CN110021381B - Additive and method for breaking heavy oil asphaltene molecular aggregates - Google Patents
Additive and method for breaking heavy oil asphaltene molecular aggregates Download PDFInfo
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- CN110021381B CN110021381B CN201710995418.4A CN201710995418A CN110021381B CN 110021381 B CN110021381 B CN 110021381B CN 201710995418 A CN201710995418 A CN 201710995418A CN 110021381 B CN110021381 B CN 110021381B
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Abstract
The embodiment of the invention provides an additive and a method for breaking heavy oil asphaltene molecular aggregates and a method for determining the molecular structure of the additive, belonging to the field of petrochemical industry. The molecular structure of the additive meets the following conditions: HOMO orbital energy E of molecular structure of the additiveHOMOAt-0.21 to-0.14 ev; the LUMO orbital energy E of the molecular structure of the additiveLUMOAt-0.136 to-0.081 ev; and the dipole moment mu of the molecular structure of the additive is 0.0198-4.26 debye. By adding the additive into heavy oil, the supermolecular structure of asphaltene can be broken, so that the asphaltene participates in the reaction in a monomolecular manner, the conversion efficiency of the asphaltene is improved, the yield of light oil is improved, and coking is reduced.
Description
Technical Field
The present invention relates to petrochemical industry, and in particular to an additive for breaking heavy oil asphaltene molecular aggregates, a method, and a method for determining the molecular structure of the additive.
Background
With the rising of the price of crude oil, the deterioration of crude oil, the rising of the demand of light oil products and the falling of the demand of heavy fuel oil, the processing of heavy oil becomes a problem which must be solved in the oil refining industry. The heavy crude oil (thick oil) in crude oil resources of China accounts for a quite high proportion; heavy oil such as heavy oil and oil sand is also an important potential energy source from the viewpoint of crude oil storage worldwide. With the increasing exhaustion of conventional crude oil resources and the increase of heavy crude oil yield, the processing of heavy oil is very important. The coagulation of asphaltene is an important influence factor in the field of heavy oil, and directly influences the processing, transportation and storage of the heavy oil.
The behavior of colloidal solutions of petroleum dispersion systems has been discovered and confirmed since 1924, and it is further recognized that asphaltenes are the most difficult component of crude oil because they form colloidal particles, which have a tendency to flocculate and precipitate during the extraction and processing of crude oil due to their polarity and complex structure, and therefore the state of petroleum dispersion systems has been re-recognized and considered in petroleum processing and extraction processes, and is of particular importance for increasing the utilization of petroleum extraction and improving the distribution and quality of petroleum products. At present, people think that the state of the system can be adjusted by changing the composition conditions of the existing petroleum dispersion system, the mass transfer and heat transfer characteristics of the system are changed, and the state of the system which is most beneficial to processing is called as an activated state, so the activated state is an extremely important state in the heavy oil processing, and the activated state has an important relation with the aggregation state of asphaltene molecules in the heavy oil, and the aggregation of the asphaltene molecules influences the activated state, thereby breaking the supermolecular structure of the asphaltene, leading the asphaltene to participate in the reaction in a single molecule form, being beneficial to improving the conversion efficiency of the asphaltene, improving the yield of light oil, reducing coking and having important significance for the processing of the heavy oil.
Disclosure of Invention
The embodiment of the invention aims to provide an additive and a method for breaking a heavy oil asphaltene molecular aggregate and a method for determining the molecular structure of the additive, which can break the supermolecular structure of asphaltene, enable the asphaltene to participate in a reaction in a monomolecular mode, and are beneficial to improving the conversion efficiency of the asphaltene, improving the yield of light oil and reducing coking.
In order to achieve the above object, an embodiment of the present invention provides a method for determining a molecular structure of an additive for breaking heavy oil asphaltene molecule aggregates, the method including: determined for breaking heavy oil bitumenAdditive molecular structure of the mass-molecule aggregate; calculating HOMO orbital energy E of molecular structure of the additiveHOMO(ii) a Calculating the LUMO orbital energy E of the molecular structure of the additiveLUMO(ii) a Calculating the dipole moment mu of the molecular structure of the additive; judging the HOMO orbital energy E of the molecular structure of the additiveHOMOLUMO orbital energy ELUMOAnd whether the dipole moment mu is within a respective predetermined range; HOMO orbital energy E at the molecular structure of the additiveHOMOLUMO orbital energy ELUMOAnd a dipole moment μ within a respective predetermined range, determining that the additive molecular structure is capable of being used to break up heavy oil asphaltene molecule aggregates.
Optionally, the HOMO orbital energy EHOMOIs-0.21 to-0.14 ev; the LUMO orbital energy ELUMOIs-0.136 to-0.081 ev; and the dipole moment mu is in a predetermined range of 0.0198-4.26 debye.
Optionally, the HOMO orbital energy EHOMOIs-0.17 ev; the LUMO orbital energy ELUMOIs-0.11 ev; and said predetermined range of dipole moments mu is 2 debye.
Accordingly, an embodiment of the present invention also provides an additive for breaking molecular aggregates of heavy oil asphaltenes, the molecular structure of the additive satisfying the following conditions: HOMO orbital energy E of molecular structure of the additiveHOMOAt-0.21 to-0.14 ev; the LUMO orbital energy E of the molecular structure of the additiveLUMOAt-0.136 to-0.081 ev; and the dipole moment mu of the molecular structure of the additive is 0.0198-4.26 debye.
Optionally, the molecular structure of the additive satisfies: HOMO orbital energy E of molecular structure of the additiveHOMOIs-0.17 ev; the LUMO orbital energy E of the molecular structure of the additiveLUMOIs-0.11 ev; and the dipole moment mu of the molecular structure of the additive is 2 debye.
Accordingly, an embodiment of the present invention also provides a method for breaking aggregates of heavy oil asphaltene molecules, the method comprising: the above additives are added to the heavy oil.
Optionally, the addition amount of the additive is 1-5% of the heavy oil amount.
Accordingly, an embodiment of the present invention also provides a machine-readable storage medium having stored thereon instructions for causing a machine to perform the method for determining an additive molecular structure for breaking heavy oil asphaltene molecular aggregates described above in the present application.
Through the technical scheme, the following beneficial effects can be realized:
1) by adopting the additive, the supermolecular structure of the asphaltene can be broken, so that the asphaltene participates in the reaction in a monomolecular mode, the conversion efficiency of the asphaltene is improved, the yield of the light oil is improved, and the coking is reduced.
2) Compared with the traditional experimental method, the method for determining the molecular structure of the additive for breaking the heavy oil asphaltene molecular aggregates has the advantages that the calculation result is quick and accurate, a large number of experiments can be reduced, and labor cost and experiment cost are saved.
Additional features and advantages of embodiments of the invention will be set forth in the detailed description which follows.
Drawings
The accompanying drawings, which are included to provide a further understanding of the embodiments of the invention and are incorporated in and constitute a part of this specification, illustrate embodiments of the invention and together with the description serve to explain the embodiments of the invention without limiting the embodiments of the invention. In the drawings:
fig. 1 is a flow chart of a method for determining the molecular structure of an additive for breaking heavy oil asphaltene molecular aggregates according to an embodiment of the invention.
Detailed Description
The following detailed description of embodiments of the invention refers to the accompanying drawings. It should be understood that the detailed description and specific examples, while indicating embodiments of the invention, are given by way of illustration and explanation only, not limitation.
One embodiment of the present invention provides an additive for breaking heavy oil asphaltene molecule aggregates, the molecular structure of the additive satisfying the following conditions:
HOMO orbital energy E of molecular structure of the additiveHOMOAt-0.21 to-0.14 ev;
the LUMO orbital energy E of the molecular structure of the additiveLUMOAt-0.136 to-0.081 ev; and
the dipole moment mu of the molecular structure of the additive is 0.0198-4.26 debye.
By adding the additive with the molecular structure meeting the conditions to the heavy oil, the supermolecular structure of the asphaltene can be broken, so that the asphaltene participates in the reaction in a monomolecular manner, the conversion efficiency of the asphaltene is improved, the yield of the light oil is improved, and the coking is reduced.
The dispersing effect on asphaltenes, which is produced by adding additives of different molecular structures to heavy oil in different amounts (e.g., 1% to 5% of the amount of heavy oil), is given below.
As can be seen from the dispersion effect on asphaltenes produced by different amounts of the different molecular structures added to the heavy oil reflected in the above examples, the dispersion effect on asphaltenes produced is the best in the case where the molecular structure of the additive satisfies the following conditions: HOMO orbital energy E of molecular structure of the additiveHOMOIs-0.17 ev; the LUMO orbital energy E of the molecular structure of the additiveLUMOIs-0.11 ev; and the dipole moment mu of the molecular structure of the additive is 2 debye.
Fig. 1 is a flow chart of a method for determining the molecular structure of an additive for breaking heavy oil asphaltene molecular aggregates according to an embodiment of the invention. As shown in fig. 1, an embodiment of the present invention provides a method for determining the molecular structure of an additive for breaking heavy oil asphaltene molecule aggregates, the method comprising:
step S110, determining the molecular structure of the additive for breaking the heavy oil asphaltene molecule aggregates.
Step S120, calculating HOMO orbital energy E of the molecular structure of the additiveHOMO. HOMO orbital energy E of the additive molecular structure was calculatedHOMOMethods known in the art may be employed.
Step S130, calculating the LUMO orbital energy E of the molecular structure of the additiveLUMO. The LUMO orbital energy E of the molecular structure of the additive was calculatedLUMOMethods known in the art may be employed.
In step S140, the dipole moment μ of the molecular structure of the additive is calculated. The dipole moment μ of the molecular structure of the additive can be calculated using methods known in the art.
Step S150, judging the HOMO orbital energy E of the molecular structure of the additiveHOMOLUMO orbital energy ELUMOAnd whether the dipole moment mu is within a respective predetermined range; HOMO orbital energy E at the molecular structure of the additiveHOMOLUMO orbital energy ELUMOAnd the dipole moment mu is within the respective predetermined range, otherwise re-determining the additive molecular structure for breaking the heavy oil asphaltene molecule aggregates, and continuing the above steps S120-S150 until the HOMO orbital energy E is foundHOMOLUMO orbital energy ELUMOAnd dipole moment mu in a respective predetermined range.
Step S160, determining that the additive molecular structure can be used for breaking heavy oil asphaltene molecular aggregates.
Optionally, the HOMO orbital energy EHOMOIs-0.21 to-0.14 ev; the LUMO orbital energy ELUMOIs-0.136 to-0.081 ev; and the dipole moment mu is in a predetermined range of 0.0198-4.26 debye.
Preferably, the HOMO orbital energy EHOMOIs-0.17 ev; the LUMO orbital energy ELUMOIs-0.11 ev; and said predetermined range of dipole moments mu is 2 debye.
Compared with the traditional experimental method, the method for determining the molecular structure of the additive for breaking the heavy oil asphaltene molecular aggregates has the advantages that the calculation result is quick and accurate, a large number of experiments can be reduced, and labor cost and experiment cost are saved.
Although the embodiments of the present invention have been described in detail with reference to the accompanying drawings, the embodiments of the present invention are not limited to the details of the above embodiments, and various simple modifications can be made to the technical solutions of the embodiments of the present invention within the technical idea of the embodiments of the present invention, and the simple modifications all belong to the protection scope of the embodiments of the present invention.
It should be noted that the various features described in the above embodiments may be combined in any suitable manner without departing from the scope of the invention. In order to avoid unnecessary repetition, the embodiments of the present invention do not describe every possible combination.
Those skilled in the art will understand that all or part of the steps in the method according to the above embodiments may be implemented by a program, which is stored in a storage medium and includes several instructions to enable a single chip, a chip, or a processor (processor) to execute all or part of the steps in the method according to the embodiments of the present application. And the aforementioned storage medium includes: a U-disk, a removable hard disk, a Read-Only Memory (ROM), a Random Access Memory (RAM), a magnetic disk or an optical disk, and other various media capable of storing program codes.
In addition, any combination of various different implementation manners of the embodiments of the present invention is also possible, and the embodiments of the present invention should be considered as disclosed in the embodiments of the present invention as long as the combination does not depart from the spirit of the embodiments of the present invention.
Claims (6)
1. A method for determining the molecular structure of an additive for breaking heavy oil asphaltene molecule aggregates, the method comprising:
determining the molecular structure of the additive for breaking the heavy oil asphaltene molecular aggregates;
calculating HOMO orbital energy E of molecular structure of the additiveHOMO；
Calculating the LUMO orbital energy E of the molecular structure of the additiveLUMO；
Calculating the dipole moment mu of the molecular structure of the additive;
judging the HOMO orbital energy E of the molecular structure of the additiveHOMOLUMO orbital energy ELUMOAnd whether the dipole moment mu is within a respective predetermined range;
HOMO orbital energy E at the molecular structure of the additiveHOMOLUMO orbital energy ELUMOAnd dipole moment mu within respective predetermined ranges, determining that the additive molecular structure is capable of being used to break up heavy oil asphaltene molecule aggregates,
the HOMO orbital energy EHOMOIs-0.21 to-0.14 ev;
the LUMO orbital energy ELUMOIs-0.136 to-0.081 ev; and
the dipole moment mu is in a predetermined range of 0.0198-4.26 debye.
2. The method of claim 1,
the HOMO orbital energy EHOMOIs-0.17 ev;
the LUMO orbital energy ELUMOIs-0.11 ev; and
the predetermined range of dipole moments mu is 2 debye.
3. An additive for breaking heavy oil asphaltene molecule aggregates, characterized in that the molecular structure of the additive is determined according to the method of claim 1 or 2.
4. A method for breaking aggregates of heavy oil asphaltene molecules, the method comprising: the additive of claim 3 added to heavy oil.
5. The method of claim 4 wherein said additive is added in an amount of 1% to 5% of said heavy oil.
6. A machine-readable storage medium having stored thereon instructions for causing a machine to perform the method of any one of claims 1-2 herein above.
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