CN115841850A - Method and device for predicting molecular-level catalytic cracking reaction product based on temperature change - Google Patents
Method and device for predicting molecular-level catalytic cracking reaction product based on temperature change Download PDFInfo
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Abstract
The embodiment of the application provides a method and a device for predicting a molecular catalytic cracking reaction product based on temperature change, belonging to the field of oil refining processing. The method for predicting the molecular-scale catalytic cracking reaction product based on the temperature change comprises the following steps: dividing the cracking reaction zone of the riser reactor into a plurality of differential units; predicting a product of a first cracking reaction of the molecular component material in a first differential unit according to the first temperature by using a molecular dynamics reaction equation; obtaining a second temperature of the molecular component feed at the inlet of the second differential unit based on a first enthalpy change produced during the first cracking reaction; and predicting the products of the second cracking reaction of the molecular component materials in the second differential unit by utilizing a molecular dynamics reaction equation according to the second temperature until the prediction of the products of the cracking reaction in each differential unit in the plurality of differential units is completed.
Description
Technical Field
The application relates to the field of oil refining processing, in particular to a method and a device for predicting molecular catalytic cracking reaction products based on temperature change.
Background
The core idea of the structure-oriented aggregation (SOL) method is that all complex hydrocarbon molecules in the oil product can be resolved into molecular fragments or molecular structural groups, and the molecular structural groups are called structural vectors. In China, many researches on SOL models are carried out in recent years, product yield and property prediction, raw material optimal allocation, processing scheme adjustment and the like are carried out, and the application effect is good.
In the prior art, the SOL model is complex, the calculation amount of the reaction model at the molecular level is too large, the reaction model is restricted by the calculation capability of a computer at the early stage, the reaction process model is simplified, the temperature gradient distribution of a riser reactor in the catalytic cracking reaction process is not considered, and the temperature in the reactor is considered to be constant in the whole reaction process. However, in the actual catalytic cracking reaction process, as the reaction proceeds, the temperature in the riser reactor changes, and the reaction speed of molecular cracking is a function of the temperature, and assuming that the constant temperature in the riser reactor during the reaction process causes a large error in the calculation result of the reaction speed, which may reduce the accuracy of the prediction result of the reaction process model.
Therefore, how to consider the temperature change of the riser reactor in the catalytic cracking reaction process and use the reaction process model to predict the products of the molecular component materials more accurately is a technical problem to be solved urgently.
Disclosure of Invention
The embodiment of the application provides a method, a device, electronic equipment and a storage medium for predicting a molecular-level catalytic cracking reaction product based on temperature change, which are used for more accurately predicting the product of a molecular component material by using a reaction process model.
One embodiment of the present application provides a method for predicting a molecular-scale catalytic cracking reaction product based on temperature variation, the method including: dividing the cracking reaction zone of the riser reactor into a plurality of differential units; predicting a product of a first cracking reaction of the molecular component material in a first differential unit according to the first temperature by using a molecular dynamics reaction equation; wherein the first temperature is the temperature of the feed section of the riser reactor, and the first differential unit is a differential unit positioned at the inlet of the cracking reaction zone; obtaining a second temperature of said molecular component feed at an inlet of a second differentiating unit based upon a first enthalpy change produced during said first cracking reaction; predicting the products of the second cracking reaction of the molecular component materials in a second differential unit by utilizing a molecular dynamics reaction equation according to the second temperature until the prediction of the products of the cracking reaction in each differential unit in the plurality of differential units is completed; wherein the second differentiating unit is adjacent to the first differentiating unit.
In some embodiments, said deriving a second temperature of said molecular component feed at an inlet of a second differentiating unit as a function of a first enthalpy change produced during said first cracking reaction comprises: obtaining first heat generated in the first cracking reaction process according to the first enthalpy change generated in the first cracking reaction process; and calculating to obtain a second temperature of the molecular component material at the inlet of the second differential unit according to the first heat.
In some embodiments, said deriving a first amount of heat generated during said first cracking reaction based on a first enthalpy change generated during said first cracking reaction comprises: and obtaining the first heat according to the first enthalpy change and the first coefficient.
In some embodiments, said calculating a second temperature of said molecular component feed at an inlet of a second differentiating unit from said first heat comprises: obtaining a first temperature difference according to the first heat; and obtaining the second temperature according to the first temperature difference.
In some embodiments, the first temperature difference is obtained according to the following equation:
wherein ,
for said first temperature difference>
For the flow of the molecular component material, based on the measured value of the molecular component>
Is the specific heat of the molecular component material>
Is the first heat.
In some embodiments, the specific heat of the molecular component material is calculated by the formula:
wherein ,X mi is the first of the molecular component materialsiThe mass fraction of the individual molecular components,Cp oil is the specific heat of the molecular component material,Cp i is the first of the molecular component materialsiSpecific heat of each molecular component is obtained by the following formulaCp i ：
wherein ,A1 i 、A2 i 、A3 i is a coefficient associated with a characteristic factor of a molecule and a specific gravity of the molecule,
the temperature of the raw oil; the characteristic factor of the molecule is calculated from the following formula:
wherein ,
for a characteristic factor of the molecule, is selected>
Is the boiling point of the molecule and,Sis the specific gravity of the molecule;
boiling point of the molecule
Calculated from the following equation:
wherein ,
directing the molecular component structure to the radical vector in the lumpiOr a group>
Directing the molecular component structure to the radical vector in the lumpiThe number of atoms other than hydrogen in a group>
Directing the molecular component structure to the radical vector in the lumpiFirst order radical contribution of a radical>
Directing the molecular component structure to the radical vector in the lumpiThe second order group contribution of the individual groups,a、b、cto correct the parameters;
the specific gravity of the molecule is calculated by the following formula:
wherein ,
、
directing radical vectors in the lump for molecular component structures, respectivelyiA first contribution and a second contribution of the group,dare fixed parameters.
In some embodiments, the second temperature is obtained by the following equation:
wherein ,
is the first temperature, is>
Is the first temperature difference.
One embodiment of the present application provides an apparatus for predicting molecular-scale catalytic cracking reaction products based on temperature variation, the apparatus comprising: the differential unit dividing module is used for dividing the cracking reaction area of the riser reactor into a plurality of differential units; the first prediction module is used for predicting the products of the first cracking reaction of the molecular component materials in the first differential unit by utilizing a molecular dynamics reaction equation according to the first temperature; wherein the first temperature is the temperature of the feed section of the riser reactor and the first differentiating unit is a differentiating unit located at the inlet of the cracking reaction zone; the second temperature acquisition module is used for acquiring a second temperature of the molecular component material at an inlet of a second differential unit according to the first enthalpy change generated in the first cracking reaction process; the second prediction module is used for predicting the products of the second cracking reaction of the molecular component materials in the second differential unit by utilizing a molecular dynamics reaction equation according to the second temperature until the prediction of the products of the cracking reaction in each differential unit in the plurality of differential units is completed; wherein the second differentiating unit is adjacent to the first differentiating unit.
An embodiment of the present application provides an electronic device, which includes a memory and a processor, where the memory stores a computer program, and the processor executes the program to perform the method described above.
Embodiments of the present application provide a storage medium for storing a computer-readable program, which when executed performs the method as described above.
Compared with the prior art, the technical scheme provided by the embodiment of the application has at least the following advantages:
in embodiments provided herein, the cracking reaction zone of a riser reactor is divided into a plurality of differential units; predicting a product of a first cracking reaction of the molecular component material in a first differential unit according to the first temperature by using a molecular dynamics reaction equation; obtaining a second temperature of the molecular component feed at the inlet of the second differential unit based on a first enthalpy change produced during the first cracking reaction; and predicting the products of the second cracking reaction of the molecular component materials in the second differential unit by utilizing a molecular dynamics reaction equation according to the second temperature until the prediction of the products of the cracking reaction in each differential unit in the plurality of differential units is completed. Because the temperature change caused by the heat generated in the reaction process is considered in the prediction process, a more accurate prediction result can be obtained.
Drawings
The present application will be further explained by way of exemplary embodiments, which will be described in detail by way of the accompanying drawings. These embodiments are not intended to be limiting, and in these embodiments like numerals are used to indicate like structures, wherein:
FIG. 1 is a schematic diagram illustrating an application scenario of a method for predicting molecular-scale catalytic cracking reaction products based on temperature variation according to some embodiments of the present application;
FIG. 2 is an exemplary flow diagram of a method for predicting molecular scale catalytic cracking reaction products based on temperature change, according to some embodiments of the present disclosure;
FIG. 3 is an exemplary schematic diagram of a plurality of differentiation units shown according to some embodiments of the present application;
FIG. 4 is an exemplary schematic diagram of a predictive device for molecular scale catalytic cracking reaction products based on temperature changes, according to some embodiments of the present application;
FIG. 5 is a schematic diagram of an exemplary configuration of an electronic device according to some embodiments of the present application;
fig. 6 is an exemplary schematic diagram of 24 groups included in a structure-directed lumped method according to some embodiments of the present application.
Detailed Description
In order to more clearly illustrate the technical solutions of the embodiments of the present application, the drawings used in the description of the embodiments will be briefly introduced below. It is obvious that the drawings in the following description are only examples or embodiments of the application, from which the application can also be applied to other similar scenarios without inventive effort for a person skilled in the art. Unless otherwise apparent from the context, or otherwise indicated, like reference numbers in the figures refer to the same structure or operation.
It should be understood that "system", "apparatus", "unit" and/or "module" as used herein is a method for distinguishing different components, elements, parts, portions or assemblies at different levels. However, other words may be substituted by other expressions if they accomplish the same purpose.
As used in this application and the appended claims, the terms "a," "an," "the," and/or "the" are not intended to be inclusive in the singular, but rather are intended to be inclusive in the plural unless the context clearly dictates otherwise. In general, the terms "comprises" and "comprising" merely indicate that steps and elements are included which are explicitly identified, that the steps and elements do not form an exclusive list, and that a method or apparatus may include other steps or elements.
Flow charts are used herein to illustrate operations performed by systems according to embodiments of the present application. It should be understood that the preceding or following operations are not necessarily performed in the exact order in which they are performed. Rather, the various steps may be processed in reverse order or simultaneously. Meanwhile, other operations may be added to the processes, or a certain step or several steps of operations may be removed from the processes.
Fig. 1 is a schematic diagram of an application scenario of a prediction method for molecular-scale catalytic cracking reaction products based on temperature variation according to some embodiments of the present application.
As shown in fig. 1, a service end 110, a terminal 120 and a network 130 may be included in an application scenario.
In some embodiments, the server 110 and the terminal 120 may interact data or information through the network 130. For example, the server 110 may obtain information and/or data in the terminal 120 through the network 130, or may transmit information and/or data to the terminal 120 through the network 130.
Terminal 120 is an electronic device used by a user to predict the products of a molecular composition material during a catalytic cracking reaction. In some embodiments, the terminal 120 can predict the product of the molecular component materials during the catalytic cracking reaction according to the methods provided in the embodiments of the present application. Under the condition that the computing resources of the terminal 120 are limited, the server 110 may predict the product of the molecular component material in the catalytic cracking reaction process according to the method provided in the embodiment of the present application, and return the prediction result to the terminal 120, so that the terminal 120 displays the prediction result to the user. The terminal 120 can be one or any combination of a mobile device, a tablet computer, and the like having input and/or output capabilities.
The server 110 may be a single server or a group of servers. The set of servers may be centralized or distributed (e.g., the server 110 may be a distributed system), may be dedicated, or may be served simultaneously by other devices or systems. In some embodiments, the server 110 may be regional or remote. In some embodiments, the server 110 may be implemented on a cloud platform or provided in a virtual manner. By way of example only, the cloud platform may include a private cloud, a public cloud, a hybrid cloud, a community cloud, a distributed cloud, an internal cloud, a multi-tiered cloud, and the like, or any combination thereof.
In some embodiments, the network 130 may be any one or more of a wired network or a wireless network. For example, the network 130 may include a Local Area Network (LAN), a Wide Area Network (WAN), a Wireless Local Area Network (WLAN), a Metropolitan Area Network (MAN), etc., or any combination thereof.
For the convenience of understanding, the technical solutions of the present application are described below with reference to the accompanying drawings and embodiments.
FIG. 2 is an exemplary flow diagram of a method for predicting molecular scale catalytic cracking reaction products based on temperature change, according to some embodiments of the present application. As shown in fig. 2, the method for predicting the reaction product of molecular-scale catalytic cracking based on the temperature change comprises the following steps.
In step S210, the cracking reaction zone of the riser reactor is divided into a plurality of differentiation units.
As shown in fig. 3, the riser reactor is provided with a pre-lifting section, a feeding section and a cracking reaction zone from bottom to top, and fig. 3 is only used as an example, and the length of the actual cracking reaction zone is far larger than the diameter of the riser reactor. The riser reactor is vertically pneumatically conveyed, and after molecular component materials enter the cracking reaction zone from the feeding section, catalytic cracking reaction is carried out along with the rising process.
In a specific implementation, as shown in fig. 3, the cracking reaction region may be divided into a plurality of differentiation units arranged in series, and the length of each differentiation unit may be the same or different, and is not limited by the description of the present specification. The actual catalytic cracking reaction is a continuous process, in the embodiment of the application, in order to obtain the heat generated by the molecular component material in the reaction process, the catalytic cracking reaction process is divided into a first cracking reaction and a second cracking reaction in turn according to a differential unit, wherein 8230, and the cracking reaction depth is gradually increased along the ascending process of the molecular component material along a cracking reaction zone.
Step S220, predicting a product of a first cracking reaction of the molecular component material in the first differential unit according to the first temperature by using a molecular dynamics reaction equation.
The molecular dynamics equation is as follows:
wherein ,
is a pre-finger factor or a frequency factor>
In order to activate the energy, the energy of the catalyst,Tis the system temperature>
Is based on the catalyst concentration>
Is catalytically active, is based on>
In order to determine the concentration of the molecular components participating in the reaction,Pis the pressure of the system, and the pressure of the system,eis the pressure index of the reaction and is,Ris the gas constant.
As the catalytic cracking reaction proceeds, the product of small molecules increases, the concentration of molecular components changes, and the pressure drop of the system changes.
The first temperature is the temperature of the feed section of the riser reactor. As shown in fig. 3, the first differentiating unit is a differentiating unit located at the inlet of the cracking reaction zone. The first cracking reaction is accompanied by an endothermic and exothermic process: the molecular component materials release heat in the cracking reaction process, and the product mixture generated by the reaction absorbs the heat, so that the heat balance is finally achieved.
Step S230, obtaining a second temperature of the molecular component material at the inlet of the second differentiation unit according to the first enthalpy change generated during the first cracking reaction.
In some embodiments, the first heat generated during the first cracking reaction may be derived based on a first enthalpy change generated during the first cracking reaction; and calculating a second temperature of the molecular component material at the inlet of the second differential unit according to the first heat.
The energy released or absorbed during a chemical reaction can be expressed in terms of heat (or converted to corresponding heat), known as the heat of reaction, or as the change in enthalpy. The enthalpy change is equal to the amount of change in the enthalpy of the object. Enthalpy is a state function of the thermodynamic energy of an object: the thermal effect in a system is equal to the sum of the energy in the system plus the product of its volume and the pressure acting on the system from the outside. In general, an enthalpy change Δ H = total amount of enthalpy of product — total amount of enthalpy of reactant, Δ H of "+" indicates an endothermic reaction, and Δ H of "-" indicates an exothermic reaction.
The change in enthalpy during the reaction can be calculated in various ways and is not limited by the description of the present specification. For example, calculations can be made according to the thermochemical equation: the enthalpy change is proportional to the amount of each substance of the reactants. For another example, the total enthalpy of the reactants and products can be calculated as: Δ H = H (reaction product) -H (reactant).
In some embodiments, after calculating the first enthalpy change, a first heat may be obtained based on the first enthalpy change and the first coefficient.
In some embodiments, the first coefficient is a coefficient prior to the first enthalpy change, the first coefficient being 1, i.e.: the first enthalpy change is used as a first heat.
After obtaining the first heat, a first temperature difference can be obtained according to the first heat; and obtaining a second temperature according to the first temperature difference. In a specific implementation, the first temperature difference may be obtained according to the following formula:
in the formula (1), the first and second groups,
is the first temperature difference, is greater than or equal to>
The flow of the molecular component material can be expressed in kg/h>
Is the specific heat of the molecular component material>
Is the first heat.
In the specific implementation process, the specific heat of the molecular component materials can be calculated by the following formula
：
In the formula (2),X mi as the molecular constituent of the materialiThe mass fraction of the individual molecular components,nrepresents the number of molecular components in the molecular component material,Cp oil is the specific heat of the molecular component material,Cp i is the molecular component materialiSpecific heat of each molecular component is obtained by the following formulaCp i ：
In the formula (6), the first and second groups,A1 i 、A2 i 、A3 i a coefficient associated with a characteristic factor of the molecule and a specific gravity of the molecule,
is the temperature of the feed oil.
In some embodiments, the coefficientsA1 i 、A2 i 、A3 i The reaction system is calculated by the following formula:
(1) liquid with Tr less than or equal to 0.85
A1=-4.90383+(0.099319+0.104281S)k w +(4.81407-0.194833k w )/S
A2=(1+0.82463k w )*(8.453551-2.082565/S)*10 -4
A3=-(1+0.82463k w )*(3.937580-0.9625617/S)*10 -7
(2) Gas or liquid with Tr > 0.85:
A1=-1.492343+0.124432k w +A4(1.23519-1.04025/S)
A2=-[2.20412-(1.16993-0.04177k w )k w +A4(4.54307-3.82042/S)]*10 -3
A3=(2.29876+0.119917*A4)*10 -6
wherein Tr is the contrast temperature of the molecule, i.e. the absolute temperature of the gas molecule in its actual state and the gasS is the specific gravity of the molecule;
is the characteristic factor of the molecule.
In some embodiments, the characteristic factor of the molecule is calculated by the following formula:
in the formula (4), wherein,
for a characteristic factor of the molecule, is selected>
Is the boiling point of the molecule and,Sis the specific gravity of the molecule.
In some embodiments, the boiling point of the molecule
Calculated from the following equation:
in the formula (5), the first and second groups,
directing the molecular component structure to the radical vector in the lumpiThe number of the radicals is,
directing the molecular component structure to the radical vector in the lumpiThe number of atoms other than hydrogen in a group>
Directing the molecular component structure to the radical vector in the lumpiThe first order radical contribution of each radical,
is a moleculeDirecting the constituent structure to the radical vector in the lumpiThe second order group contribution of the individual groups,a、b、cin order to modify the parameters of the device,a、b、ccorrelation regression can be performed according to measured data of known molecular components, and then the boiling point of the molecular component of unknown measured data is calculated by epitaxy, so as to obtain a correction coefficient (i.e. the correction coefficient can be obtained by collecting a set of published structure-oriented lumped SOL of the molecular component and corresponding boiling point data regression).
In some embodiments, the specific gravity of the molecule is calculated using the following formula:
in the formula (6), the first and second groups,
、
directing radical vectors in the lump for molecular component structures, respectivelyiA first contribution and a second contribution of the group,din order to fix the parameters of the device,dcan be obtained by collecting a set of published structure-directed lumped SOL of molecular components and corresponding regression of specific gravity data.
The 24 groups of the structure-directed lumped method are shown in fig. 6, wherein A6 is a benzene ring; a4 is a four carbon aromatic ring increment attached to another aromatic ring; a2 is an aromatic ring increment containing two carbons; n6 and N5 are aliphatic rings with 6 carbons and 5 carbons respectively; n4, N3, N2 and N1 are respectively aliphatic ring increment representing 4 carbons, 3 carbons, 2 carbons and 1 carbon which are connected on an aromatic ring or a naphthenic ring; r is the number of carbons other than the ring carbon; me refers to the number of methyl groups attached to the aromatic or aliphatic ring of the molecule; br is the number of alkyl substituents attached to an alkyl, alkenyl or alkyl branch; AA represents a bridge between the two rings; IH to specify the hydrogen increment of the degree of molecular unsaturation (except for unsaturation on the aromatic ring); NS, NN and NO are sulfur, nitrogen and oxygen atoms connecting two carbon atoms; RS, RN and RO respectively represent sulfur, nitrogen and oxygen atoms among the hydrocarbons; AN represents a nitrogen atom on AN aromatic ring; KO represents a carbonyl or aldehyde oxygen atom; ni and V represent metal nickel and vanadium atoms.
In some embodiments, the second temperature may be obtained by the following equation:
in the formula (7), the first and second groups,
is the first temperature, is>
Is the first temperature difference.
Step S240, predicting the products of the second cracking reaction of the molecular component materials in the second differential unit by utilizing a molecular dynamics reaction equation according to the second temperature until the prediction of the products of the cracking reaction in each differential unit in the plurality of differential units is completed; wherein the second differentiating unit is adjacent to the first differentiating unit.
In a specific implementation, the temperature at the inlet of each differentiating unit can be obtained by circularly executing the methods described in steps S210 to S240, and the product of the cracking reaction occurring in each differentiating unit can be predicted according to the temperature at the inlet.
In the embodiment provided by the application, the cracking reaction area is divided into a plurality of differential units, the temperature at the inlet of the next differential unit is obtained according to the heat generated in the cracking reaction process of each differential unit, and the product generated in the next reaction process is predicted according to the temperature, so that a more accurate prediction result can be obtained.
FIG. 4 is an exemplary schematic diagram of a predictive device for molecular scale catalytic cracking reaction products based on temperature changes, according to some embodiments of the present application.
As shown in fig. 4, the apparatus 400 for predicting molecular-scale catalytic cracking reaction products based on temperature variation includes: a differential unit partitioning module 410, a first prediction module 420, a second temperature acquisition module 430, and a second prediction module 440.
A differentiation unit partitioning module 410 for partitioning the cracking reaction zone of the riser reactor into a plurality of differentiation units.
A first prediction module 420 for predicting a product of a first cracking reaction of a molecular component feed in a first differentiation unit based on a first temperature using a molecular dynamics reaction equation; wherein the first temperature is the temperature of the feed section of the riser reactor and the first differential unit is a differential unit located at the inlet of the cracking reaction zone.
A second temperature obtaining module 430, configured to obtain a second temperature of the molecular component material at an inlet of the second differentiating unit according to the first enthalpy change generated during the first cracking reaction.
A second prediction module 440 configured to predict a product of a second cracking reaction of the molecular component material in a second differential unit according to the second temperature by using a molecular dynamics reaction equation until the prediction of the product of the cracking reaction in each of the plurality of differential units is completed; wherein the second differentiating unit is adjacent to the first differentiating unit.
In some embodiments, said deriving a second temperature of said molecular component feed at an inlet of a second differentiating unit based on a first enthalpy change produced during said first cracking reaction comprises: obtaining first heat generated in the first cracking reaction process according to the first enthalpy change generated in the first cracking reaction process; and calculating to obtain a second temperature of the molecular component material at the inlet of the second differential unit according to the first heat.
In some embodiments, said deriving a first heat generated during said first cracking reaction based on a first enthalpy change generated during said first cracking reaction comprises: and obtaining the first heat according to the first enthalpy change and the first coefficient.
In some embodiments, said calculating a second temperature of said molecular component feed at an inlet of a second differentiating unit from said first heat comprises: obtaining a first temperature difference according to the first heat;
and obtaining the second temperature according to the first temperature difference.
In some embodiments, the first temperature difference is derived according to the following equation:
wherein ,
for said first temperature difference>
For the flow of the molecular component material, based on the measured value of the molecular component>
Is the specific heat of the molecular component material>
Is the first heat.
In some embodiments, the specific heat of the molecular component material is calculated by the formula:
wherein ,X mi is the first of the molecular component materialsiThe mass fraction of the individual molecular components,Cp oil is the specific heat of the molecular component material,Cp i is the first of the molecular component materialsiSpecific heat of each molecular component is obtained by the following formulaCp i ：
wherein ,A1 i 、A2 i 、A3 i is a coefficient associated with a characteristic factor of a molecule and a specific gravity of the molecule,
is the temperature of the feed oil.
The characteristic factor of the molecule is calculated from the following formula:
wherein ,
for a characteristic factor of the molecule, is selected>
Is the boiling point of the molecule and,Sis the specific gravity of the molecule;
boiling point of the molecule
Calculated from the following equation:
wherein ,
directing the molecular component structure to the radical vector in the lumpiOr a group>
Directing the molecular component structure to the radical vector in the lumpiThe number of atoms other than hydrogen in a group>
Directing the molecular component structure to the radical vector in the lumpiFirst order radical contribution of a radical>
Directing the molecular component structure to the radical vector in the lumpiThe second order group contribution of the individual groups,a、b、cto correct the parameters;
the specific gravity of the molecule is calculated by the following formula:
wherein ,
、
directing radical vectors in the lump for molecular component structures, respectivelyiA first contribution and a second contribution of the group,dare fixed parameters.
In the embodiment of the prediction apparatus for molecular-scale catalytic cracking reaction products based on temperature variation, the specific processing of each module and the technical effects thereof can refer to the relevant descriptions in the corresponding method embodiments, and are not repeated herein.
FIG. 5 is a schematic diagram of an exemplary configuration of an electronic device for molecular scale catalytic cracking reaction products based on temperature variation, according to some embodiments of the present disclosure.
As shown in fig. 5, the electronic device includes: at least one processor 501, at least one communication interface 502, at least one memory 503, and at least one communication bus 504; optionally, the communication interface 502 may be an interface of a communication module, such as an interface of a GSM module; the processor 501 may be a processor CPU, or an Application Specific Integrated Circuit ASIC (Application Specific Integrated Circuit), or one or more Integrated circuits configured to implement an embodiment of the invention. The memory 503 may comprise high-speed RAM memory, and may also include non-volatile memory (non-volatile memory), such as at least one disk memory. The memory 503 stores a program, and the processor 501 calls the program stored in the memory 503 to execute some or all of the method embodiments.
The present application relates to a storage medium for storing a computer-readable program which, when executed, performs some or all of the method embodiments described above.
Alternatively, the storage medium may be a non-transitory computer readable storage medium, which may be, for example, a ROM, a Random Access Memory (RAM), a CD-ROM, a magnetic tape, a floppy disk, an optical data storage device, and the like.
Based on the same inventive concept, the present application further provides a computer program product, which includes a computer program, and when the program is executed by a processor, the computer program implements some or all of the method embodiments described above.
Having thus described the basic concept, it will be apparent to those skilled in the art that the foregoing detailed disclosure is to be considered merely illustrative and not restrictive of the broad application. Various modifications, improvements and adaptations to the present application may occur to those skilled in the art, although not explicitly described herein. Such modifications, improvements and adaptations are proposed in the present application and thus fall within the spirit and scope of the exemplary embodiments of the present application.
Also, this application uses specific language to describe embodiments of the application. Reference to "one embodiment," "an embodiment," and/or "some embodiments" means a feature, structure, or characteristic described in connection with at least one embodiment of the application. Therefore, it is emphasized and should be appreciated that two or more references to "an embodiment" or "one embodiment" or "an alternative embodiment" in various places throughout this application are not necessarily all referring to the same embodiment. Furthermore, certain features, structures, or characteristics may be combined as suitable in one or more embodiments of the application.
Additionally, the order in which elements and sequences of the processes described herein are processed, the use of alphanumeric characters, or the use of other designations, is not intended to limit the order of the processes and methods described herein, unless explicitly claimed. While various presently contemplated embodiments of the invention have been discussed in the foregoing disclosure by way of example, it is to be understood that such detail is solely for that purpose and that the appended claims are not limited to the disclosed embodiments, but, on the contrary, are intended to cover all modifications and equivalent arrangements that are within the spirit and scope of the embodiments herein. For example, although the system components described above may be implemented by hardware devices, they may also be implemented by software-only solutions, such as installing the described system on an existing server or mobile device.
Similarly, it should be noted that in the preceding description of embodiments of the application, various features are sometimes grouped together in a single embodiment, figure, or description thereof for the purpose of streamlining the disclosure aiding in the understanding of one or more of the embodiments. This method of disclosure, however, is not intended to require more features than are expressly recited in the claims. Indeed, the embodiments may be characterized as having less than all of the features of a single embodiment disclosed above.
Numerals describing the number of components, attributes, etc. are used in some embodiments, it being understood that such numerals used in the description of the embodiments are modified in some instances by the use of the modifier "about", "approximately" or "substantially". Unless otherwise indicated, "about", "approximately" or "substantially" indicates that the number allows a variation of ± 20%. Accordingly, in some embodiments, the numerical parameters used in the specification and claims are approximations that may vary depending upon the desired properties of the individual embodiments. In some embodiments, the numerical parameter should take into account the specified significant digits and employ a general digit preserving approach. Notwithstanding that the numerical ranges and parameters setting forth the broad scope of the range are approximations, in the specific examples, such numerical values are set forth as precisely as possible within the scope of the application.
The entire contents of each patent, patent application publication, and other material cited in this application, such as articles, books, specifications, publications, documents, and the like, are hereby incorporated by reference into this application. Except where the application is filed in a manner inconsistent or contrary to the present disclosure, and except where the claim is filed in its broadest scope (whether present or later appended to the application) as well. It is noted that the descriptions, definitions and/or use of terms in this application shall control if they are inconsistent or contrary to the statements and/or uses of the present application in the material attached to this application.
Finally, it should be understood that the embodiments described herein are merely illustrative of the principles of the embodiments of the present application. Other variations are also possible within the scope of the present application. Thus, by way of example, and not limitation, alternative configurations of the embodiments of the present application can be viewed as being consistent with the teachings of the present application. Accordingly, the embodiments of the present application are not limited to only those embodiments explicitly described and depicted herein.
Claims (10)
1. A method for predicting molecular-scale catalytic cracking reaction products based on temperature variation, the method comprising:
dividing the cracking reaction zone of the riser reactor into a plurality of differential units;
predicting a product of a first cracking reaction of the molecular component material in a first differential unit according to the first temperature by using a molecular dynamics reaction equation; wherein the first temperature is the temperature of the feed section of the riser reactor, and the first differential unit is a differential unit positioned at the inlet of the cracking reaction zone;
obtaining a second temperature of said molecular component feed at an inlet of a second differentiating unit based upon a first enthalpy change produced during said first cracking reaction;
predicting the products of the second cracking reaction of the molecular component materials in a second differential unit by utilizing a molecular dynamics reaction equation according to the second temperature until the prediction of the products of the cracking reaction in each differential unit in the plurality of differential units is completed; wherein the second differentiating unit is adjacent to the first differentiating unit.
2. The method of claim 1 wherein said deriving a second temperature of said molecular component feed at an inlet of a second differentiating unit based on a first enthalpy change produced during said first cracking reaction comprises:
obtaining first heat generated in the first cracking reaction process according to the first enthalpy change generated in the first cracking reaction process;
and calculating to obtain a second temperature of the molecular component material at the inlet of the second differential unit according to the first heat.
3. The method of claim 2, wherein said deriving a first amount of heat generated during said first cracking reaction based on a first enthalpy change generated during said first cracking reaction comprises:
and obtaining the first heat according to the first enthalpy change and the first coefficient.
4. The method of claim 2, wherein said calculating a second temperature of said molecular component feed at an inlet of a second differentiating unit from said first heat comprises:
obtaining a first temperature difference according to the first heat;
and obtaining the second temperature according to the first temperature difference.
5. The method of claim 4, wherein the first temperature difference is derived according to the following equation:
6. The method of claim 5, wherein the specific heat of the molecular component material is calculated by the formula:
the characteristic factor of the molecule is calculated from the following formula:
boiling point of the molecule
Calculated from the following equation:
the specific gravity of the molecule is calculated by the following formula:
7. The method of claim 4, wherein the second temperature is obtained by the following equation:
8. An apparatus for predicting molecular-scale catalytic cracking reaction products based on temperature variation, the apparatus comprising:
the differential unit dividing module is used for dividing the cracking reaction area of the riser reactor into a plurality of differential units;
the first prediction module is used for predicting the products of the first cracking reaction of the molecular component materials in the first differential unit by utilizing a molecular dynamics reaction equation according to the first temperature; wherein the first temperature is the temperature of the feed section of the riser reactor, and the first differential unit is a differential unit positioned at the inlet of the cracking reaction zone;
the second temperature acquisition module is used for acquiring a second temperature of the molecular component material at an inlet of a second differential unit according to the first enthalpy change generated in the first cracking reaction process;
the second prediction module is used for predicting the products of the second cracking reaction of the molecular component materials in the second differential unit by utilizing a molecular dynamics reaction equation according to the second temperature until the prediction of the products of the cracking reaction in each differential unit in the plurality of differential units is completed; wherein the second differentiating unit is adjacent to the first differentiating unit.
9. An electronic device for molecular scale catalytic cracking reaction products based on temperature variation, the electronic device comprising a memory storing a computer program and a processor executing the program to perform the method according to any of claims 1 to 7.
10. A storage medium storing a computer readable program which, when executed, performs the method of any of claims 1 to 7.
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Citations (8)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN104462754A (en) * | 2014-10-30 | 2015-03-25 | 神华集团有限责任公司 | Direct coal liquefaction reaction kinetic model modeling method |
| WO2016048252A1 (en) * | 2014-09-26 | 2016-03-31 | Türki̇ye Petrol Rafi̇neri̇leri̇ A.Ş. Tüpraş | Reactor modelling method for fluidized-bed catalytic cracking unit |
| CN105631107A (en) * | 2015-12-23 | 2016-06-01 | 浙江中控软件技术有限公司 | Prediction method and apparatus for fluidized catalytic cracking reaction |
| CN106778008A (en) * | 2016-12-28 | 2017-05-31 | 中南大学 | A kind of method for optimizing hydrocracking process reaction condition |
| CN108707473A (en) * | 2018-04-25 | 2018-10-26 | 清华大学 | A kind of hydrocracking process modeling method based on structure directing lump |
| CN111899801A (en) * | 2020-06-12 | 2020-11-06 | 中国石油天然气股份有限公司 | Reactant concentration calculation method, device and system and storage medium |
| CN111892939A (en) * | 2020-06-12 | 2020-11-06 | 中国石油天然气股份有限公司 | Crude oil distillation cutting method, system, equipment and storage medium |
| CN111892938A (en) * | 2020-06-12 | 2020-11-06 | 中国石油天然气股份有限公司 | Method, system, device and storage medium for determining crude oil molecule composition |
-
2023
- 2023-02-20 CN CN202310133371.6A patent/CN115841850B/en active Active
Patent Citations (8)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| WO2016048252A1 (en) * | 2014-09-26 | 2016-03-31 | Türki̇ye Petrol Rafi̇neri̇leri̇ A.Ş. Tüpraş | Reactor modelling method for fluidized-bed catalytic cracking unit |
| CN104462754A (en) * | 2014-10-30 | 2015-03-25 | 神华集团有限责任公司 | Direct coal liquefaction reaction kinetic model modeling method |
| CN105631107A (en) * | 2015-12-23 | 2016-06-01 | 浙江中控软件技术有限公司 | Prediction method and apparatus for fluidized catalytic cracking reaction |
| CN106778008A (en) * | 2016-12-28 | 2017-05-31 | 中南大学 | A kind of method for optimizing hydrocracking process reaction condition |
| CN108707473A (en) * | 2018-04-25 | 2018-10-26 | 清华大学 | A kind of hydrocracking process modeling method based on structure directing lump |
| CN111899801A (en) * | 2020-06-12 | 2020-11-06 | 中国石油天然气股份有限公司 | Reactant concentration calculation method, device and system and storage medium |
| CN111892939A (en) * | 2020-06-12 | 2020-11-06 | 中国石油天然气股份有限公司 | Crude oil distillation cutting method, system, equipment and storage medium |
| CN111892938A (en) * | 2020-06-12 | 2020-11-06 | 中国石油天然气股份有限公司 | Method, system, device and storage medium for determining crude oil molecule composition |
Non-Patent Citations (3)
| Title |
|---|
| GALINA NAZAROVA 等: "Prediction of residue coke content and operating modes of regenerator in the catalytic cracking technology", PETROLEUM SCIENCE AND TECHNOLOGY * |
| 祝然;沈本贤;刘纪昌;: "减压蜡油催化裂化结构导向集总动力学模型研究", 石油炼制与化工 * |
| 陈华;皮志鹏;刘逸锋;刘纪昌;沈本贤;: "基于结构导向集总的催化裂化MIP工艺反应动力学模型Ⅰ.模型的建立和验证", 石油化工 * |
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