CN106326668A - Computer simulation based method for evaluating interaction of asphalt and mineral powder - Google Patents

Computer simulation based method for evaluating interaction of asphalt and mineral powder Download PDF

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Publication number
CN106326668A
CN106326668A CN201610793428.5A CN201610793428A CN106326668A CN 106326668 A CN106326668 A CN 106326668A CN 201610793428 A CN201610793428 A CN 201610793428A CN 106326668 A CN106326668 A CN 106326668A
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China
Prior art keywords
colophonium
breeze
interaction
structural
molecule
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CN201610793428.5A
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Chinese (zh)
Inventor
徐霈
谭巍
王伟
李菁若
王全磊
章颖
章一颖
辛顺超
金军伟
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招商局重庆交通科研设计院有限公司
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Priority to CN201610793428.5A priority Critical patent/CN106326668A/en
Publication of CN106326668A publication Critical patent/CN106326668A/en

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    • GPHYSICS
    • G16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C10/00Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like

Abstract

The invention discloses a computer simulation based method for evaluating the interaction of asphalt and mineral powder. The method includes the following steps: S1, constructing asphalt molecular structure model; S2, building calcium carbonate supercell model; S3, constructing asphalt-mineral powder structure model; S4, calculating the interaction energy, evaluating the interaction of asphalt and mineral powder according to the interaction energy parameter E and the change angle phi of a molecular plane configuration. The computer simulation based method for evaluating the interaction of asphalt and mineral powder makes up the insufficiency of experiment, and through the computing mechanism modeling, dynamic simulation can be conducted, the method is high in precision, small in man-made influences and reliable results, and the operation is simple and convenient; The interaction energy parameter E and change angle phi between asphalt molecules and CaCO3 can reflect the bond strength of asphalt molecules and CaCO3 to a certain extent, the adhesion of asphalt and mineral powder under different temperature can be further evaluated.

Description

A kind of Colophonium based on computer simulation-breeze interaction evaluation methodology
Technical field
The invention belongs to asphalt road surface material property assessment technique field, be specifically related to a kind of Colophonium-breeze mutual The evaluation methodology of effect.
Background technology
Research shows, the destruction of bituminous paving has the biggest pass with the character of Colophonium and breeze interaction interface zone System.The interaction ability of Colophonium and breeze directly affects the interaction energy of the character of asphalt, Colophonium and breeze Power is the strongest, and the Interfacial Morphology of Colophonium and breeze is the tightst, and the overall performance of asphalt is the best.Research Colophonium-breeze Interaction mechanism, thus effectively solve the problems such as Protective Measures of Bitumen Pavement Initial Damage, the service life extending road surface is had important Meaning.At present, the interaction ability of Colophonium-breeze does not have corresponding correlation test and characterization parameter, existing examination The technology of testing can not directly characterize the interaction of Colophonium-breeze.
Molecular dynamics simulation be a kind of utilize computer from microcosmic angle explore Substance Interactions effective means, Be widely used in the research of adsorption process kinetics and thermodynamic property, can from microcosmic angle understanding material between adsorpting characteristic and Interaction mechanism, compensate for existing experimental technique and can not quantitatively disclose Substance Interactions mechanism from atom and molecule angle Not enough.Therefore, evaluation methodology that Colophonium-breeze interacts is significant to utilize molecular dynamics simulation to set up.
Summary of the invention
In consideration of it, it is an object of the invention to provide a kind of Colophonium based on computer simulation-breeze interaction evaluation side Method.
It is an object of the invention to be achieved through the following technical solutions, Colophonium-breeze based on computer simulation is mutual Evaluation of effect method, comprises the following steps: S1 builds asphaltene molecule structural model, builds asphaltene molecule plane structure under different temperatures The variation diagram of type;S2 builds calcium carbonate super cell's model;S3 builds Colophonium-breeze structural model;S4 calculates interaction energy, with The angle φ of interaction energy E and the change of asphaltene molecule plane configuration is evaluated Colophonium-breeze and is interacted.
Further, described step S1, particularly as follows: use mean molecule model to set up asphalt polymer model, obtains further The average molecular structure of Colophonium;Set up asphaltene molecule structural model according to obtained Colophonium average molecular structure, and carry out energy Amount minimizes.
Further, described step S2 is particularly as follows: obtain CaCO3The lattice paprmeter of molecule and space group, draw corresponding CaCO3Molecule cell configuration, by CaCO3Molecule structure cell structural energy minimizes, and constructs CaCO3Super cell's model.
Further, described step S3 is particularly as follows: utilize asphaltene molecule structural model and calcium carbonate super cell's model to set up drip Green grass or young crops-breeze structural model.
Colophonium described further-breeze structural model is 2 Rotating fields, and the 1st layer is CaCO3Surface layer, the 2nd layer is divided for Colophonium Sublayer.
Further, described step S4 particularly as follows: by step S3 set up Colophonium-breeze structural model set temperature Dynamics calculation is carried out under T and cannoncial system system, until system reaches steady statue, now Colophonium-breeze structural model Energy is Etotal, the surface energy of asphaltene molecule structure is EM, the surface energy of calcium carbonate super cell is EN, then have interaction Can E=EM+EN-Etotal
Further, described step S5 is particularly as follows: carried out Colophonium-breeze structural model at different temperatures by step S4 point Subdynamics is simulated, and builds the variation diagram of asphaltene molecule plane configuration under different temperatures.
Owing to have employed technique scheme, present invention have the advantage that:
(1) compensate for the deficiency of test, model can be built by computer, carry out dynamics simulation, precision shadow high, artificial Ring little, reliable results, simple to operation;
(2) propose Colophonium-breeze interaction parameter E and asphaltene molecule plane configuration change angle φ, set up Colophonium- The evaluation methodology that breeze interacts.
Accompanying drawing explanation
In order to make the object, technical solutions and advantages of the present invention clearer, below in conjunction with accompanying drawing the present invention made into The detailed description of one step, wherein:
Fig. 1 is CaCO3 cell model;
Fig. 2 is Colophonium-breeze structural model;
Fig. 3 is the change of asphaltene molecule plane configuration under different analog temperature;
Fig. 4 is the schematic diagram of asphaltene molecule benzene ring structure;
Fig. 5 is the distortion change schematic diagram of asphaltene molecule benzene ring structure.
Detailed description of the invention
Below with reference to accompanying drawing, the preferred embodiments of the present invention are described in detail;Should be appreciated that preferred embodiment Only for the explanation present invention rather than in order to limit the scope of the invention.
The evaluation methodology that a kind of Colophonium based on computer simulation-breeze interacts, specifically comprises the following steps that
(1) asphaltene molecule structural model is built
The composition of Colophonium, structure and existing forms are extremely complex, use mean molecule model to set up Colophonium in the present invention Polymer mold, its Average molecular formula is C64H52S2, can edit obtain the average molecular structure of Colophonium by consulting relevant parameter.
In order to obtain the polymer molecular structure of a reasonable conformation, Amorphous Cell module can be used, by this Module, can generate the polymer of multiple different chain length, uses polymer structure in true melt or perfect solution to repair The backbone dihedral angles of positive polymer.According to obtained Colophonium average molecular structure, utilize polymer modeling tool Amorphous Asphaltene molecule structural model set up by Construction instrument in Cell, and utilizes Smart Minimizer to carry out energy Littleization.
Build the variation diagram of asphaltene molecule plane configuration under different temperatures
By molecular dynamics simulation, set up the plane configuration variation diagram of asphaltene molecule and calcium carbonate molecule, such as Fig. 4,5 institutes Show.Fig. 4 is the schematic diagram of asphaltene molecule benzene ring structure, and Fig. 5 is the distortion change schematic diagram of asphaltene molecule benzene ring structure.By drip The distortion angle changing φ of blue or green molecule benzene ring structure characterizes asphaltene molecule and the adhesion characteristics of calcium carbonate molecule under different temperatures. Definition φ=θ12, wherein θ1And θ2It is respectively the plane included angle of asphaltene molecule benzene ring structure and horizontal plane.
(2) calcium carbonate super cell's model is built
The character of asphalt depends primarily on the interaction of Colophonium and breeze, and in breeze, constituent is predominantly CaCO3.According to data of literatures, inquire about and input CaCO3The lattice paprmeter of molecule and space group, derive corresponding in software CaCO3Molecule cell configuration.For optimizing surface, utilize the Cleave instrument in Discover module to intercept 001, and utilize Molecular mechanics Smart Minimizer, by its energy minimization, finally utilizes Vacuum thickness Slab to construct CaCO3Super cell's model.
(3) Colophonium-breeze structural model is built
Obtain the CaCO that energy is minimum3Super cell's model and asphaltene molecule structural model, use layered modeling instrument to build Vertical Colophonium-breeze structural model.Structural model is made up of 2 Rotating fields, and the 1st layer is CaCO3Surface layer, the 2nd layer is asphaltene molecule Layer, orders finally by " the Build Layer " under Visualizer module needed for 2 Rotating fields are combined acquisition simulation Structural model, i.e. comprise asphaltene molecule layer and CaCO3The structural model of layer.
Molecular dynamics simulation: completed the cannoncial system (NVT) of Colophonium-breeze structural model by Discover module Molecular dynamics simulation.According to set analog temperature, select Andersen TCT Thermostat Control Temperature, each molecule initial rate by Maxwell-Boltzmann distribution randomly generate, periodic boundary condition and time average be equivalent to system averagely wait hypothesis On the basis of, use Velocity Verlet Algorithm for Solving newton's equation of motion.Charge Group method is used to calculate Van der Waals Interact and Coulomb interactions.Intermolecular interaction is corrected by average density approximation method.Dynamic in order to meet Mechanical simulation reaches balance, and the time of dynamics simulation need to set according to practical situation, the track letter of system of time recording Breath.
(4) calculate interaction energy, evaluate Colophonium-breeze and interact
Interaction energy E is the bond strength between reaction bi-material, can be between same material or different materials, Interaction energy between same material is theoretically equal to the surface energy of this material.Therefore, in order to characterize Colophonium-breeze phase interaction Power, the Colophonium-breeze structural model set up in (3) is carried out kinetics in temperature T set and cannoncial system (NVT) Calculating, until system reaches steady statue, now the energy of system is Etotal, then (asphaltene molecule, calcium carbonate are super by bi-material Structure cell) take out from model, the surface energy obtaining asphaltene molecule structure after calculating respectively is EM, the surface of calcium carbonate super cell Energy is EN, then interaction energy E computing formula is as follows:
E=EM+EN-Etotal
The asphaltene molecule obtained by the method for the present invention and CaCO3Interaction energy can to a certain degree reflect both The size of adhesion strength, evaluates the adhesiveness between Colophonium and breeze further.
The angle φ finally changed with interaction energy E and asphaltene molecule plane configuration is evaluated Colophonium-breeze and is interacted.
The foregoing is only the preferred embodiments of the present invention, be not limited to the present invention, it is clear that those skilled in the art Member can carry out various change and modification without departing from the spirit and scope of the present invention to the present invention.So, if the present invention These amendments and modification belong within the scope of the claims in the present invention and equivalent technologies thereof, then the present invention is also intended to comprise these Change and including modification.

Claims (6)

1. Colophonium based on computer simulation-breeze interaction evaluation methodology, it is characterised in that: comprise the following steps:
S1 builds asphaltene molecule structural model, builds the variation diagram of asphaltene molecule plane configuration under different temperatures;
S2 builds calcium carbonate super cell's model;
S3 builds Colophonium-breeze structural model;
S4 calculates interaction energy, evaluates Colophonium-breeze phase with the angle that interaction energy E and asphaltene molecule plane configuration change Interaction.
Colophonium based on computer simulation the most according to claim 1-breeze interaction evaluation methodology, its feature exists In: described step S1 particularly as follows:
Use mean molecule model to set up asphalt polymer model, obtain the average molecular structure of Colophonium further;According to gained To Colophonium average molecular structure set up asphaltene molecule structural model, and carry out energy minimization.
Colophonium based on computer simulation the most according to claim 2-breeze interaction evaluation methodology, its feature exists In: described step S2 is particularly as follows: obtain CaCO3The lattice paprmeter of molecule and space group, draw corresponding CaCO3Molecule structure cell is tied Structure, by CaCO3Molecule structure cell structural energy minimizes, and constructs CaCO3Super cell's model.
Colophonium based on computer simulation the most according to claim 3-breeze interaction evaluation methodology, its feature exists In: described step S3 particularly as follows:
Asphaltene molecule structural model and calcium carbonate super cell's model is utilized to set up Colophonium-breeze structural model.
Colophonium based on computer simulation the most according to claim 4-breeze interaction evaluation methodology, its feature exists In: described Colophonium-breeze structural model is 2 Rotating fields, and the 1st layer is CaCO3Surface layer, the 2nd layer is asphaltene molecule layer.
Colophonium based on computer simulation the most according to claim 4-breeze interaction evaluation methodology, its feature exists In: described step S4 particularly as follows:
Colophonium-breeze the structural model set up in step S3 is carried out kinetics at temperature T set and cannoncial system system Calculating, until system reaches steady statue, now the energy of Colophonium-breeze structural model is Etotal, the table of asphaltene molecule structure Face energy is EM, the surface energy of calcium carbonate super cell is EN, then have interaction energy E=EM+EN-Etotal
CN201610793428.5A 2016-08-31 2016-08-31 Computer simulation based method for evaluating interaction of asphalt and mineral powder CN106326668A (en)

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Cited By (1)

* Cited by examiner, † Cited by third party
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CN107133458A (en) * 2017-04-24 2017-09-05 西南石油大学 Evaluation method based on molecular dynamics simulation gas dissolution characteristics in drilling fluid

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CN102491277A (en) * 2011-12-22 2012-06-13 合肥恒诚智能技术有限公司 Intelligent low-oxygen generating device system and control method
CN105468840A (en) * 2015-11-20 2016-04-06 长安大学 Molecular dynamics-based asphaltene and silicon dioxide interface energy evaluating method

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CN102491277A (en) * 2011-12-22 2012-06-13 合肥恒诚智能技术有限公司 Intelligent low-oxygen generating device system and control method
CN105468840A (en) * 2015-11-20 2016-04-06 长安大学 Molecular dynamics-based asphaltene and silicon dioxide interface energy evaluating method

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Publication number Priority date Publication date Assignee Title
CN107133458A (en) * 2017-04-24 2017-09-05 西南石油大学 Evaluation method based on molecular dynamics simulation gas dissolution characteristics in drilling fluid
CN107133458B (en) * 2017-04-24 2019-07-12 西南石油大学 Evaluation method based on molecular dynamics simulation gas dissolution characteristics in drilling fluid

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