aromatic hydrocarbons according to the content of hydrocarbon components of the diesel to be predicted.

[0117] Using normal paraffins, monocyclic aromatic hydrocarbons, and bicyclic aromatic hydrocarbons as substitute components for diesel simulation, the mass fractions of the three should follow the actual mass fractions of diesel. At the same time, the carbon number distribution will also affect the simulation results, so a reasonable carbon number distribution is required. The setting of the carbon number distribution needs to be fitted and adjusted according to the component analysis results of diesel. By reasonably setting the carbon number distribution among these three types of hydrocarbons, the result is close to C / H obtained from experiments.

[0118] In some of these embodiments, in the simulated components, the carbon number distribution of normal paraffins is C9 - C20, and the mass fraction is 79.9%; the carbon number distribution of monocyclic aromatic hydrocarbons is C11 - C18, and the mass fraction is 7.4%; the carbon number distribution of bicyclic aromatic hydrocarbons is C10 - C14, and the mass fraction is 12.7%.

[0119] The vaporization temperature of the above-mentioned simulated components is 347.2 °C, and the molecular formula of the simulated components is C 14.32 H 27.65, the mass fraction of carbon element is 86.14%, and the mass fraction of hydrogen element is 13.86%. The relative error of the carbon element mass ratio of the simulated components and the real components of No. 0 diesel meeting the "National VI" standard is 0.2%, which accurately simulates the diesel components. Therefore, the composition and content of the products of the autothermal reforming reaction of No. 0 diesel can be well predicted by the simulation system, which is relatively close to the composition and content of the actual reaction products.

[0120] In the third aspect, the present application discloses a simulation device for predicting the autothermal reforming reaction of diesel, including a processor and a memory storing computer program instructions. When the processor executes the computer program instructions, the steps of the method as described above are implemented.

[0121] In the fourth aspect, the present application discloses a computer storage medium with computer program instructions stored thereon. When the computer program instructions are executed by a processor, the prediction method as described above is implemented.

[0122] Example 1

[0123] Diesel composition analysis and simulation and determination of the simulated components of the diesel to be predicted

[0124] (1) Based on the No. 0 diesel meeting the "National VI" standard, experiments and modeling are carried out, and its components are analyzed experimentally. The analysis results show that the molecular formula of the No. 0 diesel used in the experiment is C 14.3 H 27.4 , the mass content of carbon element is 86.32%, the mass ratio of hydrogen element is 13.68%, and it contains 5 mg / L of sulfur element. The mass ratio of the hydrocarbon components of the experimental diesel is shown in Table 1.

[0125] Table 1 Hydrocarbon components of experimental diesel

[0126]

[0127]

[0128] (2) Use normal alkanes, monocyclic aromatics and bicyclic aromatics to simulate diesel. The carbon number distribution of normal alkanes is C9 - C20, and the mass ratio is 79.9%; the carbon number distribution of monocyclic aromatics is C11 - C18, and the mass ratio is 7.4%; the carbon number distribution of bicyclic aromatics is C10 - C14, and the mass ratio is 12.7%. The vaporization temperature of this simulated component is 347.2 °C (generally, No. 0 diesel is between 180 - 370 °C). The molecular formula of the simulated component is C 14.32 H 27.65, the mass fraction of carbon element is 86.14%, and the mass fraction of hydrogen element is 13.86%. The relative error of the carbon element mass ratio between the simulated components and the real components is 0.2%, and the diesel components are simulated more accurately. The simulated hydrocarbon component composition of the simulated components in ASPEN is shown in Table 2.

[0129] Table 2 Simulated Hydrocarbon Components of Simulated Components

[0130]

[0131]

[0132] Example 2

[0133] A method for predicting the autothermal reforming reaction of diesel includes the following steps:

[0134] Configure the first simulator 110 according to the steam reforming reaction in the autothermal reforming main reaction. Configure the second simulator 120 according to the partial oxidation reforming reaction in the autothermal reforming main reaction. Configure the third simulator 130 according to the complete oxidation reaction. The first simulator 110, the second simulator 120, and the third simulator 130 are respectively the "RStoic" module of the stoichiometric reactor in ASPEN. At the same time, set the reaction temperature and reaction pressure of each simulator to 750 °C and 1 bar.

[0135] Configure the fourth simulator 210 according to the reaction of high-temperature cracking to generate carbon deposition, small molecule olefins and alkanes. Configure the fifth simulator 220 according to the reaction of unreacted or incompletely reacted diesel to generate large molecule alkanes or aromatics. The fourth simulator 210 and the fifth simulator 220 are respectively the "RGibbs" module based on the principle of minimum Gibbs free energy. At the same time, set the reaction temperature and reaction pressure of each simulator to 750 °C and 1 bar.

[0136] Configure the sixth simulator 230 according to the reaction of high-temperature cracking to generate carbon deposition, small molecule olefins and alkanes. The sixth simulator 230 is the "Sep" module. Set the mass fraction of the substance "C" in the carbon deposition stream to 100%, and the mass fractions of other substances to 0.

[0137] Configure the third simulation module 300 according to the accompanying reactions occurring in the autothermal reforming reaction of diesel. The third simulation module 300 is the "RStoic" module of the stoichiometric reactor in ASPEN. Set the reaction conversion rate to 60%, and set its reaction temperature and reaction pressure to 750 °C and 1 bar.

[0138] Among them, the first simulator 110, the second simulator 120, the third simulator 130, the fourth simulator 210, and the fifth simulator 220 are connected in parallel, and the third simulation module 300 is connected in series with the first simulation module 100 composed of the first simulator 110, the second simulator 120, and the third simulator 130. The sixth simulator 230 is connected in series with the fourth simulator 210 and is located behind the fourth simulator 210. Thus, a simulation system is constructed.

[0139] Under the reaction conditions to be predicted in Table 3, the simulation components of the diesel to be predicted in Example 2 are simulated using the above simulation system. At the same time, the conversion rates of the simulators in the first simulator 110, the second simulator 120, and the third simulator 130 are set to 100%, and their reaction temperatures and reaction pressures are set to 750 °C and 1 bar. The reaction temperatures and reaction pressures of the simulators in the fourth simulator 210 and the fifth simulator 220 are 750 °C and 1 bar. The sixth simulator 230 is set so that the proportion of the substance "C" in the carbon deposition stream in the "Sep" module is 100%, and the proportions of other substances are set to 0. The reaction conversion rate of the third simulation module 300 is set to 60%, and its reaction temperature and reaction pressure are set to 750 °C and 1 bar.

[0140] Table 3 Reaction conditions to be predicted

[0141]

[0142] Using the above simulation system to conduct autothermal reforming reaction simulation, the reformed gas components and molar ratios obtained are: N 2 21.3%, H 2 53.5%, CO 9.6%, CH 4 0%, CO 2 15.5%.

[0143] To verify the effectiveness of the model, an autothermal reforming experiment was conducted on No. 0 diesel, and 10 sets of reformed component data were collected. The average values of the experimental reformed gas components and molar ratios are: N 2 26.04%, H 2 47.12%, CO 4.66%, CH 4 0.67%, CO 2 13.81%.

[0144] Figures 2 to 4 For the comparison between the fitting of the simulation system for the autothermal reforming reaction and the experimental test results. From Figures 2 to 4 it can be seen that the predicted values of the simulation system and the experimental values can be in good agreement, indicating that the model can well predict the composition and proportion of the products of the diesel autothermal reforming reaction.

[0145] Comparative Example 1

[0146] As Figure 5 shown, the fourth simulation module 400 of the simulation system for predicting the autothermal reforming reaction of diesel is a module that performs simulation based on the principle of minimum Gibbs free energy, namely the Gibbs reactor. The Gibbs reactor takes the minimum Gibbs free energy as the criterion for reaching reaction equilibrium, and at the same time satisfies the mass balance and energy balance, without considering the specific reaction process and mechanism, which is a simple and fast modeling method. Hereinafter, this simulation system will be simply referred to as the Gibbs model.

[0147] Under the reaction conditions to be predicted in Table 3, the autothermal reformer is simulated using the Gibbs model, and its reaction temperature is set to 750 °C and the reaction pressure is set to 1 bar to obtain the corresponding predicted reaction results.

[0148] Figures 6 to 8 is a comparison between the Gibbs model and the experimental results. It can be seen that the results of the Gibbs model are quite different from the experiment. The proportions of H 2 and CO are significantly higher than those in the experiment, while the proportion of N 2 used as a reference is significantly lower, and the proportion of CO 2 is relatively close. H 2 and CO are fuels for the SOFC stack, and their proportions, that is, partial pressures, are crucial for accurately calculating the output power of the stack. The Gibbs reactor is too ideal.

[0149] Although the present application has been described with reference to the preferred embodiments, various improvements can be made to it and components therein can be replaced with equivalents without departing from the scope of the present application. In particular, as long as there is no structural conflict, the various technical features mentioned in each embodiment can be combined in any way. The present application is not limited to the specific embodiments disclosed herein, but includes all technical solutions falling within the scope of the claims.

Claims

1. A simulation system for predicting the autothermal reforming reaction of diesel fuel, characterized in that, it includes: A first simulation module, configured to simulate the autothermal reforming main reaction and the complete oxidation reaction that occur in the autothermal reforming of the diesel fuel to be predicted according to the reaction conditions to be predicted, and obtain a first predicted reaction result. The first simulation module performs the simulation based on the stoichiometric ratio. The reaction conditions to be predicted include reaction temperature, reaction raw materials, and reaction pressure, and the reaction raw materials include the diesel fuel to be predicted; A second simulation module, configured to simulate the reactions of high-temperature cracking of the diesel fuel to be predicted to generate carbon deposition, small-molecule olefins, and alkanes, as well as the reactions of unreacted or incompletely reacted diesel fuel to generate large-molecule alkanes or aromatics in the autothermal reforming reaction according to the reaction conditions to be predicted, and obtain a second predicted reaction result. The second simulation module performs the simulation based on the principle of minimum Gibbs free energy; A third simulation module, configured to receive the first predicted reaction result and simulate the accompanying reactions that occur in the autothermal reforming of the diesel fuel to be predicted under the reaction conditions to be predicted, and obtain a third predicted reaction result. The third simulation module performs the simulation based on the stoichiometric ratio; A summarization module, configured to receive and summarize the second predicted reaction result and the third predicted reaction result to obtain the products and product contents in the autothermal reforming reaction of the diesel fuel to be predicted; wherein, the diesel fuel to be predicted includes simulation components; the simulation components include substitute substances determined according to the hydrocarbon components of the diesel fuel to be predicted, and the mass percentage and carbon number distribution of each substitute substance determined according to the content of the hydrocarbon components of the diesel fuel to be predicted; the substitute substances include replacing the paraffins and naphthenes in the hydrocarbon components of the diesel fuel to be predicted with normal alkanes, retaining the monocyclic aromatics in the hydrocarbon components of the diesel fuel to be predicted, and retaining the bicyclic aromatics in the hydrocarbon components of the diesel fuel to be predicted.

2. The simulation system according to claim 1, characterized in that, the first simulation module includes: A first simulator, configured to simulate the steam reforming reaction in the autothermal reforming main reaction according to the reaction conditions to be predicted, and obtain a first sub-predicted reaction result; A second simulator, configured to simulate the partial oxidation reforming reaction in the autothermal reforming main reaction according to the reaction conditions to be predicted, and obtain a second sub-predicted reaction result; A third simulator, configured to simulate the complete oxidation reaction according to the reaction conditions to be predicted, and obtain a third sub-predicted reaction result; A first determiner, configured to receive and summarize the first sub-predicted reaction result, the second predicted sub-reaction result, and the third sub-predicted reaction result to obtain the first predicted reaction result.

3. The simulation system according to claim 1, characterized in that, the second simulation module includes: A fourth simulator, configured to simulate the reaction of high-temperature cracking to generate carbon deposition, small-molecule olefins, and alkanes according to the reaction conditions to be predicted, and obtain a fourth sub-predicted reaction result; A fifth simulator, configured to simulate the reaction of unreacted or incompletely reacted diesel fuel to generate large-molecule alkanes or aromatics according to the reaction conditions to be predicted, and obtain a fifth sub-predicted reaction result; A second determiner, configured to receive and aggregate the fourth sub-predicted reaction result and the fifth predicted sub-reaction result to obtain the second predicted reaction result.

4. The simulation system according to claim 3, wherein, the simulation system further includes a sixth simulator; the sixth simulator is configured to receive the fourth sub-predicted reaction result, and simulate and separate the carbon deposition generated by high-temperature pyrolysis to obtain a seventh sub-predicted reaction result; the second determiner is configured to receive and aggregate the seventh sub-predicted reaction result and the fifth predicted sub-reaction result to obtain the second predicted reaction result.

5. A prediction method for diesel autothermal reforming reaction, wherein, the prediction method is applied to the simulation system for predicting diesel autothermal reforming reaction according to any one of claims 1-4, and the prediction method includes the following steps: According to the reaction conditions to be predicted, based on the stoichiometric ratio, simulate the autothermal reforming main reaction and the complete oxidation reaction that occur in the autothermal reforming of the diesel to be predicted, and obtain a first predicted reaction result. The first simulation module performs the simulation based on the stoichiometric ratio. The first predicted reaction result includes products and product contents. The reaction conditions to be predicted include reaction temperature, reaction raw materials, and reaction pressure. The reaction raw materials include the diesel to be predicted; According to the reaction conditions to be predicted, based on the stoichiometric ratio, simulate the reactions of the diesel to be predicted that occur in the autothermal reforming reaction, including high-temperature pyrolysis to generate carbon deposition, small-molecule olefins and alkanes, and the reactions of unreacted or incompletely reacted diesel to generate large-molecule alkanes or aromatics, and obtain a second predicted reaction result; the second simulation module performs the simulation based on the principle of minimum Gibbs free energy; the second predicted reaction result includes products and product contents; Receive the first predicted reaction result, and under the reaction conditions to be predicted, based on the stoichiometric ratio, simulate the accompanying reactions that occur in the autothermal reforming of the diesel to be predicted, and obtain a third predicted reaction result. The third simulation module performs the simulation based on the stoichiometric ratio; the third predicted reaction result includes products and product contents; Receive and aggregate the second predicted reaction result and the third predicted reaction result to obtain the products and product contents in the autothermal reforming reaction of the diesel to be predicted; wherein, the diesel to be predicted is a simulation component for simulating the diesel to be predicted; the method for obtaining the simulation component includes: Determine each alternative substance according to the hydrocarbon components of the diesel to be predicted; Determine the mass ratio of each alternative substance and the distribution of carbon numbers according to the content of the hydrocarbon components of the diesel to be predicted to obtain a simulation component; The step of determining each alternative substance according to the hydrocarbon components of the diesel to be predicted includes: Replace the paraffins and naphthenes in the hydrocarbon components of the diesel to be predicted with normal alkanes; Retain the monocyclic aromatics in the hydrocarbon components of the diesel to be predicted as alternative substances; Retain the bicyclic aromatics in the hydrocarbon components of the diesel to be predicted as alternative substances.

6. The prediction method according to claim 5, wherein, the step of determining the mass ratio of each alternative substance and the distribution of carbon numbers according to the content of the hydrocarbon components of the diesel to be predicted to obtain a simulation component includes: Determine the mass percentages and carbon number distributions of normal alkanes, monocyclic aromatic hydrocarbons, and bicyclic aromatic hydrocarbons based on the content of hydrocarbon components of the diesel to be predicted.

7. The prediction method according to claim 5, wherein, in the simulated components, the carbon number distribution of the normal alkanes is C9 - C20, and the mass percentage is 79.9%; the carbon number distribution of the monocyclic aromatic hydrocarbons is C11 - C18, and the mass percentage is 7.4%; the carbon number distribution of the bicyclic aromatic hydrocarbons is C10 - C14, and the mass percentage is 12.7%.

8. A simulation device for predicting the autothermal reforming reaction of diesel, comprising a processor and a memory storing computer program instructions, wherein, when the processor executes the computer program instructions, the steps of the method according to any one of claims 5 - 7 are implemented.

9. A computer storage medium, wherein, computer program instructions are stored on the computer storage medium, and when the computer program instructions are executed by a processor, the prediction method according to any one of claims 5 - 7 is implemented.

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