CN110459270A - Pitch and modifying agent compatible system method for establishing model - Google Patents
Pitch and modifying agent compatible system method for establishing model Download PDFInfo
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- CN110459270A CN110459270A CN201910742036.XA CN201910742036A CN110459270A CN 110459270 A CN110459270 A CN 110459270A CN 201910742036 A CN201910742036 A CN 201910742036A CN 110459270 A CN110459270 A CN 110459270A
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- 238000000034 method Methods 0.000 title claims abstract description 25
- 238000002156 mixing Methods 0.000 claims abstract description 16
- 239000003795 chemical substances by application Substances 0.000 claims abstract description 14
- 239000003607 modifier Substances 0.000 claims abstract description 12
- 239000010426 asphalt Substances 0.000 claims abstract description 10
- 229920001400 block copolymer Polymers 0.000 claims abstract description 6
- -1 pyroles Chemical compound 0.000 claims description 12
- 239000011159 matrix material Substances 0.000 claims description 8
- 238000005457 optimization Methods 0.000 claims description 8
- KAKZBPTYRLMSJV-UHFFFAOYSA-N Butadiene Chemical compound C=CC=C KAKZBPTYRLMSJV-UHFFFAOYSA-N 0.000 claims description 4
- PPBRXRYQALVLMV-UHFFFAOYSA-N Styrene Chemical compound C=CC1=CC=CC=C1 PPBRXRYQALVLMV-UHFFFAOYSA-N 0.000 claims description 4
- YTPLMLYBLZKORZ-UHFFFAOYSA-N Thiophene Chemical compound C=1C=CSC=1 YTPLMLYBLZKORZ-UHFFFAOYSA-N 0.000 claims description 4
- 239000000470 constituent Substances 0.000 claims description 4
- 150000001335 aliphatic alkanes Chemical class 0.000 claims description 3
- 239000003205 fragrance Substances 0.000 claims description 3
- GTMJIBWPIOYZSG-UHFFFAOYSA-N 2,3,4-trimethyl-1-benzothiophene Chemical compound C1=CC(C)=C2C(C)=C(C)SC2=C1 GTMJIBWPIOYZSG-UHFFFAOYSA-N 0.000 claims description 2
- ISWSIDIOOBJBQZ-UHFFFAOYSA-N Phenol Chemical compound OC1=CC=CC=C1 ISWSIDIOOBJBQZ-UHFFFAOYSA-N 0.000 claims description 2
- 241000251778 Squalus acanthias Species 0.000 claims description 2
- 150000001875 compounds Chemical class 0.000 claims description 2
- 150000002423 hopanoids Chemical class 0.000 claims description 2
- 239000000178 monomer Substances 0.000 claims description 2
- UFWIBTONFRDIAS-UHFFFAOYSA-N naphthalene-acid Natural products C1=CC=CC2=CC=CC=C21 UFWIBTONFRDIAS-UHFFFAOYSA-N 0.000 claims description 2
- 238000006116 polymerization reaction Methods 0.000 claims description 2
- JUJWROOIHBZHMG-UHFFFAOYSA-N pyridine Substances C1=CC=NC=C1 JUJWROOIHBZHMG-UHFFFAOYSA-N 0.000 claims description 2
- UMJSCPRVCHMLSP-UHFFFAOYSA-N pyridine Natural products COC1=CC=CN=C1 UMJSCPRVCHMLSP-UHFFFAOYSA-N 0.000 claims description 2
- 229930185107 quinolinone Natural products 0.000 claims description 2
- 230000003252 repetitive effect Effects 0.000 claims description 2
- 239000011347 resin Substances 0.000 claims description 2
- 229920005989 resin Polymers 0.000 claims description 2
- 125000000446 sulfanediyl group Chemical group *S* 0.000 claims description 2
- 229930192474 thiophene Natural products 0.000 claims description 2
- FYGHSUNMUKGBRK-UHFFFAOYSA-N trimethylbenzene Natural products CC1=CC=CC(C)=C1C FYGHSUNMUKGBRK-UHFFFAOYSA-N 0.000 claims description 2
- 244000000626 Daucus carota Species 0.000 claims 1
- 235000002767 Daucus carota Nutrition 0.000 claims 1
- 238000012661 block copolymerization Methods 0.000 claims 1
- 238000004088 simulation Methods 0.000 claims 1
- 238000011160 research Methods 0.000 abstract description 24
- 238000000329 molecular dynamics simulation Methods 0.000 abstract description 10
- 239000000203 mixture Substances 0.000 abstract description 7
- 238000005516 engineering process Methods 0.000 abstract description 5
- 230000007246 mechanism Effects 0.000 abstract description 3
- 238000012512 characterization method Methods 0.000 abstract description 2
- 238000011161 development Methods 0.000 description 4
- 230000018109 developmental process Effects 0.000 description 4
- UHOVQNZJYSORNB-UHFFFAOYSA-N Benzene Chemical compound C1=CC=CC=C1 UHOVQNZJYSORNB-UHFFFAOYSA-N 0.000 description 3
- 238000002474 experimental method Methods 0.000 description 3
- 238000004458 analytical method Methods 0.000 description 2
- 230000009286 beneficial effect Effects 0.000 description 2
- 230000001149 cognitive effect Effects 0.000 description 2
- 238000012900 molecular simulation Methods 0.000 description 2
- 229920000642 polymer Polymers 0.000 description 2
- 230000008569 process Effects 0.000 description 2
- 238000012935 Averaging Methods 0.000 description 1
- 240000007594 Oryza sativa Species 0.000 description 1
- 235000007164 Oryza sativa Nutrition 0.000 description 1
- YNPNZTXNASCQKK-UHFFFAOYSA-N Phenanthrene Natural products C1=CC=C2C3=CC=CC=C3C=CC2=C1 YNPNZTXNASCQKK-UHFFFAOYSA-N 0.000 description 1
- 230000032683 aging Effects 0.000 description 1
- 230000008901 benefit Effects 0.000 description 1
- 239000000084 colloidal system Substances 0.000 description 1
- 238000010276 construction Methods 0.000 description 1
- 229930015303 daucane Natural products 0.000 description 1
- 150000001620 daucane derivatives Chemical class 0.000 description 1
- 239000004615 ingredient Substances 0.000 description 1
- 230000003993 interaction Effects 0.000 description 1
- 239000000463 material Substances 0.000 description 1
- 238000012986 modification Methods 0.000 description 1
- 230000004048 modification Effects 0.000 description 1
- 235000009566 rice Nutrition 0.000 description 1
- 239000000126 substance Substances 0.000 description 1
- 238000012360 testing method Methods 0.000 description 1
Classifications
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C10/00—Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
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- Engineering & Computer Science (AREA)
- Computing Systems (AREA)
- Theoretical Computer Science (AREA)
- Physics & Mathematics (AREA)
- Health & Medical Sciences (AREA)
- General Health & Medical Sciences (AREA)
- Spectroscopy & Molecular Physics (AREA)
- Life Sciences & Earth Sciences (AREA)
- Bioinformatics & Cheminformatics (AREA)
- Bioinformatics & Computational Biology (AREA)
- Compositions Of Macromolecular Compounds (AREA)
Abstract
A kind of pitch of the present invention and its modifying agent compatible system method for establishing model, belong to modified asphalt technology field, it mainly solves fairly simple currently used for the modifying agent of molecular dynamics simulation and asphaltene molecule model in pitch compatible system model, it is all that pitch each component is represented with a Typical molecular, there are larger gap, the lower problem of model accuracy with pitch real structure.The present invention mainly passes through molecular dynamics simulation software building SBS block copolymer molecular structure model and single pitch system cell model, and the molecular model quantity of determining the two simultaneously combines in software, obtains SBS modified pitch co-mixing system model.Improvement four compositional model of pitch in co-mixing system model of the invention is by bigger molecular composition, so that numerical value of the analogue value of density etc. closer to true pitch, therefore, model has preferable characterization and estimated performance when being applied to molecular dynamics simulation, also, it helps the research of pitch and SBS modifier compatible Mechanism.
Description
Technical field
A kind of pitch of the present invention and its modifying agent compatible system method for establishing model, belong to modified asphalt technology field.
Background technique
With the extensive use of the fast development of modern science and technology, especially computer, the research field of model method is increasingly
Expand, from the humanities to cognitive science, model method applied and generated more and more huge economic and social benefit,
The meaning of analysis model and its all scientific research will think the function of instructing people's cognitive model more profound, open modeling
Road is with beneficial enlightenment.
So-called model, briefly, one for referring to people research object being done in order to reach certain specific purpose
Kind simplifies description.The method that the form of research object, feature, essence and the rule of development are disclosed by research model is known as mould
Type method.
In scientific research, establishes model tool and have very important significance.Model method is that connection scientific theory is deposited with objective
Bridge.Now, the most work in scientific research by formalization process and establishes what model formed, passes through observation
And experiment, under theoretical direction, people can establish the model for reflecting a certain research object substantive characteristics and rule, by continuous
Ground modification and it is perfect, make model close to prototype.
Similarly, model method is the effective means for successfully carrying out scientific research.3, modern scientific research direction direction
Development, in dimension, is deep into microscopic fields from macroscopic arts；In time orientation, research object is from existing nature
Object extends to the overall process for naturally originating from and developing；In the horizontal direction, the comprehensive trend of science and technology is increasingly enhanced, and is occurred
The concept of " big science ", research object are extremely complex big systems.In this case, observation increasingly loses intuitive,
Experiment is also increasingly difficult to be directly applied to real object or system；And model method has just adapted to this of scientific research development
One feature passes through the formalization to object, it is established that model intermediary system in this wise is obtained from the research of model to true object
Substantive characteristics and Evolution understanding, this just effectively could observation and experiment limitation, given full play to the master of people
Dynamic role is seen, so that scientific research has the meaning of rationality.
Therefore, applying in the research of asphalt material for model is also essential, wherein with molecular dynamics simulation
The application of middle model is representative, it is applied to mechanical property, aging rice seed and compatibility of modifying agent of research pitch etc..
And molecular dynamics simulation calculates success, is largely reasonability and applicability depending on model.
In recent years, Molecular Simulation Technique is very general in terms of the compatibility application study of macromolecular chemistry storeroom
Time, the compatibility of pitch and modifying agent also becomes the emphasis of pitch research, wherein in numerous polymer modified asphalts, benzene
Ethylene-butadiene-styrene (SBS) modified pitch is shown one's talent with its superior pavement performance, and SBS modified pitch can improve
High and low temperature performance, and there is permanent deformation resistance, receive the attention of domestic and international road worker research, but itself and base
The difference such as composition, ingredient, the structure of matter pitch are larger, when being blended, it is difficult to form stable system, be easy during storage
There is a phenomenon where SBS mutually to separate with pitch, so the compatibility between research matrix pitch and SBS is of great significance.Therefore,
The building of the model of pitch and modifying agent co-mixing system is even more the most important thing.The foundation master of SBS modified pitch co-mixing system model
It is divided into building asphaltene molecule model, building modifier molecules model, sets up three steps of modified pitch model.
Due to pitch composition and molecular structure complexity, molecule all in pitch is all established model or
Person is that pitch is divided into the explicitly various components of molecular structure is clearly unpractical.Therefore this for pitch that there is complexity
The substance of composition, it is necessary first to the molecular structure of each component be simplified to obtain specific molecular model.Reasonably basis
Some important features determine molecular structure.
Current method is to choose typical molecular structure in pitch mostly, adjusts each molecular ratios composition asphaltene molecule mould
Type, there are mainly two types of building methods: one is the averaging model structure of entire pitch, another kind is by the structure of several asphalt components
At built-up pattern.Since pitch average molecular structure model can not describe interaction between asphalt component and its is right
Pitch damage, the contribution of modified aspect, therefore, people use three groups of subassemblys of pitch more when with molecular dynamics simulation
Model.But this model can not show the diversity of asphaltene molecule, and each group of pitch is only represented with a Typical molecular
Point, meanwhile, it also has ignored the presence of polar aromatics component, results in the aromaticity and polarity distribution and practical pitch of each component
And not in close proximity to.
Therefore, in order to solve the problems, such as that three component asphaltene molecule models exist, the present invention proposes on the basis of three components
A kind of four compositional models of improved bitumen samples, it may be assumed that asphalitine, colloid, fragrance point and saturation point, and be each group of sorting
Multiple Typical Representative molecules are selected, so that more by SBS modified pitch co-mixing system constructed by molecular dynamics simulation software
It is accurate to add.
Summary of the invention
(1) technical problem
Object of the present invention is to provide more accurate have more of one kind for the molecular dynamics simulation of modified pitch compatibility to grind
Study carefully the model building method of meaning.This method utilizes the part of module of molecular dynamics simulation software, by from four component of pitch
The angle of analysis constructs asphaltene molecule model, with to solve when constructing modified pitch compatible system, the pitch of building
Molecular model is fairly simple, and is all to represent pitch each component with a Typical molecular, with the true complicated molecule structure of pitch
There are also larger gap, model accuracy is lower, so that there are problems that must limitation for research.
(2) technical solution
Pitch group can not be showed in view of the SBS modified pitch co-mixing system model currently used for molecular dynamics simulation software
At diversity, the present invention starts with from four component of pitch, a kind of pitch and its modifying agent compatible system method for establishing model are provided,
To improve the accuracy of co-mixing system model, facilitate the research of pitch Yu SBS modifier compatible Mechanism.The technology of the present invention
Scheme is as follows: the content of each component is determined by four constituent test of matrix pitch first, it is then soft by molecular dynamics simulation
Part constructs four compositional model of pitch, is gone forward side by side using molecular dynamics simulation Software on Drawing each component Typical Representative molecular structure model
Row geometry optimization, and each component molecular amounts are determined according to four constituent contents, it is combined into single pitch system structure cell in software
Model carries out geometry optimization, and verifies the reasonability of pitch initial model.Construct SBS block copolymer molecular structure model, root
According to the volume of SBS modifier, the number of addition SBS block copolymer molecular structure model, single pitch system cell model is determined
SBS block copolymer molecular structure model and single pitch system cell model, are combined by software, obtain SBS by amount
The co-mixing system model of modifying agent and matrix pitch, it is finally energy-optimised to model progress, obtain final blending model.
(3) beneficial effect
It does not gain universal acceptance still at present compatible with matrix pitch for the modifying agent of the modified pitch of molecular dynamics
System model, there are molecules using pitch mean molecule model and pitch three-pseudocomponent model for asphaltene molecule model in existing model
The problem of composition mass fraction is smaller, represents the negligible amounts of molecule, it is poor with practical true pitch which results in existing models
Away from larger, the reliability decrease of the result of molecular simulation, therefore the present invention is on the basis of to be divided into four components for pitch, to
The three-pseudocomponent model of proposition is further modified, and selects multiple Typical moleculars to represent each component, and according to experimental result people
Work determines each component molecular ratios and quantity, to guarantee the balance of asphaltene molecule quality size.Improved four compositional model is by more
Big molecular composition makes the analogue value of density and viscosity in the molecular dynamics simulation of place etc. closer to the number of true pitch
Value, therefore, in molecular dynamics simulation, which embodies pitch when with modifier combination at co-mixing system
The diversity of molecule also overcomes the disadvantages of density existing for previous model is low, slack time is fast, with preferable characterization and in advance
Performance is surveyed, meanwhile, facilitate the research of pitch Yu SBS modifier compatible Mechanism.
Specific embodiment
The present invention provides a kind of pitch and its modifying agent compatible system method for establishing model, specific implementation step are as follows:
(1) it is tested in four component of matrix pitch according to " four compound mensuration method of asphalt (NB/SH/T 0509-2010) "
Saturation point, fragrance point, the content of resin and asphalt；
(2) pass through molecular dynamics simulation Software on Drawing phenol, pyroles, thiophene-based, spiny dogfish alkanes, hopanoid, phenanthrene
Alkane naphthalenes, dioctyl hexamethylene naphthalene, trimethyl benzothiophene kind, pyridine hopanoid, trimethylbenzene alkanes, thio-based daucane
The molecular structure model of class, quinolinone hopanoid, and geometry optimization is carried out to the molecular structure model of each molecule respectively；
(3) determine that the quantity of asphaltene molecule structural model, building initial density are through converting according to four constituent content of pitch
0.1g/cm3Single pitch system cell model, and geometry optimization and to density, viscosity and cohesive energy is carried out to cell model
Density is simulated, and the reasonability of single pitch system cell model is verified；
(4) it determines volume of the SBS modifier in matrix pitch, utilizes the drafting respectively in molecular dynamics simulation software
The repetitive unit of two monomers of SBS modifier (styrene and 1,3-butadiene), after determining the SBS degree of polymerization, construction SBS block is total
Polymers molecular structure model；
(5) according to determining SBS modifier volume, corresponding number is added in molecular dynamics simulation software through converting
SBS modifier block copolymer structural model and single pitch system cell model, building initial density are 0.1g/cm3
Initial SBS modified pitch co-mixing system model；
(6) after carrying out geometry optimization to initial SBS modified pitch co-mixing system model in molecular dynamics simulation software,
First compact model volume, gradually tends towards stability to system self-energy, carries out system under the conditions of temperature is relative constant
It shrinks, to after stable state, obtains SBS modified pitch co-mixing system model.
Claims (1)
1. a kind of pitch and its modifying agent compatible system method for establishing model, it is characterised in that specific step is as follows for this method:
(1) it is tested according to " four compound mensuration method of asphalt (NB/SH/T 0509-2010) " full in four component of matrix pitch
With point, fragrance point, the content of resin and asphalt；
(2) pass through molecular dynamics simulation Software on Drawing phenol, pyroles, thiophene-based, spiny dogfish alkanes, hopanoid, perhydrophenanthrene naphthalene
Class, dioctyl hexamethylene naphthalene, trimethyl benzothiophene kind, pyridine hopanoid, trimethylbenzene alkanes, thio-based carrot alkanes,
The molecular structure model of quinolinone hopanoid, and geometry optimization is carried out to the molecular structure model of each molecule respectively；
(3) determine that the quantity of asphaltene molecule structural model, building initial density are 0.1g/ through converting according to four constituent content of pitch
cm3Single pitch system cell model, and to cell model carry out geometry optimization and to density, viscosity and cohesion energy density into
Row simulation, verifies the reasonability of single pitch system cell model；
(4) it determines volume of the SBS modifier in matrix pitch, utilizes the drafting SBS respectively in molecular dynamics simulation software
The repetitive unit of two monomers of modifying agent (styrene and 1,3-butadiene) after determining the SBS degree of polymerization, constructs SBS block copolymerization
Object molecular structure model；
(5) according to determining SBS modifier volume, the SBS of corresponding number is added in molecular dynamics simulation software through converting
Modifying agent block copolymer structural model and single pitch system cell model, building initial density are 0.1g/cm3Just
Beginning SBS modified pitch co-mixing system model；
(6) it after carrying out geometry optimization to initial SBS modified pitch co-mixing system model in molecular dynamics simulation software, first presses
Contracting model volume, gradually tends towards stability to system self-energy, further shrinks system under the conditions of temperature is relative constant,
To after stable state, SBS modified pitch co-mixing system model is obtained.
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| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201910742036.XA CN110459270A (en) | 2019-08-12 | 2019-08-12 | Pitch and modifying agent compatible system method for establishing model |
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| Application Number | Priority Date | Filing Date | Title |
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| CN201910742036.XA CN110459270A (en) | 2019-08-12 | 2019-08-12 | Pitch and modifying agent compatible system method for establishing model |
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| Publication Number | Publication Date |
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| CN110459270A true CN110459270A (en) | 2019-11-15 |
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| CN201910742036.XA Pending CN110459270A (en) | 2019-08-12 | 2019-08-12 | Pitch and modifying agent compatible system method for establishing model |
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Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JP2015143340A (en) * | 2013-12-27 | 2015-08-06 | 昭和シェル石油株式会社 | polymer modified asphalt composition |
| CN108416185A (en) * | 2018-02-09 | 2018-08-17 | 长沙理工大学 | A kind of research method of modified pitch mechanism of modification |
-
2019
- 2019-08-12 CN CN201910742036.XA patent/CN110459270A/en active Pending
Patent Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JP2015143340A (en) * | 2013-12-27 | 2015-08-06 | 昭和シェル石油株式会社 | polymer modified asphalt composition |
| CN108416185A (en) * | 2018-02-09 | 2018-08-17 | 长沙理工大学 | A kind of research method of modified pitch mechanism of modification |
Non-Patent Citations (3)
| Title |
|---|
| GUANGJI XU: "《Molecular dynamics study of oxidative aging effect on asphalt binder properties》" * |
| L. CHU: "《Effects of aggregate mineral surface anisotropy on asphalt-aggregate interfacial bonding using molecular dynamics (MD) simulation》" * |
| 苏曼曼: "《SBS与沥青相容性及力学性能的分子动力学模拟》" * |
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