CN112102888B - Polymer matrix composite screening method and system - Google Patents
Polymer matrix composite screening method and system Download PDFInfo
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- 238000000034 method Methods 0.000 title claims abstract description 79
- 239000011160 polymer matrix composite Substances 0.000 title claims abstract description 62
- 229920013657 polymer matrix composite Polymers 0.000 title claims abstract description 61
- 238000012216 screening Methods 0.000 title claims abstract description 39
- 238000004088 simulation Methods 0.000 claims abstract description 73
- 239000000835 fiber Substances 0.000 claims abstract description 64
- 230000008569 process Effects 0.000 claims abstract description 54
- 239000002114 nanocomposite Substances 0.000 claims abstract description 37
- 239000000463 material Substances 0.000 claims abstract description 32
- 238000012545 processing Methods 0.000 claims abstract description 25
- 238000000605 extraction Methods 0.000 claims abstract description 21
- 238000005457 optimization Methods 0.000 claims abstract description 14
- 229920000642 polymer Polymers 0.000 claims description 48
- 238000001179 sorption measurement Methods 0.000 claims description 32
- 230000008859 change Effects 0.000 claims description 31
- 229910052739 hydrogen Inorganic materials 0.000 claims description 27
- 239000001257 hydrogen Substances 0.000 claims description 27
- 230000002787 reinforcement Effects 0.000 claims description 16
- 238000005381 potential energy Methods 0.000 claims description 15
- 230000003014 reinforcing effect Effects 0.000 claims description 14
- 238000010008 shearing Methods 0.000 claims description 14
- 230000003993 interaction Effects 0.000 claims description 10
- 238000004510 Lennard-Jones potential Methods 0.000 claims description 8
- 238000010792 warming Methods 0.000 claims description 6
- 238000010586 diagram Methods 0.000 claims description 5
- 238000010276 construction Methods 0.000 claims description 4
- 238000010438 heat treatment Methods 0.000 claims description 4
- 238000012681 fiber drawing Methods 0.000 claims description 3
- 238000003860 storage Methods 0.000 claims description 3
- 238000011160 research Methods 0.000 abstract description 3
- 239000002131 composite material Substances 0.000 description 10
- 229920006231 aramid fiber Polymers 0.000 description 5
- 239000003822 epoxy resin Substances 0.000 description 4
- 239000011159 matrix material Substances 0.000 description 4
- 229920000647 polyepoxide Polymers 0.000 description 4
- 238000006243 chemical reaction Methods 0.000 description 3
- 230000000694 effects Effects 0.000 description 3
- IISBACLAFKSPIT-UHFFFAOYSA-N bisphenol A Chemical compound C=1C=C(O)C=CC=1C(C)(C)C1=CC=C(O)C=C1 IISBACLAFKSPIT-UHFFFAOYSA-N 0.000 description 2
- 125000003178 carboxy group Chemical group [H]OC(*)=O 0.000 description 2
- 238000004132 cross linking Methods 0.000 description 2
- QGBSISYHAICWAH-UHFFFAOYSA-N dicyandiamide Chemical group NC(N)=NC#N QGBSISYHAICWAH-UHFFFAOYSA-N 0.000 description 2
- 238000006073 displacement reaction Methods 0.000 description 2
- 230000000737 periodic effect Effects 0.000 description 2
- 238000012360 testing method Methods 0.000 description 2
- 230000000007 visual effect Effects 0.000 description 2
- LCFVJGUPQDGYKZ-UHFFFAOYSA-N Bisphenol A diglycidyl ether Chemical compound C=1C=C(OCC2OC2)C=CC=1C(C)(C)C(C=C1)=CC=C1OCC1CO1 LCFVJGUPQDGYKZ-UHFFFAOYSA-N 0.000 description 1
- 230000005540 biological transmission Effects 0.000 description 1
- 239000003795 chemical substances by application Substances 0.000 description 1
- 239000013078 crystal Substances 0.000 description 1
- 230000007547 defect Effects 0.000 description 1
- GYZLOYUZLJXAJU-UHFFFAOYSA-N diglycidyl ether Chemical compound C1OC1COCC1CO1 GYZLOYUZLJXAJU-UHFFFAOYSA-N 0.000 description 1
- 125000000524 functional group Chemical group 0.000 description 1
- 125000002887 hydroxy group Chemical group [H]O* 0.000 description 1
- 230000006872 improvement Effects 0.000 description 1
- 230000008018 melting Effects 0.000 description 1
- 238000002844 melting Methods 0.000 description 1
- 238000004377 microelectronic Methods 0.000 description 1
- 230000000750 progressive effect Effects 0.000 description 1
- 239000012783 reinforcing fiber Substances 0.000 description 1
- 230000000630 rising effect Effects 0.000 description 1
- 238000007711 solidification Methods 0.000 description 1
- 230000008023 solidification Effects 0.000 description 1
- 238000010998 test method Methods 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
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F30/00—Computer-aided design [CAD]
- G06F30/20—Design optimisation, verification or simulation
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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
- G16C20/10—Analysis or design of chemical reactions, syntheses or processes
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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
- G16C60/00—Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
-
- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F2111/00—Details relating to CAD techniques
- G06F2111/04—Constraint-based CAD
-
- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F2113/00—Details relating to the application field
- G06F2113/26—Composites
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- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F2119/00—Details relating to the type or aim of the analysis or the optimisation
- G06F2119/08—Thermal analysis or thermal optimisation
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- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F2119/00—Details relating to the type or aim of the analysis or the optimisation
- G06F2119/14—Force analysis or force optimisation, e.g. static or dynamic forces
-
- Y—GENERAL TAGGING OF NEW TECHNOLOGICAL DEVELOPMENTS; GENERAL TAGGING OF CROSS-SECTIONAL TECHNOLOGIES SPANNING OVER SEVERAL SECTIONS OF THE IPC; TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
- Y02—TECHNOLOGIES OR APPLICATIONS FOR MITIGATION OR ADAPTATION AGAINST CLIMATE CHANGE
- Y02T—CLIMATE CHANGE MITIGATION TECHNOLOGIES RELATED TO TRANSPORTATION
- Y02T90/00—Enabling technologies or technologies with a potential or indirect contribution to GHG emissions mitigation
Abstract
The invention provides a method and a system for screening a polymer matrix composite, wherein the method comprises the following steps: constructing a nano composite material layered model by using molecular dynamics simulation software; carrying out structural optimization on the nanocomposite layered model by using molecular dynamics simulation software to obtain a balance model; performing fiber extraction simulation on the balance model to obtain a simulation result; performing data processing on the simulation result based on drawing software Origin to obtain interface performance corresponding to the ith polymer matrix composite; and screening the polymer matrix composite material corresponding to the optimal interface performance from the interface performances corresponding to the N polymer matrix composite materials. The invention can rapidly screen the polymer matrix composite material corresponding to the optimal interface performance of the polymer matrix composite material under different systems, and avoids human errors and experimental cost caused by the research process of the interface performance.
Description
Technical Field
The invention relates to the technical field of material screening, in particular to a method and a system for screening a polymer matrix composite material.
Background
The Polymer Matrix Composite (PMC) has the characteristics of high specific strength, high specific modulus, excellent fatigue resistance and the like, and the structural performance of the polymer matrix composite has the flexibility through different process designs and fiber phase selection, so that the polymer matrix composite can meet various industries of increasingly complex and multifunctional equipment such as microelectronics, aerospace, automobiles and the like. However, in the application process of the polymer matrix composite, the interface formed by the reinforcing fiber and the matrix is easy to debond due to stress concentration and crack defect, the load transmission capacity is drastically reduced, and the improvement of the whole construction safety performance is limited. Therefore, the research on the interfacial properties of the polymer matrix composite material is of great significance.
The interface bonding strength is an important index for evaluating interface performance, and a common method for evaluating interface bonding strength mainly comprises a micro-debonding test method. The method has the advantages that the micro-adhesion force of the composite material can be accurately given, the polymer is absorbed onto the fiber monofilament, the fiber monofilament is placed on a single-fiber electronic strength tester after solidification, and the micro-debonding test is carried out to obtain the interface shearing performance.
Disclosure of Invention
Based on the above, the invention aims to provide a method and a system for screening polymer-based composite materials, so as to improve the accuracy and the rapidity of screening.
To achieve the above object, the present invention provides a method for screening a polymer matrix composite, the method comprising:
step S1: constructing a nano composite material layered model by using molecular dynamics simulation software;
step S2: carrying out structural optimization on the nanocomposite layered model by using molecular dynamics simulation software to obtain a balance model;
step S3: performing fiber extraction simulation on the balance model to obtain a simulation result;
step S4: performing data processing on the simulation result based on drawing software Origin to obtain interface performance corresponding to the ith polymer matrix composite;
step S5: judging whether i is greater than or equal to N; if i is greater than or equal to N, then execute "step S6"; if i is less than N, let i=i+1, return to "step S1"; wherein N is a positive integer greater than 1;
step S6: and screening the polymer matrix composite material corresponding to the optimal interface performance from the interface performances corresponding to the N polymer matrix composite materials.
Optionally, the constructing a nanocomposite layered model by using molecular dynamics simulation software specifically includes:
step S11: constructing a polymer model and a reinforcing phase model by using molecular dynamics simulation software, wherein the sizes of the polymer model and the reinforcing phase model are the same;
step S12: respectively initializing the polymer model and the reinforcement phase model;
step S13: and constructing a nanocomposite layered model according to the polymer model and the reinforcement phase model after the initialization treatment.
Optionally, the method for optimizing the structure of the nanocomposite layered model by using molecular dynamics simulation software to obtain a balance model specifically includes:
step S21: characterizing the interaction force among atoms by adopting a Lennard-Jones potential function, setting the temperature and time step of the nanocomposite layered model, and performing energy minimization simulation to obtain an initial model;
step S22: and carrying out temperature rising dynamic relaxation on the initial model to obtain the balance model.
Optionally, performing fiber extraction simulation on the balance model to obtain a simulation result, which specifically includes:
step S31: maintaining the balance state of the balance model at normal temperature and normal pressure;
step S32: constraint is applied to the polymer at the top of the balance model in a balance state, an interface failure environment is constructed, the balance model is automatically stored when the fiber is pulled out for a set step length, and the adsorption energy of the interface and the number of interface hydrogen bonds are counted until the interface is completely separated;
step S33: reading potential energy variation in an interface failure environment, and calculating according to the potential energy variation in the interface failure process to obtain interface shearing performance;
step S34: the simulation result is stored in an std file; the simulation result comprises interface adsorption energy, interface hydrogen bond number and interface shearing performance.
Optionally, the data processing is performed on the simulation result based on the drawing software Origin to obtain the interface performance corresponding to the ith polymer matrix composite, which specifically includes:
step S41: drawing a graph on the simulation result based on drawing software Origin to obtain a change graph of interfacial adsorption energy, a hydrogen bond change trend graph and a visualized fiber pulling process in the fiber debonding process;
step S42: determining an interface failure process according to the change diagram of the interfacial adsorption energy in the fiber debonding process, the hydrogen bond change trend diagram and the visualized fiber pulling process;
step S43: and determining the interface performance corresponding to the ith polymer matrix composite according to the interface shear performance ISS based on the interface failure process.
The present invention also provides a polymer matrix composite screening system, the system comprising:
the model construction module is used for constructing a nanocomposite layered model by using molecular dynamics simulation software;
the optimization module is used for carrying out structural optimization on the nanocomposite layered model by utilizing molecular dynamics simulation software to obtain a balance model;
the simulation module is used for performing fiber extraction simulation on the balance model to obtain a simulation result;
the data processing module is used for carrying out data processing on the simulation result based on the drawing software Origin to obtain the interface performance corresponding to the ith polymer matrix composite;
the judging module is used for judging whether i is greater than or equal to N; if i is greater than or equal to N, then execute a "screening module"; if i is less than N, let i=i+1, return to "model building block"; wherein N is a positive integer greater than 1;
and the screening module is used for screening the polymer matrix composite material corresponding to the optimal interface performance from the interface performances corresponding to the N polymer matrix composite materials.
Optionally, the model building module specifically includes:
a first model building unit for building a polymer model and a reinforcement phase model using molecular dynamics simulation software, the polymer model and the reinforcement phase model having the same size;
an initialization processing unit, configured to perform initialization processing on the polymer model and the reinforcement phase model respectively;
and the second model building unit is used for building a nano composite material layered model according to the polymer model and the reinforcing phase model after the initialization processing.
Optionally, the optimizing module specifically includes:
the setting unit is used for representing the interaction force among atoms by adopting a Lennard-Jones potential function, setting the temperature and time step of the nanocomposite layered model, and performing energy minimization simulation to obtain an initial model;
and the warming dynamics relaxation unit is used for conducting warming dynamics relaxation on the initial model to obtain the balance model.
Optionally, the simulation module specifically includes:
a holding unit for holding the balance state of the balance model at normal temperature and normal pressure;
the application constraint unit is used for applying constraint to the polymer at the top of the balance model in the balance state, constructing an interface failure environment, automatically storing the balance model when the fiber is pulled out for a set step length, and counting the adsorption energy of the interface and the number of hydrogen bonds of the interface until the interface is completely separated;
the calculating unit is used for reading the potential energy variation in the interface failure environment and calculating the interface shearing performance according to the potential energy variation in the interface failure process;
the storage output unit is used for storing the simulation result in the std file; the simulation result comprises interface adsorption energy, interface hydrogen bond number and interface shearing performance.
Optionally, the data processing module specifically includes:
the graphic drawing unit is used for carrying out graphic drawing on the simulation result based on drawing software Origin to obtain a change chart of interfacial adsorption energy, a hydrogen bond change trend chart and a visualized fiber drawing process in the fiber debonding process;
the interface failure process determining unit is used for determining an interface failure process according to the change graph of the interface adsorption energy in the fiber debonding process, the hydrogen bond change trend graph and the visualized fiber pulling process;
and the interface performance determining unit is used for determining the interface performance corresponding to the ith polymer matrix composite according to the interface shear performance ISS based on the interface failure process.
According to the specific embodiment provided by the invention, the invention discloses the following technical effects:
the invention provides a method and a system for screening a polymer matrix composite, wherein the method comprises the following steps: constructing a nano composite material layered model by using molecular dynamics simulation software; carrying out structural optimization on the nanocomposite layered model by using molecular dynamics simulation software to obtain a balance model; performing fiber extraction simulation on the balance model to obtain a simulation result; performing data processing on the simulation result based on drawing software Origin to obtain interface performance corresponding to the ith polymer matrix composite; and screening the polymer matrix composite material corresponding to the optimal interface performance from the interface performances corresponding to the N polymer matrix composite materials. The invention can rapidly screen the polymer matrix composite material corresponding to the optimal interface performance of the polymer matrix composite material under different systems, and avoids human errors and experimental cost caused by the research process of the interface performance.
Drawings
In order to more clearly illustrate the embodiments of the present invention or the technical solutions of the prior art, the drawings that are needed in the embodiments will be briefly described below, it being obvious that the drawings in the following description are only some embodiments of the present invention, and that other drawings may be obtained according to these drawings without inventive effort for a person skilled in the art.
FIG. 1 is a flow chart of a method for screening a polymer matrix composite according to an embodiment of the present invention;
FIG. 2 is a schematic drawing showing the drawing of a polymer matrix composite layered model fiber according to an embodiment of the present invention;
FIG. 3 is a visual image of a polymer matrix composite during fiber removal in accordance with an embodiment of the present invention;
FIG. 4 is a graph showing the change trend of interfacial adsorption energy during the process of pulling out fibers according to an embodiment of the present invention;
FIG. 5 is a graph showing the trend of interfacial hydrogen bonding change in the process of pulling out fibers according to an embodiment of the present invention;
FIG. 6 is a simulation output result interface according to an embodiment of the present invention;
FIG. 7 is a block diagram of a polymer matrix composite screening system according to an embodiment of the present invention.
Detailed Description
The following description of the embodiments of the present invention will be made clearly and completely with reference to the accompanying drawings, in which it is apparent that the embodiments described are only some embodiments of the present invention, but not all embodiments. All other embodiments, which can be made by those skilled in the art based on the embodiments of the invention without making any inventive effort, are intended to be within the scope of the invention.
The invention aims to provide a method and a system for screening a polymer-based composite material, so as to improve the accuracy and the rapidity of screening.
In order that the above-recited objects, features and advantages of the present invention will become more readily apparent, a more particular description of the invention will be rendered by reference to the appended drawings and appended detailed description.
As shown in fig. 1, the present invention provides a method for screening a polymer-based composite material, the method comprising:
step S1: constructing a nano composite material layered model by using molecular dynamics simulation software;
step S2: carrying out structural optimization on the nanocomposite layered model by using molecular dynamics simulation software to obtain a balance model;
step S3: performing fiber extraction simulation on the balance model to obtain a simulation result;
step S4: performing data processing on the simulation result based on drawing software Origin to obtain interface performance corresponding to the ith polymer matrix composite;
step S5: judging whether i is greater than or equal to N; if i is greater than or equal to N, then execute "step S6"; if i is less than N, let i=i+1, return to "step S1"; wherein N is a positive integer greater than 1;
step S6: and screening the polymer matrix composite material corresponding to the optimal interface performance from the interface performances corresponding to the N polymer matrix composite materials.
The steps are discussed in detail below:
step S1: constructing a nanocomposite layered model by using molecular dynamics simulation software, which specifically comprises the following steps:
step S11: and constructing a polymer model and a reinforcing phase model by using molecular dynamics simulation software, wherein the polymer model and the reinforcing phase model are the same in size.
If the polymer model and/or the reinforcement phase model is of crystalline structure, it is directly imported through a crystal structure database or constructed according to the atomic coordinates of XRD testing. If the polymer model and/or the reinforcement phase model is Amorphous, then the corresponding density, molecular chain length, are specified and built using an Amorphos cell module.
Step S12: and respectively initializing the polymer model and the enhancement phase model.
Step S13: and constructing a nanocomposite layered model according to the polymer model and the reinforcement phase model after the initialization treatment. Specifically, the polymer model and the reinforcing phase model are respectively set to be a first layer and a second layer, and a Build layers tool is used for constructing a nanocomposite layered model.
Step S2: and (3) carrying out structural optimization on the nanocomposite layered model by using molecular dynamics simulation software to obtain a balance model, wherein the method specifically comprises the following steps of:
step S21: and characterizing the interaction force among atoms by adopting a Lennard-Jones potential function, setting the temperature and time step of the nanocomposite layered model, and performing energy minimization simulation to obtain an initial model.
The interaction force between atoms is characterized by adopting a Lennard-Jones potential function, and the specific formula is as follows:
wherein V is 0 Indicating the strength of the interaction, r 0 The size of atoms is represented by V (r) and the interaction force between atoms is represented by r and the atomic distance is represented by r.
Step S22: heating dynamic relaxation is carried out on the initial model, and the balance model is obtained; specifically, heating the initial model from 300K to the melting temperature of the polymer under one atmosphere, and performing equilibrium relaxation for a few nanoseconds to ensure that the initial model system reaches energy balance and density convergence to obtain an equilibrium model.
Step S3: performing fiber extraction simulation on the balance model to obtain a simulation result, wherein the simulation result comprises the following steps of:
step S31: maintaining the balance state of the balance model at normal temperature and normal pressure;
step S32: and (3) applying constraint to the polymer at the top of the balance model in the balance state, constructing an interface failure environment, automatically storing the balance model when the fiber is pulled out and setting the step length, and counting the adsorption energy of the interface and the number of interface hydrogen bonds until the interface is completely separated. The restraint applied to the polymer at the top of the equilibrium model in equilibrium avoids displacement at the same time as the reinforcement, and therefore the variable pull-out distance D and pull-out Step size need to be set.
The specific formula for calculating the interfacial adsorption energy is as follows:
E＝E matrix +E fiber -E com ；
wherein E represents interfacial adsorption energy, E matrix 、E fiber And E is com Respectively represent potential energy of the matrix, the fibers and the composite material.
Step S33: and reading the potential energy variation in the interface failure environment, and calculating according to the potential energy variation in the interface failure process to obtain the interface shearing performance ISS.
The specific formula for calculating the interface shear performance is as follows:
where τ represents interfacial shear properties, Δe represents the change in adsorption energy (one interface) during fiber extraction, L represents the length of the fiber in the parallel extraction direction, and D represents the length of the fiber in the perpendicular extraction direction.
Step S34: the simulation result is stored in an std file; the simulation result comprises interface adsorption energy, interface hydrogen bond number and interface shearing property ISS; the step size was set to 0.15nm in this example.
Setting boundary conditions, force field parameters and fiber pulling step length, and specifically comprising the following steps: adopting a condensed phase optimized molecular potential force field to obtain the force field parameters; setting the fiber pulling-out direction as a free boundary, and setting other directions as periodic boundary conditions; the fiber extraction step was set to 0.2nm. Molecular potential force fields are used to describe the potential energy of a polymer and fiber system.
Step S4: performing data processing on the simulation result based on drawing software Origin to obtain interface performance corresponding to the ith polymer matrix composite, wherein the method specifically comprises the following steps:
step S41: and carrying out graphic drawing on the simulation result based on drawing software Origin to obtain a change chart of interfacial adsorption energy, a hydrogen bond change trend chart and a visualized fiber pulling-out process in the fiber debonding process.
Step S42: and determining an interface failure process according to the change graph of the interfacial adsorption energy in the fiber debonding process, the hydrogen bond change trend graph and the visualized fiber pulling process.
Step S43: and determining the interface performance corresponding to the ith polymer matrix composite according to the interface shear performance ISS based on the interface failure process.
As shown in fig. 7, the present invention also provides a polymer matrix composite screening system, the system comprising:
the model construction module 1 is used for constructing a nanocomposite layered model by using molecular dynamics simulation software.
And the optimization module 2 is used for carrying out structural optimization on the nanocomposite layered model by utilizing molecular dynamics simulation software to obtain a balance model.
And the simulation module 3 is used for performing fiber extraction simulation on the balance model to obtain a simulation result.
And the data processing module 4 is used for carrying out data processing on the simulation result based on the drawing software Origin to obtain the interface performance corresponding to the ith polymer matrix composite.
A judging module 5, configured to judge whether i is greater than or equal to N; if i is greater than or equal to N, then execute a "screening module"; if i is less than N, let i=i+1, return to "model building block"; wherein N is a positive integer greater than 1.
And the screening module 6 is used for screening the polymer matrix composite material corresponding to the optimal interface performance from the interface performances corresponding to the N polymer matrix composite materials.
As an alternative embodiment, the model building module 1 of the present invention specifically includes:
and the first model building unit is used for building a polymer model and a reinforcing phase model by using molecular dynamics simulation software, wherein the polymer model and the reinforcing phase model are the same in size.
And the initialization processing unit is used for respectively initializing the polymer model and the enhancement phase model.
And the second model building unit is used for building a nano composite material layered model according to the polymer model and the reinforcing phase model after the initialization processing.
As an alternative embodiment, the optimizing module 2 of the present invention specifically includes:
and the setting unit is used for representing the interaction force among atoms by adopting a Lennard-Jones potential function, setting the temperature and time step of the nanocomposite layered model, and performing energy minimization simulation to obtain an initial model.
And the warming dynamics relaxation unit is used for conducting warming dynamics relaxation on the initial model to obtain the balance model.
As an alternative embodiment, the simulation module 3 of the present invention specifically includes:
and the maintaining unit is used for maintaining the balance state of the balance model at normal temperature and normal pressure.
And the constraint applying unit is used for applying constraint to the polymer at the top of the balance model in the balance state, constructing an interface failure environment, automatically storing the balance model when the fiber is pulled out for a set step length, and counting the adsorption energy of the interface and the number of hydrogen bonds of the interface until the interface is completely separated.
And the calculating unit is used for reading the potential energy variation in the interface failure environment and calculating the interface shearing performance according to the potential energy variation in the interface failure process.
The storage output unit is used for storing the simulation result in the std file; the simulation result comprises interface adsorption energy, interface hydrogen bond number and interface shearing performance.
As an alternative embodiment, the data processing module 4 of the present invention specifically includes:
and the graphic drawing unit is used for carrying out graphic drawing on the simulation result based on drawing software Origin to obtain a change chart of interfacial adsorption energy, a hydrogen bond change trend chart and a visual fiber drawing process in the fiber debonding process.
And the interface failure process determining unit is used for determining an interface failure process according to the change graph of the interfacial adsorption energy in the fiber debonding process, the hydrogen bond change trend graph and the visualized fiber pulling process.
And the interface performance determining unit is used for determining the interface performance corresponding to the ith polymer matrix composite according to the interface shear performance ISS based on the interface failure process.
When the interface performance of the same polymer-based composite material and different modified fiber composite materials is screened, the dimension of the layered model of the nanocomposite material is controlled to be uniform, and parameters such as dynamic relaxation time, time step, temperature, pressure and the like are the same; when different polymer-based composite materials are screened, the layered model of the nanocomposite materials is controlled to be uniform in size, the dynamic relaxation time, the step length and the like are the same, and other parameters can be set according to the properties of the polymer.
Example 1: screening aramid fiber reinforced epoxy resin optimal interface performance
And respectively establishing an epoxy resin model and an aramid fiber model by utilizing molecular dynamics software, wherein the epoxy resin is diglycidyl ether of bisphenol A (DGEBA), the curing agent is Dicyandiamide (DICY), and hydroxyl (-OH) and carboxyl (-COOH) functional groups are grafted to the surface of the aramid fiber to obtain the functionalized fiber.
As shown in FIG. 2, the layered model is constructed through Bulid laminates, the same size of the model is ensured, structural optimization and kinetic relaxation at normal temperature and normal pressure are carried out on the layered model, then the layered model is heated to 418K for curing reaction, the target crosslinking degree is set to be 75%, the cutoff distance of the curing reaction is set to be 0.35-0.7nm, the structure is preserved after the crosslinking reaction is finished, the system is cooled to room temperature and subjected to kinetic relaxation at normal temperature and normal pressure, and the system energy is kept in a reasonable range, so that the final balance structure is obtained.
And (3) performing fiber extraction simulation on the final balance structure, wherein the numbers of the two models are respectively 0 and 1, the time integral step length is set to 0.2fs, the force field adopts a condensed phase optimized molecular potential (COMPASS) force field, the boundary condition is that the fiber extraction direction is set to be a free boundary, the other directions are set to be periodic boundary conditions, and the fiber extraction step length is set to be 0.2nm. In the simulation process, restraint is applied to the polymer at the top of the box to avoid displacement with the aramid fiber, and every 0.15nm of the fiber is pulled out, the system automatically saves the structure and counts the interface adsorption effect energy and interface hydrogen bond change until the interface is completely separated, and the interface shear performance ISS is obtained by reading the potential energy change and calculating. And finally, the output simulation result is stored in the std file. The interface failure process snapshot is shown in fig. 3, and the output simulation result is shown in fig. 6.
The simulation results are processed and analyzed, and fig. 4 is a change trend chart of the interfacial adsorption energy of two systems. As can be seen by comparing the two curves, the modified system has the strongest interface adsorption effect, the adsorption energy curve of the modified system has a slower descending trend in the early simulation period of the fiber extraction simulation of the composite material, and by combining the snapshot in the extraction process of FIG. 3 and the change of hydrogen bonds in the interface in the failure process of FIG. 5, part of epoxy resin molecules are subjected to microscopic deformation by friction force, so that the structural integrity of the composite material interface is maintained at the initial stage of the fiber extraction of the aramid fiber to a certain extent, and in addition, the interface shearing performance ISS shows that the modified system has better interface performance.
In the present specification, each embodiment is described in a progressive manner, and each embodiment is mainly described in a different point from other embodiments, and identical and similar parts between the embodiments are all enough to refer to each other.
The principles and embodiments of the present invention have been described herein with reference to specific examples, the description of which is intended only to assist in understanding the methods of the present invention and the core ideas thereof; also, it is within the scope of the present invention to be modified by those of ordinary skill in the art in light of the present teachings. In view of the foregoing, this description should not be construed as limiting the invention.
Claims (8)
1. A method of screening a polymer matrix composite, the method comprising:
step S1: constructing a nanocomposite layered model by using molecular dynamics simulation software, which specifically comprises the following steps: step S11: constructing a polymer model and a reinforcing phase model by using molecular dynamics simulation software, wherein the sizes of the polymer model and the reinforcing phase model are the same; step S12: respectively initializing the polymer model and the reinforcement phase model; step S13: constructing a nanocomposite layered model according to the polymer model and the reinforcement phase model after the initialization treatment;
step S2: and (3) carrying out structural optimization on the nanocomposite layered model by using molecular dynamics simulation software to obtain a balance model, wherein the method specifically comprises the following steps of: step S21: characterizing the interaction force among atoms by adopting a Lennard-Jones potential function, setting the temperature and time step of the nanocomposite layered model, and performing energy minimization simulation to obtain an initial model; step S22: heating dynamic relaxation is carried out on the initial model, and the balance model is obtained;
step S3: performing fiber extraction simulation on the balance model to obtain a simulation result;
step S4: performing data processing on the simulation result based on drawing software Origin to obtain interface performance corresponding to the ith polymer matrix composite;
step S5: judging whether i is greater than or equal to N; if i is greater than or equal to N, then execute "step S6"; if i is less than N, let i=i+1, return to "step S1"; wherein N is a positive integer greater than 1;
step S6: and screening the polymer matrix composite material corresponding to the optimal interface performance from the interface performances corresponding to the N polymer matrix composite materials.
2. The method for screening a polymer matrix composite according to claim 1, wherein the performing a fiber extraction simulation on the balance model to obtain a simulation result specifically comprises:
step S31: maintaining the balance state of the balance model at normal temperature and normal pressure;
step S32: constraint is applied to the polymer at the top of the balance model in a balance state, an interface failure environment is constructed, the balance model is automatically stored when the fiber is pulled out for a set step length, and the adsorption energy of the interface and the number of interface hydrogen bonds are counted until the interface is completely separated;
step S33: reading potential energy variation in an interface failure environment, and calculating according to the potential energy variation in the interface failure process to obtain interface shearing performance;
step S34: the simulation result is stored in an std file; the simulation result comprises interface adsorption energy, interface hydrogen bond number and interface shearing performance.
3. The method for screening polymer matrix composites according to claim 1, wherein the data processing is performed on the simulation result based on a drawing software Origin to obtain the interface performance corresponding to the ith polymer matrix composite, specifically comprising:
step S41: drawing a graph on the simulation result based on drawing software Origin to obtain a change graph of interfacial adsorption energy, a hydrogen bond change trend graph and a visualized fiber pulling process in the fiber debonding process;
step S42: determining an interface failure process according to the change diagram of the interfacial adsorption energy in the fiber debonding process, the hydrogen bond change trend diagram and the visualized fiber pulling process;
step S43: and determining the interface performance corresponding to the ith polymer matrix composite according to the interface shear performance ISS based on the interface failure process.
4. A polymer matrix composite screening system, the system comprising:
the model construction module is used for constructing a nanocomposite layered model by using molecular dynamics simulation software and specifically comprises the following steps: step S11: constructing a polymer model and a reinforcing phase model by using molecular dynamics simulation software, wherein the sizes of the polymer model and the reinforcing phase model are the same; step S12: respectively initializing the polymer model and the reinforcement phase model; step S13: constructing a nanocomposite layered model according to the polymer model and the reinforcement phase model after the initialization treatment;
the optimization module is used for carrying out structural optimization on the nanocomposite layered model by utilizing molecular dynamics simulation software to obtain a balance model, and specifically comprises the following steps: step S21: characterizing the interaction force among atoms by adopting a Lennard-Jones potential function, setting the temperature and time step of the nanocomposite layered model, and performing energy minimization simulation to obtain an initial model; step S22: heating dynamic relaxation is carried out on the initial model, and the balance model is obtained;
the simulation module is used for performing fiber extraction simulation on the balance model to obtain a simulation result;
the data processing module is used for carrying out data processing on the simulation result based on the drawing software Origin to obtain the interface performance corresponding to the ith polymer matrix composite;
the judging module is used for judging whether i is greater than or equal to N; if i is greater than or equal to N, then execute a "screening module"; if i is less than N, let i=i+1, return to "model building block"; wherein N is a positive integer greater than 1;
and the screening module is used for screening the polymer matrix composite material corresponding to the optimal interface performance from the interface performances corresponding to the N polymer matrix composite materials.
5. The polymer matrix composite screening system according to claim 4, wherein the model building block comprises in particular:
a first model building unit for building a polymer model and a reinforcement phase model using molecular dynamics simulation software, the polymer model and the reinforcement phase model having the same size;
an initialization processing unit, configured to perform initialization processing on the polymer model and the reinforcement phase model respectively;
and the second model building unit is used for building a nano composite material layered model according to the polymer model and the reinforcing phase model after the initialization processing.
6. The polymer matrix composite screening system according to claim 4, wherein the optimization module specifically comprises:
the setting unit is used for representing the interaction force among atoms by adopting a Lennard-Jones potential function, setting the temperature and time step of the nanocomposite layered model, and performing energy minimization simulation to obtain an initial model;
and the warming dynamics relaxation unit is used for conducting warming dynamics relaxation on the initial model to obtain the balance model.
7. The polymer matrix composite screening system according to claim 4, wherein the simulation module specifically comprises:
a holding unit for holding the balance state of the balance model at normal temperature and normal pressure;
the application constraint unit is used for applying constraint to the polymer at the top of the balance model in the balance state, constructing an interface failure environment, automatically storing the balance model when the fiber is pulled out for a set step length, and counting the adsorption energy of the interface and the number of hydrogen bonds of the interface until the interface is completely separated;
the calculating unit is used for reading the potential energy variation in the interface failure environment and calculating the interface shearing performance according to the potential energy variation in the interface failure process;
the storage output unit is used for storing the simulation result in the std file; the simulation result comprises interface adsorption energy, interface hydrogen bond number and interface shearing performance.
8. The polymer matrix composite screening system according to claim 4, wherein the data processing module comprises in particular:
the graphic drawing unit is used for carrying out graphic drawing on the simulation result based on drawing software Origin to obtain a change chart of interfacial adsorption energy, a hydrogen bond change trend chart and a visualized fiber drawing process in the fiber debonding process;
the interface failure process determining unit is used for determining an interface failure process according to the change graph of the interface adsorption energy in the fiber debonding process, the hydrogen bond change trend graph and the visualized fiber pulling process;
and the interface performance determining unit is used for determining the interface performance corresponding to the ith polymer matrix composite according to the interface shear performance ISS based on the interface failure process.
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| CN110517734A (en) * | 2019-09-18 | 2019-11-29 | 中国矿业大学 | A kind of two-dimensional layered structure interfacial detachment nature examination method based on molecular dynamics |
| CN111414693A (en) * | 2020-03-19 | 2020-07-14 | 中国矿业大学 | Heterojunction material interface binding energy measuring method based on molecular dynamics |
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| CN110517734A (en) * | 2019-09-18 | 2019-11-29 | 中国矿业大学 | A kind of two-dimensional layered structure interfacial detachment nature examination method based on molecular dynamics |
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