CN109543272A - A kind of composite material frictional behaviour prediction technique based on molecular dynamics - Google Patents
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- 239000002131 composite material Substances 0.000 title claims abstract description 97
- 238000000034 method Methods 0.000 title claims abstract description 68
- 238000000329 molecular dynamics simulation Methods 0.000 title claims abstract description 15
- 238000004088 simulation Methods 0.000 claims abstract description 42
- 239000000463 material Substances 0.000 claims abstract description 36
- 230000008569 process Effects 0.000 claims abstract description 30
- 238000000137 annealing Methods 0.000 claims abstract description 22
- 238000005457 optimization Methods 0.000 claims abstract description 19
- 230000000737 periodic effect Effects 0.000 claims abstract description 4
- XEEYBQQBJWHFJM-UHFFFAOYSA-N Iron Chemical compound [Fe] XEEYBQQBJWHFJM-UHFFFAOYSA-N 0.000 claims description 65
- 238000010008 shearing Methods 0.000 claims description 45
- 230000003993 interaction Effects 0.000 claims description 43
- 229910052742 iron Inorganic materials 0.000 claims description 29
- 230000000694 effects Effects 0.000 claims description 7
- 239000013598 vector Substances 0.000 claims description 6
- 238000004422 calculation algorithm Methods 0.000 claims description 5
- 238000004364 calculation method Methods 0.000 claims description 3
- 238000006073 displacement reaction Methods 0.000 claims description 3
- 238000012804 iterative process Methods 0.000 claims description 3
- 239000011159 matrix material Substances 0.000 claims description 3
- 239000000758 substrate Substances 0.000 claims 3
- 230000007246 mechanism Effects 0.000 abstract description 4
- 238000002360 preparation method Methods 0.000 abstract description 3
- -1 phosphorus alkene Chemical class 0.000 description 43
- 229910052698 phosphorus Inorganic materials 0.000 description 32
- 239000011574 phosphorus Substances 0.000 description 32
- 239000004698 Polyethylene Substances 0.000 description 21
- 229920000573 polyethylene Polymers 0.000 description 21
- 238000012360 testing method Methods 0.000 description 16
- 238000009833 condensation Methods 0.000 description 7
- 230000005494 condensation Effects 0.000 description 7
- 238000005299 abrasion Methods 0.000 description 2
- 239000013078 crystal Substances 0.000 description 2
- 238000000354 decomposition reaction Methods 0.000 description 2
- 230000007547 defect Effects 0.000 description 2
- 230000010354 integration Effects 0.000 description 2
- 238000005498 polishing Methods 0.000 description 2
- 239000000523 sample Substances 0.000 description 2
- 239000004576 sand Substances 0.000 description 2
- 239000002023 wood Substances 0.000 description 2
- UFHFLCQGNIYNRP-UHFFFAOYSA-N Hydrogen Chemical compound [H][H] UFHFLCQGNIYNRP-UHFFFAOYSA-N 0.000 description 1
- 240000007594 Oryza sativa Species 0.000 description 1
- 235000007164 Oryza sativa Nutrition 0.000 description 1
- 230000008859 change Effects 0.000 description 1
- 150000001875 compounds Chemical class 0.000 description 1
- 125000004122 cyclic group Chemical group 0.000 description 1
- 238000010586 diagram Methods 0.000 description 1
- 229910052739 hydrogen Inorganic materials 0.000 description 1
- 239000001257 hydrogen Substances 0.000 description 1
- 230000006872 improvement Effects 0.000 description 1
- 239000012535 impurity Substances 0.000 description 1
- 239000000203 mixture Substances 0.000 description 1
- 230000008439 repair process Effects 0.000 description 1
- 235000009566 rice Nutrition 0.000 description 1
- 230000000630 rising effect Effects 0.000 description 1
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- G—PHYSICS
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Abstract
本发明公开了一种基于分子动力学的复合材料摩擦性能预测方法，包括：利用Material Studio软件建立材料的分子模型；将复合材料作为中间层，上下分别添加铁纳米棒和铁基底，构建剪切仿真分子模型，施加周期性边界条件；获取模型的力场参数；采用力场参数对模型进行几何优化、退火弛豫以及剪切模拟，记录模型在剪切模拟过程中的原子运动轨迹；根据原子运动轨迹，基于Material Studio软件的二次开发，统计复合材料在滑移过程中受到的平均切向力和平均法向力，计算摩擦系数和磨损率。该预测方法成本低、效率高、能够探究复合材料在摩擦过程中的损耗机理，并为复合材料的制备及实际应用提供理论指导。
The invention discloses a method for predicting the friction properties of composite materials based on molecular dynamics. Simulate the molecular model and impose periodic boundary conditions; obtain the force field parameters of the model; use the force field parameters to perform geometric optimization, annealing relaxation and shear simulation of the model, and record the atomic motion trajectories of the model during the shear simulation process; The motion trajectory, based on the secondary development of the Material Studio software, counts the average tangential force and average normal force of the composite material during the sliding process, and calculates the friction coefficient and wear rate. The prediction method has low cost and high efficiency, can explore the loss mechanism of composite materials in the friction process, and provide theoretical guidance for the preparation and practical application of composite materials.
Description
Technical field
The present invention relates to computer molecular simulateo fields, in particular to a kind of answering based on molecular dynamics
Condensation material frictional behaviour prediction technique.
Background technique
At present, the method for studying composite material frictional behaviour mainly has testing method and Finite Element Method.
Wherein, testing method specific steps are as follows: composite material test piece is prepared by related equipment, has been prepared multiple
It needs further to be surface-treated it after condensation material, such as: polishing, polishing, this is to eliminate in surface of test piece
Influence of the impurity to composite material frictional behaviour.Then test specimen is placed on frictional testing machine and generates relative motion, rubbed
Testing machine can be roughly divided into disk-disk, disk-plane and plate-plate three types, survey in testing machine operation process
Measure the coefficient of friction and wear rate of test specimen.The major defect of this method is: test overall plan is complex, to preparing test specimen
Instrument and frictional testing machine it is more demanding, need to expend a large amount of man power and material, at high cost, low efficiency.In addition, this method
Also very strict to experimental condition, the frictional behaviour that test specimen is obtained under different tests environment may have biggish difference.
The specific steps of Finite Element Method are as follows: the mechanics parameter of composite material is obtained by test and establishes composite wood
The finite element model of material makes to generate friction effect between composite material and matrix, to calculate the frictional behaviour of its composite material.
The major defect of this method is: can not in depth study the loss mechanism of composite material friction process, can not be composite material
Preparation and practical application provide theoretical direction.
Summary of the invention
The composite material frictional behaviour prediction technique based on molecular dynamics that the main purpose of the present invention is to provide a kind of,
To solve, composite material Study on Friction Properties method higher cost in the prior art, efficiency is lower, can not probe into composite material
The problem of loss mechanism in friction process.
To achieve the goals above, the composite material frictional behaviour prediction based on molecular dynamics that the present invention provides a kind of
Method, method includes the following steps:
According to the atomic configuration and arrangement mode of composite material, composite material is established using Material Studio software
Molecular model；
Using the molecular model of composite material as middle layer, one layer of iron nanometer is added respectively in the two sides up and down of composite material
Stick and one layer of iron-based bottom, building shearing emulation molecular model, and applied on three directions of x, y, z of shearing emulation molecular model
Add periodic boundary condition；
To interatomic key interactions all in shearing emulation molecular model, bond angle interaction, dihedral angle phase interaction
It is solved with the parameter of the interaction of, non-dihedral angle, Van der Waals interaction and Coulomb interactions, obtains the shearing
Emulate the force field parameter in molecular model；
Geometry optimization is carried out to shearing emulation molecular model using force field parameter, the model in modeling process is eliminated and generates
Atom overlapping phenomenon；
Annealing relaxation is carried out to the shearing emulation molecular model after geometry optimization using force field parameter, is eliminated in the model
Residual stress reaches minimum energy point；
Shearing simulation is carried out to the shearing emulation molecular model after annealing relaxation using force field parameter, makes iron nanometer rods and multiple
Relative motion is generated between condensation material, to generate friction effect, records atomic motion of model during shearing simulation
Track；
Composite wood is counted based on the secondary development of Material Studio software according to the atomic motion track of the model
Expect tangential force and normal force suffered in slipping, and calculates the coefficient of friction and mill of composite material according to correlation formula
Loss rate.
Further, it is counted compound according to atomic motion track based on the secondary development of Material Studio software
Material tangential force and normal force suffered in slipping, comprising:
All atomic motion tracks of the shearing emulation molecular model recorded in slipping are collected, it will be described multiple
The atomic motion track of condensation material hides the atomic motion track of the iron nanometer rods and the iron-based bottom as research object；
The stress size for successively calculating all atoms in the composite material under each frame and direction are until sliding knot
The calculated result of each frame is carried out cartesian coordinate resolution of vectors, by power suffered by each atom along glide direction by beam
It is decomposed with normal direction perpendicular to glide direction；
According to vector superposed principle, decomposition is obtained folding along glide direction and normal direction perpendicular to the power of glide direction
Add, respectively as composite material tangential force and normal force suffered under present frame, and result is taken into average work to totalframes
For composite material in slipping suffered average shear force and average normal force.
Further, the coefficient of friction and wear rate of composite material are calculated according to correlation formula, comprising:
According to composite material in slipping suffered average shear force and average normal force, according to following formula point
Not Ji Suan composite material coefficient of friction and wear rate:
Wherein, μ is the coefficient of friction of composite material；W is the wear rate of composite material；FsAnd FNRespectively composite material exists
The average shear force being subject in slipping and average normal force；NAAnd NTRespectively composite material terminates in slipping process
The total atom number of matrices of composite material and the total atom number of the composite material are detached from due to abrasion later.Further, right
All interatomic key interactions, bond angle interaction, dihedral angle interaction, non-dihedral angle in shearing emulation molecular model
The parameter of interaction, Van der Waals interaction and Coulomb interactions is solved, and shearing emulation molecular model is obtained
Force field parameter, comprising:
The force field parameter measured is directly obtained from experimental result, LJ gesture is passed through for unmeasured force field parameter
Hybrid algorithm solves；Integration parameters come describe interatomic key interaction in shearing emulation molecular model, bond angle interaction,
Dihedral angle interaction, the interaction of non-dihedral angle, Van der Waals interaction and Coulomb interactions.
Further, geometry optimization is carried out to shearing emulation molecular model, eliminates what the model in modeling process generated
Atom overlapping phenomenon, comprising:
Geometry optimization is carried out to shearing emulation molecular model using above-mentioned force field parameter, parameter setting is as follows: selecting
Geometry Optimization function in Forcite module；Shearing emulation molecular model is carried out using Smart algorithm
Geometry optimization；Energy, power, the convergence precision of displacement are respectively 1.0e-4kcal/mol、
The column Summation method selects PPPM；Truncation radius isWhen shearing emulation molecular model is within adjacent time step
Terminate iterative process when meeting convergence precision, the shearing after obtaining geometry optimization emulates molecular model.
Further, annealing relaxation is carried out to the shearing emulation molecular model after geometry optimization, eliminated in the model
Residual stress, reach minimum energy point, comprising:
Annealing relaxation, parameter setting are carried out to the shearing emulation molecular model after geometry optimization using above-mentioned force field parameter
It is as follows: to select the Anneal function in Forcite module；5 anneal cycles processes are set；Assemblage selects NVT；In each annealing
Temperature rises to 500K from 300K in cyclic process；Temperature control method selects no é thermostat；Time step is 1fs；It carries out in total
The annealing relaxation process of 500ps；After relaxation has been run, the smallest molecular configuration of energy is filtered out as the first of shearing simulation
Beginning configuration.
Further, shearing simulation is carried out to the shearing emulation molecular model after annealing relaxation using force field parameter, makes iron
Relative motion is generated between nanometer rods and composite material, to generate friction effect, comprising:
Shearing simulation, parameter setting are carried out to the shearing emulation molecular model after annealing relaxation using above-mentioned force field parameter
It is as follows: to select the confined shear function in Forcite module；It fixes iron-based bottom and tangential speed is applied to iron nanometer rods
Degree, makes to generate relative motion between iron nanometer rods and composite material；The tangential velocity of iron nanometer rods isAssemblage is selected
NVT；Time step is 1fs；The shear history of 600ps is carried out in total.
It applies the technical scheme of the present invention, establishes molecule modeling, selection properly by carrying out to the composite material studied
Force field parameter, carry out sliding shearing simulation, study the frictional property of composite material by the method for molecular dynamics
Energy.Method of the invention is lower, more efficient compared to existing testing method cost；Compared to existing finite element mould
Quasi- method can probe into loss mechanism of the composite material in friction process in more detail, be preferably the preparation of composite material
And practical application provides theoretical direction.
Detailed description of the invention
The accompanying drawings constituting a part of this application is used to provide further understanding of the present invention, and of the invention shows
Examples and descriptions thereof are used to explain the present invention for meaning property, does not constitute improper limitations of the present invention.In the accompanying drawings:
Fig. 1 is the flow chart of the frictional behaviour prediction technique of the embodiment of the present invention.
Fig. 2 is phosphorus alkene/composite polyethylene material shearing emulation molecular model schematic diagram of the embodiment of the present invention.
Fig. 3 is that Material Studio software secondary development is based in the frictional behaviour prediction technique of the embodiment of the present invention
Atomic force calculation flow chart.
Fig. 4 is phosphorus alkene/composite polyethylene material coefficient of friction that different quality content is measured using method of the invention
With wear rate figure.
Fig. 5 is phosphorus alkene/composite polyethylene material coefficient of friction that differentiated friction angle is measured using method of the invention
With wear rate figure.
Specific embodiment
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.It should be noted that not rushing
In the case where prominent, the feature in embodiment and embodiment in the present invention be can be combined with each other.
A kind of phosphorus alkene based on molecular dynamics/composite polyethylene material frictional behaviour prediction side of the embodiment of the present invention
Method, flow chart as shown in Figure 1, the prediction technique the following steps are included:
Step S101: building phosphorus alkene/composite polyethylene material molecular model
Utilize Material Studio software building unit phosphorus alkene model, geometric parameter are as follows: unit phosphorus alkene is by six phosphorus
Alkene atom composition, there are three atoms respectively for upper layer and lower layer；Two interatomic bond distances of lower layer areUpper layer atom and lower layer
Interatomic bond distance isThe bond angle of three phosphorus alkene atoms of lower layer is 98.21 °；Between two atoms of upper layer atom and lower layer
Bond angle be 97.64 °；
4 × 4 × 1 super cell's phosphorus alkene is established according to the geometric parameter of phosphorus alkene unit, and adds hydrogen in the edge of phosphorus alkene
Atom eliminates unsaturation boundary effect；One is established laterNegative crystal born of the same parents, established phosphorus alkene place
In the middle of negative crystal born of the same parents, Amorphous Cells module is selected, allows polyethylene to be randomly dispersed in the structure cell, makes its density
Reach 0.7g/cm3, obtain phosphorus alkene/polyethylene non-type cell model；
Step S102: building phosphorus alkene/composite polyethylene material shearing emulates molecular model
Iron nanometer rods and iron-based bottom are added respectively in the two sides up and down for the non-type cell model that step S101 is established, and iron is received
Rice stick and the geometric parameter at iron-based bottom are respectivelyWithMolecule mould is emulated in the shearing
Apply periodic boundary condition on three directions of x, y, z of type.In order to avoid generating phase interaction between iron nanometer rods and iron-based bottom
With adding a layer height again in the upper surface of iron nanometer rods isVacuum layer, building shearing emulation molecular model, such as Fig. 2 institute
Show；
Step S103: the force field parameter in phosphorus alkene/composite polyethylene material shearing emulation molecular model is obtained
In the shearing emulation molecular model that step S102 is established, the force field parameter in the COMPASS field of force is selected to describe
Interatomic key interaction, bond angle interaction, dihedral angle interaction, the interaction of non-dihedral angle, Van der Waals in model
Interaction and Coulomb interactions；The field of force COMPASS have can by organic and inorganic molecule system integration ability,
Force field parameter is incorporated into Material Studio software；
Step S104: geometry optimization is carried out to phosphorus alkene/composite polyethylene material shearing emulation molecular model
Geometry optimization is carried out to phosphorus alkene/composite polyethylene material shearing emulation molecular model using the field of force COMPASS, is disappeared
Except the atom overlapping phenomenon that the model generates in modeling process, parameter setting is as follows: selecting in Forcite module
Geometry Optimization function；Model geometric is optimized using Smart algorithm；Energy, power, the convergence essence of displacement
Degree is respectively 1.0e-4kcal/mol、The column Summation method selects PPPM；Truncation
Radius is Terminate iterative process when shearing emulation molecular model meets convergence precision within adjacent time step, obtains
Shearing after to geometry optimization emulates molecular model；
Step S105: annealing relaxation is carried out to the shearing emulation molecular model after geometry optimization
Shearing emulation molecular model after the geometry optimization obtained using the field of force COMPASS to step S104 is carried out annealing and speeded
The residual stress in the model is eliminated in Henan, reaches minimum energy point, and parameter setting is as follows: being selected in Forcite module
Anneal function；5 anneal cycles processes are set；Assemblage selects NVT；Temperature is from 300K during each anneal cycles
It is raised to 500K；Temperature control method selects no é thermostat；Time step is 1fs；The annealing relaxation process of 500ps is carried out in total；When
After annealing relaxation has been run, initial configuration of the smallest molecular configuration of energy as shearing simulation is filtered out；
Step S106: shearing simulation is carried out to the shearing emulation molecular model filtered out after annealing relaxation
Shearing simulation is carried out to the shearing emulation molecular model filtered out in step S105 using the field of force COMPASS, makes iron
Relative motion is generated between nanometer rods and composite material, to generate friction effect, parameter setting is as follows: selecting Forcite
Confined shear function in module；Fixed iron-based bottom and tangential velocity is applied to iron nanometer rods, make iron nanometer rods with
Relative motion is generated between phosphorus alkene/polyethylene；The tangential velocity of iron nanometer rods isAssemblage selects NVT；Time step
For 1fs；The shear history of 600ps is carried out in total；Tangential force and normal force that iron nanometer rods are subject in shear history are calculated, and
And record atomic motion track of the phosphorus alkene/polyethylene in simulation process；
Step S107: according to obtained atomic motion track, based on Material Studio software to the two of atomic force
Secondary exploitation counts composite material tangential force and normal force suffered in slipping
All atomic motion tracks of the collection step S106 recorded in slipping；By the atomic motion of composite material
Track hides the atomic motion track of iron nanometer rods and iron-based bottom as research object；It successively calculates described multiple under each frame
The stress size of all atoms and direction in condensation material are until sliding terminates；The calculated result of each frame is subjected to Descartes's seat
Resolution of vectors is marked, power suffered by each atom is decomposed along glide direction and normal direction perpendicular to glide direction, and protects
There are in newly-established matrix；According to vector superposed principle, the power of above-mentioned decomposition is overlapped and is being worked as composite material
Suffered tangential force and normal force under previous frame；Take average conduct composite material suffered in slipping totalframes result
The average shear force arrived and average normal force；According to correlation formula calculate phosphorus alkene/composite polyethylene material coefficient of friction and
Wear rate.It is as shown in Figure 3 based on detailed process of the Material Studio software to the secondary development of atomic force.Friction system
Several and wear rate calculation formula is as follows:
Wherein, μ is the coefficient of friction of composite material；W is the wear rate of composite material；FsAnd FNRespectively phosphorus alkene/polyethylene
The average shear force and average normal force that composite material is subject in shearing simulation process；NAAnd NTRespectively phosphorus alkene/polyethylene is multiple
The total atom number of matrices of composite material is detached from due to abrasion after slipping terminates for condensation material and the composite material exists
Total atom number when modeling.
As shown in figure 4, calculating different quality content by the content for changing phosphorus alkene in phosphorus alkene/composite polyethylene material
Phosphorus alkene/composite polyethylene material coefficient of friction and wear rate.The results show that phosphorus alkene/composite polyethylene material coefficient of friction
With wear rate with the substantially linear downward trend of rising of phosphorus alkene content, and when phosphorus alkene content is 20wt.%, rub
It wipes coefficient and wear rate is respectively 0.64 and 26.1%.
As shown in figure 5, the phosphorus alkene/polyethylene for calculating differentiated friction angle is multiple by the frictional direction for changing iron nanometer rods
The coefficient of friction and wear rate of condensation material.The results show that phosphorus alkene/composite polyethylene material frictional behaviour shows each of height
Item is anisotropic.Its most excellent frictional behaviour is the zigzag direction of phosphorus alkene, optimal to distinguish with worst coefficient of friction and wear rate
Difference 18.2% and 28.4%.
The foregoing is only a preferred embodiment of the present invention, is not intended to restrict the invention, for the skill of this field
For art personnel, the invention may be variously modified and varied.All within the spirits and principles of the present invention, made any to repair
Change, equivalent replacement, improvement etc., should all be included in the protection scope of the present invention.
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| CN112951335A (en) * | 2021-02-03 | 2021-06-11 | 南京航空航天大学 | Molecular dynamics simulation method for friction interface characteristics of ultrasonic motor |
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| CN111950167A (en) * | 2020-08-28 | 2020-11-17 | 福州大学 | A kind of polylactic acid composite material model construction and performance prediction method |
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| CN112863608A (en) * | 2021-01-19 | 2021-05-28 | 西北工业大学 | Method for predicting interface friction coefficient based on homojunction moire size |
| CN112951335A (en) * | 2021-02-03 | 2021-06-11 | 南京航空航天大学 | Molecular dynamics simulation method for friction interface characteristics of ultrasonic motor |
| CN113223624A (en) * | 2021-02-05 | 2021-08-06 | 中南大学 | Cross-scale simulation method for predicting microstructure evolution in colloid shearing motion process |
| CN113506597A (en) * | 2021-07-09 | 2021-10-15 | 福州大学 | An analytical method for the adsorption performance of organic friction reducers based on molecular dynamics |
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