CN108279251A - A kind of method and its device of petroleum molecules level separation process simulation - Google Patents
A kind of method and its device of petroleum molecules level separation process simulation Download PDFInfo
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- CN108279251A CN108279251A CN201810077071.XA CN201810077071A CN108279251A CN 108279251 A CN108279251 A CN 108279251A CN 201810077071 A CN201810077071 A CN 201810077071A CN 108279251 A CN108279251 A CN 108279251A
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- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N25/00—Investigating or analyzing materials by the use of thermal means
- G01N25/02—Investigating or analyzing materials by the use of thermal means by investigating changes of state or changes of phase; by investigating sintering
- G01N25/08—Investigating or analyzing materials by the use of thermal means by investigating changes of state or changes of phase; by investigating sintering of boiling point
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- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N25/00—Investigating or analyzing materials by the use of thermal means
- G01N25/02—Investigating or analyzing materials by the use of thermal means by investigating changes of state or changes of phase; by investigating sintering
- G01N25/12—Investigating or analyzing materials by the use of thermal means by investigating changes of state or changes of phase; by investigating sintering of critical point; of other phase change
Abstract
The present invention provides a kind of methods of petroleum molecules level separation process simulation and its device, this method to include：(1) formulate and include the library of molecules of the full fraction segment molecule of oil sample, and in predictive molecule library molecule property；(2) content of molecule in library of molecules is calculated and is optimized, it is established that the composition model of oil sample molecular composition can be represented；(3) property according to the molecule of composition oil sample in separation process, several virtual components are divided by the molecular composition of composition model petrochina sample；And preserve the mapping ruler mutually converted；(4) according to the molecular composition of virtual component, the property of virtual component is calculated；And carry out calculation of thermodynamics using each virtual component as pure component；(5) by retrodicting the mapping ruler, the molecular composition of separation product in separation process is obtained.Scheme provided by the invention can provide oil sample and its molecular level information of fraction, and described in flowsheeting calculating is the true behavior of molecule.
Description
Technical field
The invention belongs to PETROLEUM PROCESSING fields, and in particular to a kind of method of petroleum molecules level separation process simulation and its
Device.
Background technology
As oil quality standard and environmental requirement are increasingly strict, PETROLEUM PROCESSING technique and product quality also proposed more
High requirement.This promotes the process simulation of PETROLEUM PROCESSING technique to develop towards molecular level.
Flowsheeting is the basis of technological design, be transformed for actual industrial production and optimization in terms of, be also section
It learns decision and provides theoretical foundation and basis.Modern process simulation software is all that oil is partitioned into line number value meter according to boiling range
It calculates.Oil is cut into a limited number of narrow fraction, referred to as virtual component by boiling range, using each virtual component as pure group
Divide and is calculated.This method is not related to the essence of the molecular behavior in petroleum refining process.Oil is only obtained completely to divide
Son composition, the property of a raw material can be fully described from molecule angle, and predict the behavior for detaching and reacting.Oil is high
Complicated mixture system is spent, the result obtained by various analytical instrument is all only a side of raw molecule composition,
Its complete molecular composition can not be obtained.
The physical property of oil has guidance for the technology Calculation of petroleum refining process, lectotype selection and device design etc.
Property meaning, while be also influence petroleum product-quality key factor.The property for obtaining molecule using conventional method mainly has
It is following two：One is the properties for measuring petroleum department's fractionation point, are then empirically associated with the property for extrapolating other fractions；Separately
One is correlation model is concluded using a large amount of measured datas, it is associated with to obtain those by properties such as boiling point, API, density, molecular weight
It is difficult to the physical property measured, such as critical properties and eccentric factor.The property that virtual component is predicted by both methods, can
The yield and some properties of product are predicted for flowsheeting.
Virtual component division is carried out using conventional method, there are problems that：First, correlation error size, positive and negative difference
Greatly, it is difficult to verify accuracy；It is a kind of processing side of experience second is that not being related to the real behavior of molecule during flowsheeting
Method.This conventional method may be unexpected by whole properties of product.
Invention content
To solve the above problems, the purpose of the present invention is to provide a kind of sides of petroleum molecules level separation process simulation
Method.This method can be obtained representing the Molecule Set of its molecular composition by the macroscopic property of oil, backstepping, then by molecular level into
Row virtual component divides, and carries out separation process simulation with this, has obtained the yield, composition and property of product, can overcome existing
The problem of with the presence of technical method.
Another object of the present invention is to provide a kind of devices of petroleum molecules level separation process simulation.
In order to achieve the above objectives, the present invention provides a kind of method of petroleum molecules level separation process simulation, this method
Include the following steps：
(1) formulate and include the library of molecules of the full fraction segment molecule of oil sample, and to the property of molecule in the library of molecules into
Row prediction；
(2) content of molecule in the library of molecules is calculated and is optimized, so that the property and crude oil sample of library of molecules
Macroscopic property be close, to set up the composition model that can represent oil sample molecular composition；
(3) molecule according to composition oil sample is in one or more of separation process property, by the composition model
The molecular composition of petrochina sample is divided into several virtual components；Meanwhile preservation virtual component and molecule in composition model are mutual
The mapping ruler of conversion；
(4) molecular composition according to the virtual component calculates the property of virtual component；And using each virtual component as pure
Component carries out the calculation of thermodynamics of separation process；
(5) the virtual component macroscopic property based on gained carries out separation process simulation, by retrodicting the mapping ruler,
Obtain the molecular composition of separation product in separation process；And then the property of the separation product can be carried out in molecular level pre-
It surveys, to realize the simulation of petroleum molecules level separation process.
The present invention provides a kind of macroscopic properties by oil sample, carry out composition model structure, and structure one can represent
The composition model of petroleum molecules composition, the property of oil sample can be predicted by the composition model；Then separated from petroleum mistake is selected
The composition model is divided into virtual component by main several properties (especially key property) in journey, and by mutual inversion of phases
Mapping ruler preserves, can be by dividing virtual component before after having carried out calculation of thermodynamics to virtual component
Mapping ruler is retrodicted back, and virtual component is converted back into molecule, so that it may to obtain the molecular composition in each product；It is obtaining
After the molecular composition of each product, the various properties of product can be calculated in molecular level.Therefore, method provided by the invention can be with
Oil sample and its molecular level information of fraction are provided, described in flowsheeting calculating is the true behavior of molecule.
In the art, the PETROLEUM PROCESSING model of molecular level, it is most important to the petrochemicals for producing high quality.
The huge challenge that the model of molecular level faces is that the molecular species involved in petroleum refining process reaches an astronomy
Number exceeds our processing capacity and actual needs.In the past few decades, for the molecular dynamics in petroleum refining process
Aspect, researcher are made that many effort, propose some simplification methods to the molecular model of super complex system, reduce its reaction
The scale of network.But for the separation simulation of molecular level, this respect is almost blank out.Currently, in PETROLEUM PROCESSING
In separation process simulation, mainly using the method for dividing lump or virtual component to raw material.Wherein one big reason is exactly
This method has very high terseness for quantitative analysis and parametric solution.Lumped model is present ripe business procedure
Most methods, such as Aspen, Hysys are used in simulation softward.Although lumped model to the simulation accuracy of separation process still
Can, but can only obtain the yield of product.Can not obtain the property, heteroatomic content and distribution of product, these information for
The design and optimization of following process process is extremely important.The distillation model for building molecular level, needs to representing crude oil molecular group
At virtual Molecule Set carry out separation process calculation of thermodynamics.Due to the complexity of raw material, need to thousands of state
Equation is solved, and equation parameter is exponentially increased with molecular composition complexity, and that is out the operation energy of active computer
Power.And scheme provided by the present application can reduce the complexity that model calculates while all molecular informations of reserving model, be
A kind of new technology with wide application prospect.
In the method for above-mentioned petroleum molecules level separation process simulation, the method that library of molecules is formulated in step (1) can be with
The known way of this field is selected, such as：One in structure directing lump method, the key electric moment tactical deployment of troops and the random Reconstruction Method of maximum entropy
The coupling combination of kind method or several method.In a kind of preferred embodiment provided by the invention, used when formulating library of molecules
Be mode associated with the coupling of structure directing lump method and the key electric moment tactical deployment of troops.
In a kind of preferred embodiment provided by the invention, in above-mentioned steps (1), uses and a kind of containing molecule class
Type includes the library of molecules of alkane, cycloalkane, aromatic hydrocarbon, mercaptan, thioether, thiophene, pyridine, pyrroles, phenol and carboxylic acid.
In a kind of preferred embodiment provided by the invention, in above-mentioned steps (1), Group Contribution Method pair is specifically used
The property of molecule is predicted；In the Group Contribution Method, preferably level-one group is selected to be predicted.
In a kind of preferred embodiment provided by the invention, in above-mentioned steps (1), the property of the molecule includes close
Degree, boiling point, critical-temperature, critical pressure, critical size or eccentric factor.
In a kind of preferred embodiment provided by the invention, in above-mentioned steps (2), the broad perspectives of the crude oil sample
Matter includes distillation data, element mass fraction, chemical composition or relative molecular weight.
In a kind of preferred embodiment provided by the invention, in above-mentioned steps (2), especially by probability density arranged side by side
The content of function pair molecule is calculated, and by the parameter of tuning tuning probability density function, makes the property and stone of library of molecules
The macroscopic property of oil samples is close.It is further preferred that above by probability density function arranged side by side to the content of molecule into
Include the naphthenic ring quantity, the quantity of aromatic rings and side chain of molecule using probability density function arranged side by side in the step of row calculates
Length.It is further preferred that in the parameter step above by tuning tuning probability density function, the macro of oil sample is selected
Object function of one or more of the property as composition model structure is seen, other one or more are as object function
Constrain phase；Preferably, the object function that the distillation data of oil sample are built as composition model is chosen, first quality is concurrently set
Amount divides one or more of rate, chemical composition and relative molecular weight as the bound term of object function.
In a kind of preferred embodiment provided by the invention, in above-mentioned steps (2), in the distillation for obtaining oil sample
When data, mensuration mode includes：True boiling point distillation, Engler distillation ASTM D86 or Engler distillation ASTM2887.
In a kind of preferred embodiment provided by the invention, in above-mentioned steps (2), the element mass fraction includes
The mass fraction of carbon, protium, element sulphur, nitrogen and oxygen element.
In a kind of preferred embodiment provided by the invention, in above-mentioned steps (3), when dividing virtual component, choosing
Fixed property is the key property in oil sample separation process, and the key property includes density, boiling point, critical-temperature, faces
One or more of boundary's pressure, critical size or eccentric factor.
In a kind of preferred embodiment provided by the invention, in above-mentioned steps (4), the separation process is using shape
The separation process of state equation calculation, including distillation process or extraction process.
In the method for above-mentioned petroleum molecules level separation process simulation, the property of virtual component in above-mentioned steps (4)
It can be calculated by its molecular composition, the property of molecule and mixing rule.
The method of petroleum molecules level separation process provided by the invention simulation, be applicable to gasoline fraction, diesel oil distillate,
Kerosene distillate or heavy distillate etc..
The present invention also provides a kind of devices of petroleum molecules level separation process simulation, including：
First unit, the first unit are used to formulate the library of molecules for including the full fraction segment molecule of oil sample, and to institute
The property for stating molecule in library of molecules is predicted；
Second unit, the second unit are used to that the content of molecule in the library of molecules to be calculated and be optimized, so that
The property of library of molecules is close with the macroscopic property of crude oil sample, to set up the composition that can represent oil sample molecular composition
Model；
Third unit, the third unit are used for according to the one kind or several for forming the molecule of oil sample in separation process
Kind property, several virtual components are divided by the molecular composition of the composition model petrochina sample；Meanwhile preserving virtual component
The mapping ruler mutually converted with molecule in composition model；
Unit the 4th, Unit the 4th calculate the property of virtual component for the molecular composition according to the virtual component
Matter；And the calculation of thermodynamics of separation process is carried out using each virtual component as pure component；
Unit the 5th, Unit the 5th carry out separation process simulation for the macroscopic property based on gained, by falling
The mapping ruler is pushed away, the molecular composition of separation product in separation process is obtained；And then the separation can be produced in molecular level
The property of object is predicted, to realize the simulation of petroleum molecules level separation process.
In the device of above-mentioned petroleum molecules level separation process simulation, it is preferable that in the first unit, described point
The molecule type that word bank contains includes alkane, cycloalkane, aromatic hydrocarbon, mercaptan, thioether, thiophene, pyridine, pyrroles, phenol and carboxylic acid；
The property of molecule is predicted using Group Contribution Method.
In the device of above-mentioned petroleum molecules level separation process simulation, it is preferable that general side by side in the second unit
Rate density function calculates the content of molecule, and by the parameter of tuning tuning probability density function, makes the property of library of molecules
The macroscopic property of matter and oil sample is close.
In the device of above-mentioned petroleum molecules level separation process simulation, it is preferable that in Unit the 4th, described point
From the separation process that process is adoption status equation calculation, including distillation process or extraction process.
The present invention compared with the conventional method, has the following advantages：
(1) physical property that need not measure a large amount of samples is associated and establishes model, and workload is small, of low cost, section
Human-saving material resources, calculating speed are fast.
(2) it is more acurrate that petroleum molecules true phase behavior, analog result in separation process are described.
(3) from molecular composition, the physical property for being difficult to measure in oil sample and its fraction can be predicted, it is such as critical
Temperature, critical pressure, octane number, viscosity etc..
Description of the drawings
Fig. 1 is that composition model and cold air lake crude oil survey liquidus comparison diagram in embodiment 1；
Fig. 2 a are to form hum pattern (molecule matter by what composition model built the obtained moieties of result in embodiment 1
Amount)；
Fig. 2 b be in embodiment 1 by composition model build the obtained moieties of result to form hum pattern (unsaturated
Degree)；
Fig. 2 c are to form hum pattern (aromatic rings by what composition model built the obtained moieties of result in embodiment 1
Number)；
Fig. 2 d are to form hum pattern (naphthenic ring by what composition model built the obtained moieties of result in embodiment 1
Number)；
Fig. 3 is the comparison diagram of virtual component distillation process analog result and ripe business software analog result in embodiment 1；
Fig. 4 a are the molecular composition figure of AGO (atmospheric gas oil) fraction in separation product in embodiment 1；
Fig. 4 b are the molecular composition figure of atmospheric tower feed fraction in separation product in embodiment 1；
Fig. 4 c are the molecular composition figure of diesel oil distillate in separation product in embodiment 1；
Fig. 4 d are the molecular composition figure of heavy naphtha fraction in separation product in embodiment 1；
Fig. 4 e are the molecular composition figure of kerosene distillate in separation product in embodiment 1；
Fig. 4 f are the molecular composition figure of light ends fractionation in separation product in embodiment 1；
Fig. 4 g are the molecular composition figure of naphtha cut in separation product in embodiment 1；
Fig. 4 h are the molecular composition figure of vacuum residue fraction in separation product in embodiment 1.
Specific implementation mode
In order to which technical characteristic, purpose and the advantageous effect to the present invention are more clearly understood, now to the skill of the present invention
Art scheme carry out it is described further below, but should not be understood as to the present invention can practical range restriction.
Embodiment 1
A kind of method of petroleum molecules level separation process simulation is present embodiments provided, this approach includes the following steps：
(1) library of molecules for including the full fraction segment molecule of oil sample is formulated, and the property of molecule in library of molecules is carried out pre-
It surveys；
(2) content of molecule in library of molecules is calculated and is optimized, so that the property of library of molecules and crude oil sample is macro
It sees property to be close, to set up the composition model that can represent oil sample molecular composition；
(3) molecule according to composition oil sample is in one or more of separation process property, by stone in composition model
The molecular composition of oil samples is divided into several virtual components；Meanwhile it preserving virtual component and being mutually converted with molecule in composition model
Mapping ruler；
(4) molecular composition according to the virtual component calculates the property of virtual component；And using each virtual component as pure
Component carries out the calculation of thermodynamics of separation process；
(5) the virtual component macroscopic property based on gained carries out separation process simulation, by retrodicting the mapping ruler,
Obtain the molecular composition of separation product in separation process；And then the property of the separation product can be carried out in molecular level pre-
It surveys, to realize the simulation of petroleum molecules level separation process.
The oil sample of the present embodiment is cold air lake crude oil, before stating step (1) on the implementation, first to the broad perspectives of the sample
Matter is determined.Specifically：
It distills data and is obtained by true boiling point distillation.The elemental analysis of oil sample：Carbon, hydrogen content, which measure, uses Flash
1112 organic trace element analyzers of EA；Sulphur, nitrogen content, which measure, uses U.S. ANTEK7000 sulphur blood urea/nitrogen analyzers, and sulphur is ultraviolet glimmering
Light method (ASTM5453), nitrogen are chemoluminescence method (ASTM5762)；Oxygen content, which uses, subtracts poor method.The relative molecular weight of oil sample
It is measured using gel permeation chromatography (GPC) method, laboratory apparatus is Waters, US GPC515-2410 System, flowing
It is mutually tetrahydrofuran (THF), flow velocity：1mL/min, detector temperature：30 DEG C, standard sample is polystyrene (PS).Sample is close
The measurement of degree uses bottle method (GB/T2540-81).The composition of oil sample uses fluorescence indicator adsorption method (GB/T
11132-2008) measure.
The distillation data and some properties of the oil sample are shown in Table 1.Further include the API being calculated by density in table 1
With opposite severe.
The true boiling point distillation data and some properties of 1 oil sample of table
| Title | Unit | Temperature value |
| IBP | F | 48 |
| 5vol% | F | 84.3 |
| 10vol% | F | 118 |
| 20vol% | F | 291.2 |
| 30vol% | F | 542.6 |
| 40vol% | F | 683.7 |
| 50vol% | F | 803.7 |
| 60vol% | F | 912.5 |
| 70vol% | F | 1025.3 |
| 80vol% | F | 1154.3 |
| 90vol% | F | 1293.1 |
| 95vol% | F | 1329.7 |
| EP | F | 1372.2 |
| API | - | 19.7 |
| Opposite severe (60/60F) | - | 0.9358 |
The Elemental analysis data of oil sample is shown in Table 2, also describes in the composition model established in step (2) and divides in table 2
The property of word bank.
The mass fraction of each element obtained by the elemental analysis of 2 oil sample of table
| Property | Measured value | Predicted value |
| Proportion | 0.9358 | 0.9221 |
| Reid Vapour Pressure | 51.7 | 44.8 |
| Determination of Alkane Content, V% | 0.1955 | 0.1714 |
| Naphthene content, V% | 0.2203 | 0.2333 |
| Aromatic hydrocarbon content, V% | 0.5843 | 0.5953 |
| Sulfur content, wt% | 0.0377 | 0.0382 |
| Nitrogen content, wt% | 0.0039 | 0.0038 |
| Oxygen content, wt% | 0.0005 | 0.0005 |
In above-mentioned steps (1), the library of molecules for including the full fraction segment molecule of oil sample is formulated, and to molecule in library of molecules
During property is predicted；
Library of molecules is established using mode associated with the coupling of structure directing lump method and the key electric moment tactical deployment of troops；The molecule of library of molecules
Type includes alkane, cycloalkane, aromatic hydrocarbon, mercaptan, thioether, thiophene, pyridine, pyrroles, phenol and carboxylic acid；Using Group Contribution Method
The property of molecule is predicted；The property of prediction includes density, boiling point, critical-temperature, critical pressure, critical size, bias
The factor.Wherein molecule type and homologue number of types (contain tens molecules, there are about two for total again in each homologue type
Ten thousand or so molecules) such as table 3.
The type and number of molecule in 3 library of molecules of table
| Type of compounds | Homologue number of types | Description |
| Aromatic hydrocarbon | 48 | Maximum aromatic rings quantity 10 |
| Cycloalkane | 6 | Maximum cycloalkanes number of rings amount 6 |
| Sulfur-bearing aromatic compound | 34 | Thiophene |
| Nitrogenous aromatic compound | 68 | Pyrroles and pyridine |
| Oxygen-containing aromatic compound | 75 | Carboxylic acid and phenols |
| N-alkane | 1 | Maximum carbon chain lengths 80 |
| Isoparaffin | 3 | Maximum side chain number 3 |
| Thioether | 1 | Thioether |
| Mercaptan | 1 | Mercaptan |
In above-mentioned steps (2), the content of molecule in library of molecules is calculated and optimized, so that the property of library of molecules and original
The macroscopic property of oil samples is close, to set up in the composition model step that can represent oil sample molecular composition：
The content of molecule is calculated by probability density function arranged side by side, probability density function arranged side by side includes molecule
Naphthenic ring quantity, the quantity of aromatic rings and side chain lengths；And the distillation data of choosing oil sample are built as composition model
Object function concurrently sets the bound term of element mass fraction, chemical composition, relative molecular weight as object function.Pass through group
At the relative amount of molecule in model, we can obtain the molecular composition information of the oil sample.
Fig. 1 is that the composition model and cold air lake crude oil survey liquidus comparison diagram.As shown in Figure 1, by the composition model
The test measurements of true boiling point curve and cold air lake crude oil that the content and property of middle molecule are calculated it is almost the same；
The composition model can be very good to indicate the molecular composition of cold air lake crude oil.Meanwhile the element point for the oil sample recorded by table 2
The mass fraction data of analysis gained each element also can be explained, which can be very good to represent the molecular group of cold air lake crude oil
At the experiment value of alkane, cycloalkane and aromatic hydrocarbon content and crude oil meets very much, and with closely miscellaneous
Atom content.In addition, by the obtained moieties of composition model structure result form information see Fig. 2 a, Fig. 2 b, Fig. 2 c and
Fig. 2 d.
In above-mentioned steps (3), according to molecule in one or more of separation process property, by composition model petrochina sample
The molecular composition of product is divided into several virtual components；Meanwhile it preserving virtual component and being reflected with what molecule in composition model mutually converted
It penetrates in the step of rule：
Selected key property is boiling point；It divides for 30 virtual components, the property of virtual component passes through its molecular group
It is obtained at mixing rule.
In above-mentioned steps (4) property of virtual component is calculated according to the molecular composition of the virtual component；And by each void
During pseudocomponent carries out the calculation of thermodynamics of separation process as pure component：
Pure component during virtual component is simulated as separation process, the state equation for carrying out distillation process calculate, as a result
Such as Fig. 3, the distillation process analog result of obtained result and ripe business software is compared.As shown in Figure 3, the program
It can obtain identical accurate result.
In above-mentioned steps (5), the virtual component based on gained was detached as a result, by retrodicting the mapping ruler
The molecular composition of separation product in journey；And then the property of the separation product can be predicted in molecular level, to realize
During the simulation of petroleum molecules level separation process：
Molecular composition such as Fig. 4 a (AGO (atmospheric gas oil)), Fig. 4 b (atmospheric tower charging), Fig. 4 c of fractionation point in the middle part of separation product
(diesel oil), Fig. 4 d (heavy naphtha), Fig. 4 e (kerosene), Fig. 4 f (lighter hydrocarbons), Fig. 4 g (naphtha) and Fig. 4 h (decompression residuum).Pass through
Fig. 3 and Fig. 4 a- Fig. 4 h are it is found that scheme provided by the invention can carry out oil the separation process simulation of molecular level, simulation
As a result close to the business procedure simulation softward of existing maturation.The physical property that whole process need not measure a large amount of samples is closed
Joint construction formwork erection type, workload is small, of low cost and quick and precisely.By molecular composition, based on can be under reliable mixing rule
It predicts substantially any property, while the information of molecular level being provided for following process process.
Claims (10)
1. a kind of method of petroleum molecules level separation process simulation, which is characterized in that this approach includes the following steps：
(1) library of molecules for including the full fraction segment molecule of oil sample is formulated, and the property of molecule in the library of molecules is carried out pre-
It surveys；
(2) content of molecule in the library of molecules is calculated and is optimized, so that the property of library of molecules and crude oil sample is macro
It sees property to be close, to set up the composition model that can represent oil sample molecular composition；
(3) molecule according to composition oil sample is in one or more of separation process property, by stone in the composition model
The molecular composition of oil samples is divided into several virtual components；Meanwhile it preserving virtual component and being mutually converted with molecule in composition model
Mapping ruler；
(4) molecular composition according to the virtual component calculates the property of virtual component；And using each virtual component as pure component
Carry out the calculation of thermodynamics of separation process；
(5) the virtual component macroscopic property progress separation process simulation based on gained is obtained by retrodicting the mapping ruler
The molecular composition of separation product in separation process；And then the property of the separation product can be predicted in molecular level, from
And realize the simulation of petroleum molecules level separation process.
2. the method for petroleum molecules level separation process simulation according to claim 1, which is characterized in that in above-mentioned steps
(1) in, the mode for formulating the library of molecules includes in structure directing lump method, the key electric moment tactical deployment of troops and the random Reconstruction Method of maximum entropy
A kind of method or several method coupling combination；The preferably coupling combination of structure directing lump method and the key electric moment tactical deployment of troops.
3. the method for petroleum molecules level separation process simulation according to claim 1 or 2, which is characterized in that above-mentioned
In step (1), the molecule type that the library of molecules contains includes alkane, cycloalkane, aromatic hydrocarbon, mercaptan, thioether, thiophene, pyrrole
Pyridine, pyrroles, phenol and carboxylic acid.
4. the method for petroleum molecules level separation process simulation according to claim 1, which is characterized in that in above-mentioned steps
(1) in, specifically the property of molecule is predicted using Group Contribution Method；In the Group Contribution Method, one is preferably selected
Grade group is predicted；
Preferably, the property of the molecule includes density, boiling point, critical-temperature, critical pressure, critical size or eccentric factor.
5. the method for petroleum molecules level separation process simulation according to claim 1, which is characterized in that in above-mentioned steps
(2) in, the macroscopic property of the crude oil sample includes distillation data, element mass fraction, chemical composition or relative molecular weight；
Preferably, the content of molecule is calculated especially by probability density function arranged side by side, and close by tuning tuning probability
The parameter of function is spent, the macroscopic property of the property and oil sample that make library of molecules is close；
It is further preferred that in the step of being calculated the content of molecule above by probability density function arranged side by side, use
Probability density function arranged side by side includes the naphthenic ring quantity, the quantity of aromatic rings and side chain lengths of molecule；
It is further preferred that in the parameter step above by tuning tuning probability density function, the macro of oil sample is selected
Object function of one or more of the property as composition model structure is seen, other one or more are as object function
Constrain phase；Preferably, the object function that the distillation data of oil sample are built as composition model is chosen, first quality is concurrently set
Amount divides one or more of rate, chemical composition and relative molecular weight as the bound term of object function.
6. the method for petroleum molecules level separation process simulation according to claim 5, which is characterized in that in above-mentioned steps
(2) in, when obtaining the distillation data of oil sample, mensuration mode includes：True boiling point distillation, Engler distillation ASTM D86 or grace
Family name distills ASTM 2887；
The element mass fraction includes the mass fraction of carbon, protium, element sulphur, nitrogen and oxygen element.
7. the method for petroleum molecules level separation process simulation according to claim 1, which is characterized in that in above-mentioned steps
(3) in, when dividing virtual component, selected property is the key property in oil sample separation process, the key property
Including one or more of density, boiling point, critical-temperature, critical pressure, critical size or eccentric factor.
8. the method for petroleum molecules level separation process simulation according to claim 1, which is characterized in that in above-mentioned steps
(4) in, the separation process is the separation process of adoption status equation calculation, including distillation process or extraction process.
9. a kind of device of petroleum molecules level separation process simulation, which is characterized in that the device includes：
First unit, the first unit are used to formulate the library of molecules for including the full fraction segment molecule of oil sample, and to described point
The property of molecule is predicted in word bank；
Second unit, the second unit is for being calculated and being optimized to the content of molecule in the library of molecules, so that molecule
The property in library is close with the macroscopic property of crude oil sample, to set up the composition mould that can represent oil sample molecular composition
Type；
Third unit, the third unit are used for the molecule according to composition oil sample in one or more of separation process property
The molecular composition of the composition model petrochina sample is divided into several virtual components by matter；Meanwhile preserving virtual component and group
The mapping ruler mutually converted at molecule in model；
Unit the 4th, Unit the 4th calculate the property of virtual component for the molecular composition according to the virtual component；And
The calculation of thermodynamics of separation process is carried out using each virtual component as pure component；
Unit the 5th, Unit the 5th carries out separation process simulation for the macroscopic property based on gained, by retrodicting
Mapping ruler is stated, the molecular composition of separation product in separation process is obtained；And then it can be in molecular level to the separation product
Property is predicted, to realize the simulation of petroleum molecules level separation process.
10. the device of petroleum molecules level separation process simulation according to claim 9, which is characterized in that
In the first unit, the molecule type that the library of molecules contains includes alkane, cycloalkane, aromatic hydrocarbon, mercaptan, sulphur
Ether, thiophene, pyridine, pyrroles, phenol and carboxylic acid；The property of molecule is predicted using Group Contribution Method；
Preferably, in the second unit, probability density function arranged side by side calculates the content of molecule, and passes through tuning tune
The macroscopic property of the parameter of excellent probability density function, the property and oil sample that make library of molecules is close；
It is further preferred that in Unit the 4th, the separation process is the separation process of adoption status equation calculation, packet
Include distillation process or extraction process.
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