CN108416185A - A kind of research method of modified pitch mechanism of modification - Google Patents
A kind of research method of modified pitch mechanism of modification Download PDFInfo
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- CN108416185A CN108416185A CN201810131795.8A CN201810131795A CN108416185A CN 108416185 A CN108416185 A CN 108416185A CN 201810131795 A CN201810131795 A CN 201810131795A CN 108416185 A CN108416185 A CN 108416185A
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- 238000000034 method Methods 0.000 title claims abstract description 39
- 230000004048 modification Effects 0.000 title claims abstract description 37
- 238000012986 modification Methods 0.000 title claims abstract description 37
- 230000007246 mechanism Effects 0.000 title claims abstract description 36
- 238000011160 research Methods 0.000 title claims abstract description 27
- 239000003607 modifier Substances 0.000 claims abstract description 77
- 239000003795 chemical substances by application Substances 0.000 claims abstract description 74
- 238000005457 optimization Methods 0.000 claims abstract description 22
- 239000000463 material Substances 0.000 claims abstract description 21
- 239000010426 asphalt Substances 0.000 claims abstract description 16
- 238000004364 calculation method Methods 0.000 claims abstract description 12
- 238000012546 transfer Methods 0.000 claims abstract description 11
- 230000009471 action Effects 0.000 claims abstract description 7
- 239000011295 pitch Substances 0.000 claims description 138
- 239000003205 fragrance Substances 0.000 claims description 50
- 239000000126 substance Substances 0.000 claims description 23
- 238000004458 analytical method Methods 0.000 claims description 22
- 238000010276 construction Methods 0.000 claims description 12
- 230000008569 process Effects 0.000 claims description 9
- 238000000605 extraction Methods 0.000 claims description 4
- 230000000704 physical effect Effects 0.000 claims description 4
- 238000003775 Density Functional Theory Methods 0.000 abstract description 7
- 238000004088 simulation Methods 0.000 abstract 1
- XLOMVQKBTHCTTD-UHFFFAOYSA-N Zinc monoxide Chemical compound [Zn]=O XLOMVQKBTHCTTD-UHFFFAOYSA-N 0.000 description 86
- 239000011787 zinc oxide Substances 0.000 description 43
- 230000000694 effects Effects 0.000 description 8
- 125000004429 atom Chemical group 0.000 description 5
- 238000002474 experimental method Methods 0.000 description 4
- 229920006395 saturated elastomer Polymers 0.000 description 3
- OKTJSMMVPCPJKN-UHFFFAOYSA-N Carbon Chemical compound [C] OKTJSMMVPCPJKN-UHFFFAOYSA-N 0.000 description 2
- 240000002853 Nelumbo nucifera Species 0.000 description 2
- 235000006508 Nelumbo nucifera Nutrition 0.000 description 2
- 235000006510 Nelumbo pentapetala Nutrition 0.000 description 2
- QVGXLLKOCUKJST-UHFFFAOYSA-N atomic oxygen Chemical compound [O] QVGXLLKOCUKJST-UHFFFAOYSA-N 0.000 description 2
- 229910052799 carbon Inorganic materials 0.000 description 2
- 230000008859 change Effects 0.000 description 2
- 238000007385 chemical modification Methods 0.000 description 2
- 238000005314 correlation function Methods 0.000 description 2
- 238000006073 displacement reaction Methods 0.000 description 2
- 230000005611 electricity Effects 0.000 description 2
- 125000002887 hydroxy group Chemical group [H]O* 0.000 description 2
- 230000002102 hyperpolarization Effects 0.000 description 2
- 238000004599 local-density approximation Methods 0.000 description 2
- 229910052760 oxygen Inorganic materials 0.000 description 2
- 239000001301 oxygen Substances 0.000 description 2
- 238000012545 processing Methods 0.000 description 2
- HCHKCACWOHOZIP-UHFFFAOYSA-N Zinc Chemical compound [Zn] HCHKCACWOHOZIP-UHFFFAOYSA-N 0.000 description 1
- 230000032683 aging Effects 0.000 description 1
- 238000010504 bond cleavage reaction Methods 0.000 description 1
- 125000002915 carbonyl group Chemical group [*:2]C([*:1])=O 0.000 description 1
- 125000003178 carboxy group Chemical group [H]OC(*)=O 0.000 description 1
- 238000004891 communication Methods 0.000 description 1
- 230000007812 deficiency Effects 0.000 description 1
- 238000011161 development Methods 0.000 description 1
- 230000018109 developmental process Effects 0.000 description 1
- 238000010586 diagram Methods 0.000 description 1
- 238000005516 engineering process Methods 0.000 description 1
- 125000004185 ester group Chemical group 0.000 description 1
- 229910052739 hydrogen Inorganic materials 0.000 description 1
- 239000001257 hydrogen Substances 0.000 description 1
- 125000004435 hydrogen atom Chemical group [H]* 0.000 description 1
- 239000004615 ingredient Substances 0.000 description 1
- 230000003993 interaction Effects 0.000 description 1
- 239000000203 mixture Substances 0.000 description 1
- 238000002715 modification method Methods 0.000 description 1
- 238000012900 molecular simulation Methods 0.000 description 1
- 238000000926 separation method Methods 0.000 description 1
- XLYOFNOQVPJJNP-UHFFFAOYSA-N water Substances O XLYOFNOQVPJJNP-UHFFFAOYSA-N 0.000 description 1
- 239000011701 zinc Substances 0.000 description 1
- 229910052725 zinc Inorganic materials 0.000 description 1
- RNWHGQJWIACOKP-UHFFFAOYSA-N zinc;oxygen(2-) Chemical class [O-2].[Zn+2] RNWHGQJWIACOKP-UHFFFAOYSA-N 0.000 description 1
Classifications
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- 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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- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
- G16C20/80—Data visualisation
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Abstract
The invention discloses a kind of research methods of modified pitch mechanism of modification, include the following steps：(1) by the initial model of Materials Studio software buildings asphalt modifier system to be calculated, asphalt modifier primitive unit cell molecular structural data file is obtained；(2) structure optimization is carried out to asphalt modifier system with Calculation in Materials Studio software DMol3 modules, the asphalt modifier primitive unit cell molecular structural data file that obtains that treated；(3) energy and its distribution of charges of pitch and modifying agent are calculated, obtains energy and distribution of charges parameter；(4) the combination energy between pitch and modifying agent and its electric charge transfer size is obtained by calculation；(5) it is analyzed and determined by type of action of the Animation tools between pitch and modifying agent in Materials Studio softwares.The technique study modifying agent that the present invention is calculated using density functional theory simulation solves the problems, such as that the limitation due to experimental condition can not be modified research to modified pitch in molecular level to a certain degree to the mechanism of modification of pitch.
Description
Technical field
The present invention relates to Material texture research field, more particularly to a kind of research method of modified pitch mechanism of modification.
Background technology
Asphalt material has obtained extremely being widely applied in communications and transportation, industry, construction industry etc..However highway transportation
In vehicle enlargement, heavy duty, overloading it is increasingly severe, plain asphalt cannot be satisfied the demand of construction, bituminous highway
Service life is short, track, it is loose the problems such as seriously affected driving stability and safety.Highway in China carrier it is fast
Hail exhibition, oil and asphalt price rise steadily, bituminous coat project investment greatly increase, to highway high-temperature stability,
Low-temperature cracking-resistance, ageing resistance and durability also require higher and higher.
Pitch is modified and can be solved the above problems to a certain extent.Modified pitch is using the most in road construction
Extensively, received by numerous engineers and technicians.However, to the research of modified pitch mechanism of modification, there is also insufficient.It is first
First, pitch itself is a kind of mixture that ingredient is extremely complex, to be studied microcosmic mechanism of modification, and there are certain to be stranded
It is difficult；In addition, the interactively complexity between outer-penetrating agent and pitch is various, not only there is physics work between modifying agent and pitch
With, chemical action etc., it is a variety of effects in most cases and deposits；Finally, due to the condition limitation of experimental facilities, it is difficult to changing
Property pitch carry out molecular level research.Therefore the mechanism of modification for microcosmic point being carried out to pitch is studied, and is ground to modified pitch
Fixture is significant, can significantly reduce development cost.
It is a kind of accurately in the asphalt modification mechanism molecular simulation research method of microcosmic point to meet engineering construction needs
It is vital.
Invention content
The technical problem to be solved by the present invention is to overcome the deficiencies in the prior art, a kind of modified pitch mechanism of modification is provided
Research method, this method is accurately to reflect the interaction between molecular level pitch and asphalt modifier, to realize
Modified pitch is modified mechanism study in molecular level and proposes a kind of solution.
In order to solve the above technical problems, technical solution proposed by the present invention is：A kind of research of modified pitch mechanism of modification
Method includes the following steps：
(1) it by the initial model of Materials Studio software buildings pitch-modifier system to be calculated, obtains
Pitch-modifying agent primitive unit cell molecular structural data file；
(2) pitch-modifier system is carried out with Calculation in Materials Studio software DMol3 modules
Structure optimization, the pitch-modifying agent primitive unit cell molecular structural data file that obtains that treated；
(3) energy and its distribution of charges of pitch and modifying agent are calculated, obtains energy and distribution of charges parameter；
(4) the combination energy between pitch and modifying agent and its electric charge transfer size is obtained by calculation；
(5) pass through effect class of the Animation tools between pitch and modifying agent in Materials Studio softwares
Type is analyzed and determined.
Technical solution proposed by the present invention is：The specific practice of step (1) is：Using in Materials Studio softwares
Visualizer module constructions pitch and modifier molecules, the asphaltene molecule built and modifier molecules are utilized
Amorphous Cell module constructions are used for pitch to be simulated-modifying agent primitive unit cell molecular structural data file.
Further, the specific practice of step (2) is：Using Dmol3 moulds Calculation in the block in step (1)
Structured data document carry out energy minimization processing, obtain through energy minimization treated pitch-modifying agent primitive unit cell molecule
Structured data document.
Further, step (3) specifically includes following content：
s1：Using Dmol3 moulds Calculation in the block to through energy minimization, treated that pitch-changes in step (2)
Property agent primitive unit cell molecular structural data file carry out energy and Mulliken charges and calculate, output includes energy and atomic charge distribution
The pitch of information-modifying agent data file；
s2：Modifier molecules in the pitch-modifying agent primitive unit cell obtained in step (2) are deleted, modifier molecules are removed
Energy is carried out later and Mulliken charges calculate, and output includes the pitch data file of energy and atomic charge distribution information；
s3：Asphaltene molecule in the pitch-modifying agent primitive unit cell obtained in step (2) is deleted, after removal asphaltene molecule
It carries out energy and Mulliken charges calculates, output includes the modifying agent data file of energy and atomic charge distribution information.
Further, step (4) specifically includes following content：
a1:Utilize the pitch-modifying agent, pitch, modification obtained in Dmol3 moulds Analysis extraction steps (3) in the block
Energy in agent data file and distribution of charges parameter, obtain pitch-modifying agent, pitch, modifier system energy size, and obtain
Take the charge size of each atom institute band in pitch-modifying agent, pitch, modifying agent；
a2：Pitch-modifier system energy is subtracted into pitch, modifier system energy, is obtained between pitch and outer-penetrating agent
Combination energy, and will be in pitch-modifier system data file in asphaltene molecule institute band total electrical charge and asphalt system data file
Asphaltene molecule institute band total electrical charge makes the difference, and obtains the charge size being transferred to from asphaltene molecule in modifier molecules.
Further, the specific practice of step (5) is：Utilize the Animation works in Materials Studio softwares
Tool analyzes the pitch-modifier molecules structured data document for carrying out obtaining after energy minimization processing in step (2),
If the generation of have been friends in the past in entire optimization process chemical bond rupture or new chemical bond key, belongs to chemical work between pitch and modifying agent
With if there is no the generation of old chemical bond rupture or new chemical bond key in entire optimization process, belonging between pitch and modifying agent
Physical action.
Further, pitch described in step (1) to step (5) refers to the saturation point in four component of pitch, the modification
Agent is nano zine oxide.
Further, pitch described in step (1) to step (5) refers to the fragrance point in four component of pitch, the modification
Agent is SBS modifier.
Further, step (1) is completed in Materials Studio softwares to step (5).
Further, it is complicated and diversified, of the invention step (1) with modifier molecules due to asphaltene molecule to step
(2) asphaltene molecule, modifier molecules employed in are according to asphaltene molecule, the molecular formula of modifier molecules and its typical point
Representative pitch, modifier molecules model constructed by minor structure.
Further, the analysis result of modified pitch mechanism of modification is all based on and solves Xue Ding in step (3) to step (5)
Straightforward words equation, with the result of First Principles Analysis.
Compared with the prior art, the advantages of the present invention are as follows：
1, the present invention simulates mechanism of modification of the technique study modifying agent to pitch of calculating using density functional theory, centainly
Degree solves the problems, such as that the limitation due to experimental condition can not be modified research to modified pitch in molecular level；
2, modified pitch mechanism of modification analysis method provided by the invention has the characteristics that convenient, fast, of low cost, energy
It is enough to handle this sufficiently complex system of pitch-modifying agent to a certain extent, it is excellent modified effect can be filtered out from analysis result
Good asphalt modifier；
3, point of modified pitch mechanism of modification analysis method provided by the invention and experimental study modified pitch mechanism of modification
Analysis method is compared and is had a clear superiority：The analysis method of experimental study modified pitch mechanism of modification is the object by modified pitch
Physicochemical performance illustrates microcosmic mechanism of modification to speculate, the correctness of mechanism, cannot make sufficient proof, and the present invention
Analysis method is to optimize the process of analysis to molecule using Schrodinger equation from electronics level, therefore utilize present invention side
The modified pitch mechanism of modification that method analyzes have the characteristics that it is more accurate, reasonable, effective, reliable, to further be experiment
Analysis and research provide theoretical foundation and guidance.
Description of the drawings
Fig. 1 is the flow diagram of the research method of modified pitch mechanism of modification of the present invention；
Fig. 2 is pitch-nano zinc oxide modified dose primitive unit cell molecular model of saturation point；
Fig. 3 is that pitch saturation divides primitive cell structure；
Fig. 4 is nano zinc oxide modified dose of primitive cell structure；
Fig. 5 is pitch-nano zinc oxide modified dose C-H bond cleavage figure of saturation point after optimization；
Fig. 6 is the generation figure of pitch-nano zinc oxide modified dose carbon-oxygen bond of saturation point after optimization；
Fig. 7 is pitch fragrance point-SBS modifier primitive unit cell molecular model；
Fig. 8 is that pitch fragrance divides primitive cell structure；
Fig. 9 is SBS modifier primitive cell structure.
Specific implementation mode
To facilitate the understanding of the present invention, the present invention is made below in conjunction with Figure of description and preferred embodiment more complete
Face meticulously describes, but the protection scope of the present invention is not limited to the following specific embodiments.
Embodiment 1：
As shown in Fig. 1, a kind of analysis method of modified pitch mechanism of modification, the present embodiment is with pitch saturation point, nanometer
Modified zinc oxide agent specifically comprises the following steps as research object：
(1) structure pitch saturation point, nano zinc oxide modified dose of initial model；
According to the related experiment and theory literature of asphaltene molecule structure, pitch saturation molecular structure is obtained, is utilized
Visualizer module construction pitches saturation in Materials Studio softwares divides typical structure and nano zine oxide to change
Property agent molecule structure, the pitch built saturation fractionated molecule and nano zinc oxide modified agent molecule are utilized into Amorphous Cell
Module construction is used for pitch to be simulated-modifying agent primitive unit cell molecular structural data file；Lattice constant a=b=c=15 is set,
It chooses packed density Density=0.9 to be filled, obtains pitch-nano zinc oxide modified dose primitive unit cell molecular structure of saturation point
Data file, pitch-nano zinc oxide modified dose primitive unit cell molecular model of saturation point are as shown in Figure 2.
(2) structure optimization is carried out to pitch-nano zinc oxide modified dose primitive unit cell of saturation point；
It determines the software parameters of structure optimization, is used when optimizing pitch saturation point-nano zinc oxide modified dose of primitive unit cell
Geometry Optimization methods, setting Energy=2.0e-5, Max.force=0.004,
Max.displacement=0.005, calculating step number are 800 steps, and structure optimization is carried out using density functional theory (DFT)
Journey：Electron exchange correlation energy is calculated using the method (LDA-PWC) of the PWC exchange correlation functions of local density approximation, to atom
All electronics calculated using all-electronin and use double numeric type base group hyper polarization functions (DNP) expansion；SCF in quantum chemical method
Toterance=1 × 10e-5, maximum self-consistent field cycle-index are 50 times, are obtained through energy minimization after calculating
Treated, and pitch saturation divides-nano zinc oxide modified dose structured data document.
(3) energy and its distribution of charges with nano zinc oxide modified dose is divided to calculate pitch saturation；
The calculating that energy, distribution of charges are carried out using energy methods in Dmol3 modules Calculation, before calculating,
Population analysis are chosen in Properties to calculate Mulliken distribution of charges, first to the drip in step (2)
Blueness-nano zinc oxide modified dose structured data document of saturation point carries out energy and Mulliken distribution of charges calculates, and output includes
Energy and the pitch saturation of distribution of charges information divide-nano zinc oxide modified dose data file, then the drip that will be obtained in step (2)
Nano zinc oxide modified agent molecule in blueness-nano zinc oxide modified dose primitive unit cell of saturation point is deleted, after removal modifier molecules
It carries out energy and Mulliken charges calculates, output is saturated divided data file comprising energy and the pitch of distribution of charges information, deletes
It is except the pitch saturation separation structure after nano zinc oxide modified agent molecule as shown in figure 3, finally that the pitch obtained in step (2) is full
It is deleted with the pitch saturation fractionated molecule in point-nano zinc oxide modified dose primitive unit cell, energy is carried out after removal pitch saturation fractionated molecule
Amount and Mulliken charges calculate, and output includes nano zinc oxide modified dose of data file of energy and distribution of charges information, deletes
Nano zinc oxide modified dose of structure being saturated except pitch after fractionated molecule is as shown in Figure 4.
(4) energy, electric charge transfer is combined to analyze between pitch and modifying agent；
It is nano zinc oxide modified using the pitch saturation point-exported in Dmol3 moulds Analysis extraction steps three in the block
Agent, pitch saturation point, the energy in nano zinc oxide modified dose of data file and distribution of charges parameter, obtain pitch saturation point-
Nano zinc oxide modified dose, pitch saturation point, the energy size of nano zinc oxide modified dose of system, and obtain pitch saturation point-
Nano zinc oxide modified dose, pitch saturation point, in nano zinc oxide modified dose each atom institute band charge size；Pitch is satisfied
It makes the difference, is dripped with point-nano zinc oxide modified dose maximum system energy and pitch saturation point, nano zinc oxide modified dose of maximum system energy
Combination energy between blueness saturation point and nano zinc oxide modified dose, and pitch saturation is divided in-nano zinc oxide modified dose and is saturated
Saturation fractionated molecule institute band total electrical charge makes the difference in fractionated molecule institute band total electrical charge system seperated with pitch saturation, obtains from pitch saturation point point
The charge size being transferred on son on nano zinc oxide modified agent molecule.- nano zinc oxide modified dose of pitch saturation point, pitch are full
With point, nano zinc oxide modified dose of energy and its combine can as shown in table 1；Pitch-nano zinc oxide modified dose system of saturation point
Middle saturation fractionated molecule and saturation fractionated molecule and its electric charge transfer size in asphalt system are as shown in table 2.
- nano zinc oxide modified dose of 1 pitch of table saturation point, pitch saturation point, nano zinc oxide modified dose of energy and its knot
Close energy
Pitch saturation fractionated molecule, the saturation fractionated molecule quantity of electric charge and its electricity in-nano zinc oxide modified dose of 2 pitch of table saturation point
Lotus transfer amount
(5) type of action judges between pitch and modifying agent；
Using the Animation tools in Materials Studio softwares, to being carried out at energy minimization in step 2
The pitch saturation point-nano zinc oxide modified agent molecule structured data document obtained after reason is analyzed, if entire optimization process
In have been friends in the past the generation of chemical bond rupture or new chemical bond, then belongs to chemical work between pitch saturation point and nano zinc oxide modified dose
With, if there is no the generation of old chemical bond rupture or new chemical bond in entire optimization process, pitch saturation point and nano zine oxide
Belong to physical action between modifying agent.It can be found that carbon occurs in pitch-nano zinc oxide modified dose system of saturation point after optimization
The fracture of hydrogen bond is shown in that Fig. 5, the generation of carbon-oxygen bond are shown in Fig. 6.
It can be seen that saturation point has sloughed a hydrogen atom before and after effect from Fig. 5 and Fig. 6, a hydroxyl is generated,
In conjunction with the combination energy and charge transfer quantity in table 1 and table 2 between pitch saturation point and nano zinc oxide modified dose, illustrate nano oxygen
Change zinc has hydroxylated chemical modification effect to saturation point.Experimental study shows：All oxygen combined with carbon are constituted on pitch
Hydroxyl, carboxyl, carbonyl, ester group, the nano zine oxide that this explanation is analyzed based on density functional theory is to pitch hydroxylatedization
Effect holds water.Analysis method of the present invention is compared with experiment research, and analysis method provided by the invention is more
Accurately.
Embodiment 2：
As shown in attached drawing 1, attached drawing 7 to attached drawing 9, a kind of analysis method of modified pitch mechanism of modification, the present embodiment is to drip
Blueness saturation point, nano zinc oxide modified dose be used as research object, specifically comprise the following steps：(1) structure pitch fragrance point, SBS
Modifying agent initial model；
According to the related experiment and theory literature of asphaltene molecule structure, pitch fragrance molecular structure is obtained, is utilized
Visualizer module construction pitch fragrance in Materials Studio softwares divides typical structure and SBS modifier molecule
The pitch fragrance fractionated molecule built is used to wait for by structure with SBS modifier molecule using Amorphous Cell module constructions
The pitch of simulation-modifying agent primitive unit cell molecular structural data file；Lattice constant a=b=c=15 is set, packed density is chosen
Density=1.0 is filled, and obtains pitch fragrance point-SBS modifier primitive unit cell molecular structural data file, pitch fragrance point-
SBS modifier primitive unit cell molecular model is as shown in Figure 8.
(2) structure optimization is carried out to pitch fragrance point-SBS modifier primitive unit cell；
It determines the software parameters of structure optimization, Geometry is used when optimizing pitch fragrance point-SBS modifier primitive unit cell
Energy=2.0e-5, Max.force=0.004, Max.displacement=0.005 is arranged in Optimization methods,
Calculating step number is 800 steps, and structure optimization process is carried out using density functional theory (DFT)：It is handed over using the PWC of local density approximation
The method (LDA-PWC) for changing correlation function calculates electron exchange correlation energy, is calculated simultaneously using all-electronin all electronics of atom
It is unfolded using double numeric type base group hyper polarization functions (DNP)；Toterance=1 × 10e-5 of SCF in quantum chemical method, wherein most
Big self-consistent field cycle-index is 50 times, obtains being modified through energy minimization treated pitch fragrance point-SBS after calculating
Agent structured data document.
(3) pitch fragrance point and the energy and its distribution of charges of SBS modifier are calculated；
The calculating that energy, distribution of charges are carried out using energy methods in Dmol3 modules Calculation, before calculating,
Population analysis are chosen in Properties to calculate Mulliken distribution of charges, first to the drip in step (2)
Green fragrance point-SBS modifier structured data document carries out energy and Mulliken distribution of charges calculates, and output includes energy and electricity
The pitch fragrance of lotus distributed intelligence point-SBS modifier data file, then the pitch fragrance obtained in step (2) point-SBS is changed
Property agent primitive unit cell in SBS modifier molecule delete, carrying out energy and Mulliken charges after removal modifier molecules calculates, defeated
Go out to include the pitch fragrance divided data file of energy and distribution of charges information, deletes the pitch fragrance point after SBS modifier molecule
Structure is as shown in figure 3, finally by the pitch fragrance fractionated molecule in the pitch fragrance obtained in step (2) point-SBS modifier primitive unit cell
It deletes, energy is carried out after removal pitch fragrance fractionated molecule and Mulliken charges calculate, output includes energy and distribution of charges
The SBS modifier data file of information, the SBS modifier structure deleted after pitch fragrance fractionated molecule are as shown in Figure 9.
(4) energy, electric charge transfer is combined to analyze between pitch and modifying agent；
Utilize the pitch fragrance exported in Dmol3 moulds Analysis extraction steps three in the block point-SBS modifier, pitch
Fragrance point, the energy in SBS modifier data file and distribution of charges parameter obtain pitch fragrance point-SBS modifier, pitch
Fragrance point, the energy size of SBS modifier system, and obtain pitch fragrance point-SBS modifier, pitch fragrance point, SBS is modified
The charge size of each atom institute band in agent；Pitch fragrance point-SBS modifier maximum system energy and pitch fragrance point, SBS are modified
Agent maximum system energy makes the difference, and obtains combination energy of the pitch fragrance point between SBS modifier, and divide pitch fragrance to-SBS modifier
Fragrant fractionated molecule institute band total electrical charge makes the difference in middle fragrance fractionated molecule institute band total electrical charge system seperated with pitch fragrance, obtains from pitch virtue
The charge size being transferred on fragrant fractionated molecule on SBS modifier molecule.Pitch fragrance point-SBS modifier, pitch fragrance point, SBS
Modifying agent energy and its combination can be as shown in table 3；Fragrant fractionated molecule and asphalt system in pitch fragrance point-SBS modifier system
Middle fragrance fractionated molecule and its electric charge transfer size are as shown in table 4.
3 pitch fragrance of table point-SBS modifier, pitch fragrance point, SBS modifier energy and its combine energy
Pitch fragrance fractionated molecule, the fragrant fractionated molecule quantity of electric charge and its electric charge transfer in 4 pitch fragrance of table point-SBS modifier
Amount
(5) type of action judges between pitch and modifying agent；
Using the Animation tools in Materials Studio softwares, to being carried out at energy minimization in step 2
The pitch fragrance obtained after reason point-SBS modifier molecular structural data file is analyzed, if haveing been friends in the past in entire optimization process
Key fracture or the generation of new chemical bond are learned, then pitch fragrance point belongs to chemical action between SBS modifier, if entirely optimizing
There is no the generation of old chemical bond rupture or new chemical bond in journey, then pitch fragrance point belongs to physical action between SBS modifier.
It can be found that pitch fragrance point-SBS modifier system does not occur the fracture of chemical bond after optimization, the also life of not new chemical bond
At.
In conjunction with combination energy and charge transfer quantity of the pitch fragrance in table 3 and table 4 point between SBS modifier, illustrate SBS pairs
Fragrance point only exists physical modification effect, does not have chemical modification and acts on.SBS molecules are intermolecular mostly with intermolecular with asphalt component
Based on force effect.
It should be noted that in above-mentioned pitch saturation point and nano zinc oxide modified dose, pitch fragrance point and SBS modifier
On the basis of, those skilled in the art can also be analyzed between other asphalt components and other modifying agent with the method for the present invention
Mechanism of modification.
Claims (10)
1. a kind of research method of modified pitch mechanism of modification, which is characterized in that include the following steps：
(1) it by the initial model of Materials Studio software buildings pitch-modifier system to be calculated, is dripped
Blueness-modifying agent primitive unit cell molecular structural data file；
(2) structure is carried out to pitch-modifier system with Calculation in Materials Studio software DMol3 modules
Optimization, the pitch-modifying agent primitive unit cell molecular structural data file that obtains that treated；
(3) energy and its distribution of charges of pitch and modifying agent are calculated, obtains energy and distribution of charges parameter；
(4) the combination energy between pitch and modifying agent and its electric charge transfer size is obtained by calculation；
(5) by type of action of the Animation tools between pitch and modifying agent in Materials Studio softwares into
Row analyzes and determines.
2. the research method of modified pitch mechanism of modification according to claim 1, which is characterized in that step (1) it is specific
Way is：Using the Visualizer module constructions pitch and modifier molecules in Materials Studio softwares, will build
Good asphaltene molecule is used for pitch to be simulated-modifying agent primitive unit cell with modifier molecules using Amorphous Cell module constructions
Molecular structural data file.
3. the research method of modified pitch mechanism of modification according to claim 1, which is characterized in that step (2) it is specific
Way is：Structured data document in step (1) is carried out at energy minimization using Dmol3 moulds Calculation in the block
Reason is obtained through energy minimization treated pitch-modifying agent primitive unit cell molecular structural data file.
4. the research method of modified pitch mechanism of modification according to claim 3, which is characterized in that step (3) is specifically wrapped
Include following content：
s1：Using Dmol3 moulds Calculation in the block in step (2) through energy minimization treated pitch-modifying agent
Primitive unit cell molecular structural data file carries out energy and Mulliken charges calculate, and output includes energy and atomic charge distribution information
Pitch-modifying agent data file；
s2：Modifier molecules in the pitch-modifying agent primitive unit cell obtained in step (2) are deleted, after removal modifier molecules
It carries out energy and Mulliken charges calculates, output includes the pitch data file of energy and atomic charge distribution information；
s3：Asphaltene molecule in the pitch-modifying agent primitive unit cell obtained in step (2) is deleted, is carried out after removal asphaltene molecule
Energy and Mulliken charges calculate, and output includes the modifying agent data file of energy and atomic charge distribution information.
5. the research method of modified pitch mechanism of modification according to claim 1, which is characterized in that step (4) is specifically wrapped
Include following content：
a1:Utilize pitch-modifying agent, pitch, the modifying agent number obtained in Dmol3 moulds Analysis extraction steps (3) in the block
According to the energy and distribution of charges parameter in file, pitch-modifying agent, pitch, modifier system energy size are obtained, and obtain drip
The charge size of each atom institute band in blueness-modifying agent, pitch, modifying agent；
a2：Pitch-modifier system energy is subtracted into pitch, modifier system energy, obtains the knot between pitch and outer-penetrating agent
Energy is closed, and by asphaltene molecule institute in pitch-modifier system data file with total electrical charge and pitch in asphalt system data file
Molecule institute band total electrical charge makes the difference, and obtains the charge size being transferred to from asphaltene molecule in modifier molecules.
6. the research method of modified pitch mechanism of modification according to claim 1, which is characterized in that step (5) it is specific
Way is：Using the Animation tools in Materials Studio softwares, to being carried out at energy minimization in step (2)
The pitch obtained after reason-modifier molecules structured data document is analyzed, if haveing been friends in the past chemical bond rupture in entire optimization process
Or the generation of new chemical bond key, then belong to chemical action between pitch and modifying agent, if there is no old chemistry in entire optimization process
Key is broken or the generation of new chemical bond key, then belongs to physical action between pitch and modifying agent.
7. the research method of the modified pitch mechanism of modification according to any one of claim 1-6, which is characterized in that step
(1) refer to the saturation point in four component of pitch to pitch described in step (5), the modifying agent is nano zine oxide；Or it is described
Pitch refers to the fragrance point in four component of pitch, and the modifying agent is SBS modifier.
8. the research method of the modified pitch mechanism of modification according to any one of claim 1-6, which is characterized in that step
(1) it is completed in Materials Studio softwares to step (5).
9. the research method of modified pitch mechanism of modification according to claim 1 or 2, which is characterized in that step (1) to step
Suddenly the asphaltene molecule employed in (2), modifier molecules are according to asphaltene molecule, the molecular formula of modifier molecules and its typical case
Representative pitch, modifier molecules model constructed by molecular structure.
10. the research method of the modified pitch mechanism of modification according to any one of claim 3-6, which is characterized in that step
Suddenly the analysis result of modified pitch mechanism of modification is all based on solution Schrodinger equation in (3) to step (5), with primary original
Manage the result of analysis.
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| CN110108865A (en) * | 2019-04-28 | 2019-08-09 | 河海大学 | A kind of mechanism of modification research method of used oil to asphalt material |
| CN110459270A (en) * | 2019-08-12 | 2019-11-15 | 南京林业大学 | Pitch and modifying agent compatible system method for establishing model |
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