CN109872778A - A kind of evaluation method of regenerative agent diffusion in waste asphalt mixture - Google Patents
A kind of evaluation method of regenerative agent diffusion in waste asphalt mixture Download PDFInfo
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- CN109872778A CN109872778A CN201910090006.5A CN201910090006A CN109872778A CN 109872778 A CN109872778 A CN 109872778A CN 201910090006 A CN201910090006 A CN 201910090006A CN 109872778 A CN109872778 A CN 109872778A
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- regenerative agent
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Abstract
The method for evaluation regenerative agent diffusion in waste asphalt mixture based on molecular dynamics simulation that the invention discloses a kind of, it is based on molecule power theory and analogue MS(Materials Studio Software) and LAMMPS(Large-scale Atomic Massively Parallel Simulator) establish regenerative agent and waste asphalt mixture molecular model, simulate diffusion process of the regenerative agent in waste asphalt mixture, after recording molecular motion track, diffusion coefficient is calculated by concentration profile.The calculating of diffusion coefficient is based on Fick's law.The present invention solves the problems, such as that macroscopic view experiment at present is difficult to preferably characterization regenerative agent and pitch diffusion-condition, solves the critical issue in Regenerative Technique of Asphalt Mixture, has a good application prospect.
Description
Technical field
The invention belongs to means of molecular dynamics simulation technique field, a kind of regenerative agent is specifically related in waste asphalt mixture
The evaluation method of middle diffusion.
Background technique
The highway in China has 80% using asphalt concrete pavement, and has had a considerable amount of drips till now
Green concrete road surface has reached service life, is faced with extensive maintenance or even reconstruction.If waste asphalt mixture is by drip
Green content 4% calculates, and every 10,000,000 tons of waste material can save 400,000 tons of pitch, has huge economic value.Pitch
Mixture regeneration techniques are that the waste asphalt mixture RAP (reclaimed asphalt pavement) that milling is got off is added
It is a certain proportion of newly gather materials, miberal powder, new pitch, can be added regenerative agent when necessary, carry out mix and form reclaimed asphalt mixture, so
Surfacing afterwards.Old asphalt pavement regeneration technology can save pitch and building stones, make full use of waste material, obtain waste and old material
It recycles, to economize on resources and cost, preserves the ecological environment, be " green " engineering technology, in worldwide
It is widely studied and applied.
In Regenerative Technique of Asphalt Mixture, a critical issue is regenerative agent diffusion problem in regenerative process, diffusion
The regeneration effect of degree direct influence mixture.The research spread in RAP about regenerative agent at present often focuses on test and grinds
Study carefully with the macroscopic theory analysis phase, but the test of macroscopic view is difficult to preferably characterize diffusion, and the molecular composition of pitch is extremely
Complexity, although by some research techniques (such as atomic force microscope, scanning electron microscope) it can be observed that microcosmic last current state
Variation, but the change procedure of change procedure especially internal structure can not be reproduced well.Therefore, molecular dynamics is to grind
Study carefully a most direct effective means of regenerative agent diffusion in RAP.
With the rapid development in molecular mechanics field, Molecular Simulation Technique is obtained in considerable field scientific research
To being widely applied.Molecular dynamics calculates body under Newtonian mechanics system by defining the interaction between atom
The movement of molecule in being further calculates the thermodynamic parameter or other broad perspectives of system according to resulting related data is calculated
Matter.Often there is good correlation between macroparameter and micro-parameter, by constructing suitable material model, chooses correct
Force field parameter, preferable simulation effect can be reached.Using molecular dynamics as research means, regenerative agent and asphaltene molecule are constructed
Model, and studied according to some chemical structure characteristics of the constructed model to molecule, it will be able to use molecular dynamics mould
The microcosmic diffusion that agent molecule is regenerated in quasi- research aged asphalt system, evaluates its regeneration effect.
Summary of the invention
The present invention is difficult to preferably characterize regenerative agent diffusion-condition in waste asphalt to solve macroscopic view experiment at present
Problem establishes three-dimensional separation flow based on molecule power theory, provides a kind of regenerative agent in waste asphalt mixture
The evaluation method of diffusion.
In order to achieve the above objectives, method includes the following steps:
1) regenerative agent molecular structure is drawn in MS software, recycles the Forcite function in Modules module to building
Three-dimensional structure carry out molecular structure optimization, determine the conformation of regenerative agent least energy；
2) waste asphalt mixture molecular structure is constituted using 12 kinds of molecules, recycled in Modules module
Forcite function carries out molecular structure optimization to the three-dimensional structure of building, determines the conformation of waste asphalt mixture least energy；
3) in the field of force COMPASS2, using the Amorphous cell function in MS software Modules module, to step
1) and in step 2) conformation of least energy constructs the restraint layer of regenerative agent and waste asphalt mixture respectively；
4) double-mold of regenerative agent and waste asphalt mixture is established using the Build layer function in Build module
Type；
5) NVT balance is first carried out to the bilayer model of step 4) building, then carries out the NPT dynamics simulation of 500ps, then
The NVT dynamics simulation for carrying out 10ns saves the motion profile of molecule for analysis；
6) molecule is obtained in the concentration distribution in the direction z by motion profile, draws the density profile of regenerative agent, then
The diffusion coefficient of molecule is calculated according to Fick's law, formula is as follows:
D is diffusion coefficient (cm in formula2/s)；C is the volumetric concentration (kg/m of diffusate3)；T is diffusion time (s)；
For concentration changes with time rate；X is distance (m).
As currently preferred technical solution, step 1) the regenerative agent molecular model uses Single component model.
As currently preferred technical solution, the Single component model includes phenyl ring, methyl and methylene.
As currently preferred technical solution, step 2) 12 kinds of molecules are selected from saturation point, fragrance point, asphalitine
And colloid.
As currently preferred technical solution, the step 4) bilayer model uses periodic boundary in the direction x, y
Condition takes cyclic asynchronous communication in the direction z, and is all provided with reflecting wall at the both ends in the direction z.
As currently preferred technical solution, step 1), 2), 3), 4) described in molecular model constructed in MS software
After good, it is transferred into LAMMPS and carries out sunykatuib analysis described in step 5), wherein NVT reaches 10ns；Using Hoover thermostat and
Andersen barostat controls temperature and pressure；Construction process uses the field of force OPLS.
As currently preferred technical solution, the step 6) diffusion coefficient is considered as constant, according to Fick's law meter
It acquires, calculation formula are as follows:
D in formula0For diffusion coefficient；Z is the displacement in the direction z；T is the time；ρ0To balance regenerative agent concentration；Erf is error letter
Number.
A kind of evaluation method of regenerative agent diffusion in waste asphalt mixture of the invention, compared with prior art
Beneficial effect is shown: being overcome and is difficult to preferably reflection regenerative agent in pitch mixing by macroscopic view test and physical property instantly
The problem of diffusion-condition and function and effect in material, it is mutual with RAP that regenerative agent is intuitively characterized by molecular dynamics simulation
Diffusion solves the critical issue in Regenerative Technique of Asphalt Mixture.
Detailed description of the invention
Fig. 1: 1 schematic arrangement of regenerative agent of the invention；
Fig. 2: RAP (molecular structure 2) addition ketone of the invention is converted into the process schematic of molecular structure 3；
Fig. 3: RAP (molecular structure 4) of the invention adds sulfoxide functional group conversions into the process schematic of molecular structure 5；
Fig. 4: regenerative agent 1- waste asphalt mixture bilayer model schematic diagram of the invention；
Regenerative agent 1- pitch phase counterdiffusion bilayer model figure of the invention when Fig. 5: t=0ns；
Regenerative agent 1- pitch phase counterdiffusion bilayer model figure of the invention when Fig. 6: t=5ns；
Regenerative agent 1- pitch phase counterdiffusion bilayer model figure of the invention when Fig. 7: t=10ns；
Fig. 8: the density profile of regenerative agent 1 of the invention in T=433K；
Fig. 9: regenerative agent 1 of the invention T=433K density profile multiplied by t-0.5。
Specific embodiment
The present invention provides a kind of evaluation method of regenerative agent diffusion in waste asphalt mixture, specific implementation process
It is as follows:
1) regenerative agent molecular structure is drawn in MS, recycles the Forcite function in Modules module to the three of building
It ties up structure and carries out molecular structure optimization, determine the conformation of regenerative agent least energy；
Regenerative agent used in test is laboratory self-control, and 1 molecular structure of regenerative agent is as shown in Figure 1.
2) RAP molecular structure is constituted using 12 kinds of molecules, aging, then benefit is characterized by addition ketone and sulfoxide functional group
Molecular structure optimization is carried out with three-dimensional structure of the Forcite function in Modules module to building, determines RAP least energy
Conformation；
The process that RAP (molecular structure 2) the addition ketone is converted into molecular structure 3 is as shown in Figure 2.
RAP (molecular structure 4) the addition sulfoxide functional group conversions are as shown in Figure 3 at the process of molecular structure 5.
Each molecular chemical formula of four compositional model of RAP molecule and mass fraction are as follows:
3) in the field of force COMPASS2, using the Amorphous cell function in MS software Modules module, with step
1) restraint layer of three-dimensional structure building regenerative agent and RAP and in step 2)；
4) regenerative agent and the bilayer model of RAP are established using the Build layer function in Build module；Bilayer model
The direction x, y use periodic boundary condition, take cyclic asynchronous communication in the direction z, with this make molecule the direction z into
Row diffusion；And it is all provided with reflecting wall at the both ends in the direction bilayer model z, to prevent molecule from passing through.
The bilayer model of the regenerative agent and RAP are as shown in Figure 4.
5) bilayer model that step 4) constructs is transferred to LAMMPS and carries out sunykatuib analysis.NVT balance is first carried out, then is carried out
The NPT dynamics simulation of 500ps then carries out the NVT dynamics simulation of 10ns, using Nose-Hoover thermostat and
Andersen barostat controls temperature and pressure, and construction process uses the field of force OPLS, saves the motion profile of molecule for analysis.
6) molecule is obtained in the concentration distribution in the direction z by motion profile, draws the density profile of regenerative agent, then
D is calculated according to Fick's law0, calculation formula are as follows:
D in formula0For diffusion coefficient；Z is the displacement in the direction z；T is the time；ρ0To balance regenerative agent concentration；Erf is error letter
Number.
Embodiment one:
The diffusion in waste asphalt mixture of regenerative agent 1 is evaluated in T=383K, specific implementation process is as follows:
1) regenerative agent molecular structure is drawn in MS, recycles the Forcite function in Modules module to the three of building
It ties up structure and carries out molecular structure optimization, determine the conformation of regenerative agent least energy；
2) RAP molecular structure is constituted using 12 kinds of molecules, then aging is characterized by addition ketone and sulfoxide functional group, then
Molecular structure optimization is carried out using three-dimensional structure of the Forcite function in Modules module to building, determines RAP minimum energy
The conformation of amount；
3) in the field of force COMPASS2, using the Amorphous cell function in MS software Modules module, with step
1) restraint layer of three-dimensional structure building regenerative agent and RAP and in step 2)；
4) regenerative agent and the bilayer model of RAP are established using the Build layer function in Build module；Bilayer model
The direction x, y use periodic boundary condition, take cyclic asynchronous communication in the direction z, with this make molecule the direction z into
Row diffusion；And it is all provided with reflecting wall at the both ends in the direction bilayer model z, to prevent molecule from passing through.
5) bilayer model that step 4) constructs is transferred to LAMMPS and carries out sunykatuib analysis.NVT is first carried out at a temperature of 383K
Balance, then the NPT dynamics simulation of 500ps is carried out, the NVT dynamics simulation of 10ns is then carried out, 0ns, 5ns, 10ns's is double
Layer model respectively as shown in Fig. 5,6,7, in simulation using Nose-Hoover thermostat and Andersen barostat control temperature and
Pressure, construction process use the field of force OPLS, save the motion profile of molecule for analysis.
6) concentration distribution by molecule at a temperature of motion profile acquisition 383K in the direction z, multiplied by t-0.5Obtain abscissa
For zt-0.5Curve, then according to formulaIt is calculated, when T=383K, regenerative agent
Diffusion coefficient D in RAP0=4.704 × 10-6cm2/s。
Embodiment two:
Regenerative agent diffusion in waste asphalt mixture, the same embodiment of specific implementation process are evaluated in T=433K
1.Regenerative agent 1 of the invention T=433K density profile as shown in figure 8, regenerative agent 1 of the invention T=433K's
Density profile is multiplied by t-0.5As shown in Figure 9.
It is computed, when T=433K, diffusion coefficient D of the regenerative agent in RAP0=9.63 × 10-6cm2/s。
Embodiment three:
Regenerative agent diffusion in waste asphalt mixture, the same embodiment of specific implementation process are evaluated in T=533K
1, it is computed, when T=533K, diffusion coefficient D of the regenerative agent in RAP0=4.56 × 10-5cm2/s。
Above example calculates diffusion coefficient of the regenerative agent in RAP by analogue, thus from micro molecule
Angle evaluates diffusion of the regenerative agent in RAP, it is seen then that temperature is higher, and diffusion coefficient of the regenerative agent in RAP is bigger.Mesh
The method that preceding majority seeks diffusion coefficient using analogue is all the song by obtaining root-mean-square displacement (MSD) and time
Line calculates diffusion coefficient, but this method is only applicable to department pattern, the bilayer model of regenerative agent and RAP can not then be transported
Diffusion coefficient is sought with root-mean-square displacement curve, then after the concentration profile of the present invention for obtaining molecule can be used, passes through phenanthrene
Gram law calculates the diffusion coefficient of regenerative agent-RAP bilayer model to calculate the method for diffusion coefficient, exists to evaluate regenerative agent
Diffusion in RAP.
Claims (7)
1. a kind of evaluation method of regenerative agent diffusion in waste asphalt mixture, it is characterised in that the following steps are included:
1) the building regeneration agent molecule three-dimensional structure in MS software, recycles the Forcite function in Modules module to building
Three-dimensional structure carry out molecular structure optimization, determine the conformation of regenerative agent least energy；
2) waste asphalt mixture molecular structure is constituted using 12 kinds of molecules, is characterized by addition ketone and sulfoxide functional group old
Change, recycles the Forcite function in Modules module to carry out molecular structure optimization to the three-dimensional structure of building, determine waste and old
The conformation of asphalt least energy；
3) in the field of force COMPASS2, using the Amorphous cell function in MS software Modules module, to step 1) and
The conformation of least energy constructs the restraint layer of regenerative agent and waste asphalt mixture respectively in step 2)；
4) bilayer model of regenerative agent and waste asphalt mixture is established using the Build layer function in Build module；
5) NVT balance is first carried out to the bilayer model of step 4) building, then carries out the NPT dynamics simulation of 500ps, then carried out
The NVT dynamics simulation of 10ns saves the motion profile of molecule for analysis；
6) molecule is obtained in the concentration distribution in the direction z by motion profile, draws the density profile of regenerative agent, then basis
Fick's law calculates the diffusion coefficient of molecule, and formula is as follows:
D is diffusion coefficient (cm in formula2/s)；C is the volumetric concentration (kg/m of diffusate3)；T is diffusion time (s)；It is dense
Degree changes over time rate；X is distance (m).
2. the evaluation method of regenerative agent as described in claim 1 diffusion in waste asphalt mixture, it is characterised in that: step
Rapid 1) the described regenerative agent molecular model uses Single component model.
3. the evaluation method of regenerative agent as claimed in claim 2 diffusion in waste asphalt mixture, it is characterised in that: institute
Stating Single component model includes phenyl ring, methyl and methylene.
4. the evaluation method of regenerative agent as described in claim 1 diffusion in waste asphalt mixture, it is characterised in that: step
Rapid 2) described 12 kinds of molecules are selected from any of saturation point, fragrance point, asphalitine and colloid.
5. the evaluation method of regenerative agent as described in claim 1 diffusion in waste asphalt mixture, it is characterised in that: step
Rapid 4) the described bilayer model uses periodic boundary condition in the direction x, y, takes cyclic asynchronous communication in the direction z, and
And reflecting wall is all provided at the both ends in the direction z.
6. the evaluation method of regenerative agent as described in claim 1 diffusion in waste asphalt mixture, it is characterised in that: step
It is rapid 1), 2), 3), 4) described in molecular model built in MS software after, be transferred into LAMMPS carry out step 5) described in mould
Quasi- analysis, wherein NVT reaches 10ns；Temperature and pressure is controlled using Hoover thermostat and Andersen barostat；It constructed
The field of force Cheng Caiyong OPLS.
7. the evaluation method of regenerative agent as described in claim 1 diffusion in waste asphalt mixture, it is characterised in that: step
Rapid 6) the described diffusion coefficient is considered as constant, is acquired according to Fick's law calculating, calculation formula are as follows:
D in formula0For diffusion coefficient；Z is the displacement in the direction z；T is the time；ρ0To balance regenerative agent concentration；Erf is error function.
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Cited By (8)
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| CN111505253A (en) * | 2020-03-25 | 2020-08-07 | 东南大学 | Evaluation method for distribution uniformity of regenerant in aged asphalt |
| CN111524038A (en) * | 2020-04-28 | 2020-08-11 | 朱晶磊 | Asphalt paving management system and method based on big data |
| CN111721693A (en) * | 2020-07-07 | 2020-09-29 | 东南大学 | Asphalt anti-aging performance evaluation method based on molecular dynamics simulation |
| CN111755077A (en) * | 2020-07-07 | 2020-10-09 | 哈尔滨工业大学 | Molecular dynamics diffusion simulation method for Fe-Cu and Fe-Ni binary system in high-nitrogen steel high-temperature brazing process |
| CN111783350A (en) * | 2020-06-19 | 2020-10-16 | 东南大学 | Characterization method of nanoscopic aggregation state of asphalt |
| CN112034064A (en) * | 2020-09-04 | 2020-12-04 | 东南大学 | Asphalt aging mechanism analysis method based on molecular dynamics simulation |
| CN113533138A (en) * | 2021-06-10 | 2021-10-22 | 东南大学 | Quantification method for reducing ion transmission rate of cement-based material pore channel |
| CN113702427A (en) * | 2021-06-03 | 2021-11-26 | 东南大学 | Method for evaluating miscibility characteristics of new and old asphalt and regenerant in-situ thermal regeneration |
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Cited By (11)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN111505253A (en) * | 2020-03-25 | 2020-08-07 | 东南大学 | Evaluation method for distribution uniformity of regenerant in aged asphalt |
| CN111524038A (en) * | 2020-04-28 | 2020-08-11 | 朱晶磊 | Asphalt paving management system and method based on big data |
| CN112962379A (en) * | 2020-04-28 | 2021-06-15 | 朱晶磊 | Asphalt paving management system based on big data |
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| CN111721693A (en) * | 2020-07-07 | 2020-09-29 | 东南大学 | Asphalt anti-aging performance evaluation method based on molecular dynamics simulation |
| CN111755077A (en) * | 2020-07-07 | 2020-10-09 | 哈尔滨工业大学 | Molecular dynamics diffusion simulation method for Fe-Cu and Fe-Ni binary system in high-nitrogen steel high-temperature brazing process |
| CN112034064A (en) * | 2020-09-04 | 2020-12-04 | 东南大学 | Asphalt aging mechanism analysis method based on molecular dynamics simulation |
| CN113702427A (en) * | 2021-06-03 | 2021-11-26 | 东南大学 | Method for evaluating miscibility characteristics of new and old asphalt and regenerant in-situ thermal regeneration |
| CN113533138A (en) * | 2021-06-10 | 2021-10-22 | 东南大学 | Quantification method for reducing ion transmission rate of cement-based material pore channel |
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