CN112102888A - Method and system for screening polymer-based composite material - Google Patents
Method and system for screening polymer-based composite material Download PDFInfo
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- 229920000642 polymer Polymers 0.000 title claims abstract description 89
- 238000000034 method Methods 0.000 title claims abstract description 81
- 239000002131 composite material Substances 0.000 title claims abstract description 53
- 238000012216 screening Methods 0.000 title claims abstract description 41
- 238000004088 simulation Methods 0.000 claims abstract description 71
- 239000000835 fiber Substances 0.000 claims abstract description 62
- 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 28
- 238000012545 processing Methods 0.000 claims abstract description 28
- 239000011160 polymer matrix composite Substances 0.000 claims abstract description 21
- 229920013657 polymer matrix composite Polymers 0.000 claims abstract description 20
- 238000000605 extraction Methods 0.000 claims abstract description 19
- 238000005457 optimization Methods 0.000 claims abstract description 18
- 238000001179 sorption measurement Methods 0.000 claims description 32
- 230000008859 change Effects 0.000 claims description 28
- 229910052739 hydrogen Inorganic materials 0.000 claims description 27
- 239000001257 hydrogen Substances 0.000 claims description 27
- 238000010586 diagram Methods 0.000 claims description 17
- 238000005381 potential energy Methods 0.000 claims description 15
- 238000010008 shearing Methods 0.000 claims description 12
- 230000003993 interaction Effects 0.000 claims description 8
- 238000004510 Lennard-Jones potential Methods 0.000 claims description 7
- 230000000007 visual effect Effects 0.000 claims description 6
- 238000011160 research Methods 0.000 abstract description 3
- 238000002474 experimental method Methods 0.000 abstract description 2
- 229920006231 aramid fiber Polymers 0.000 description 4
- 239000003822 epoxy resin Substances 0.000 description 4
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- 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
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- 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
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- 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
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- 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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- 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
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Abstract
The invention provides a polymer matrix composite screening method and a system, wherein the method comprises the following steps: constructing a nano composite material layer model by utilizing molecular dynamics simulation software; carrying out structural optimization on the nanocomposite layered model by utilizing molecular dynamics simulation software to obtain a balance model; carrying out fiber extraction simulation on the balance model to obtain a simulation result; carrying out data processing on the simulation result based on drawing software Origin to obtain the interface performance corresponding to the ith polymer-based composite material; and screening the polymer-based composite material corresponding to the optimal interface performance from the interface performances corresponding to the N polymer-based composite materials. The method can quickly screen out the polymer-based composite material corresponding to the optimal interface performance of the polymer-based composite material under different systems, and avoids human errors and experiment cost brought 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-based composite material.
Background
The Polymer Matrix Composite (PMC) has the advantages of high specific strength, high specific modulus, excellent fatigue resistance and the like, and the structural performance of the polymer matrix composite has the characteristic of flexibility through different process designs and fiber phase selection, so that the PMC can meet various industries with increasingly complex and multifunctional requirements, 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 defects, the load transfer capacity is sharply reduced, and the improvement of the whole construction safety performance is limited. Therefore, the research on the interface performance of the polymer matrix composite material has important significance.
The interface bonding strength is an important index for evaluating the performance of an interface, and a commonly used method for evaluating the interface bonding strength mainly comprises a micro-debonding test method. The method can accurately give the micro-bonding force of the composite material, the polymer is absorbed onto the fiber monofilament, the fiber monofilament is placed on a single fiber electronic strength instrument after being solidified, and the interface shearing performance is obtained through a micro-debonding test.
Disclosure of Invention
Based on this, the invention aims to provide a polymer matrix composite screening method and system to improve the accuracy and rapidity of screening.
In order to achieve the above object, the present invention provides a method for screening a polymer-based composite, the method comprising:
step S1: constructing a nano composite material layer model by utilizing molecular dynamics simulation software;
step S2: carrying out structural optimization on the nanocomposite layered model by utilizing molecular dynamics simulation software to obtain a balance model;
step S3: carrying out fiber extraction simulation on the balance model to obtain a simulation result;
step S4: carrying out data processing on the simulation result based on drawing software Origin to obtain the interface performance corresponding to the ith polymer-based composite material;
step S5: judging whether i is greater than or equal to N; if i is greater than or equal to N, "step S6" is performed; if i is smaller than N, let i be i +1, return to "step S1"; wherein N is a positive integer greater than 1;
step S6: and screening the polymer-based composite material corresponding to the optimal interface performance from the interface performances corresponding to the N polymer-based composite materials.
Optionally, the constructing a nanocomposite layer model by using molecular dynamics simulation software specifically includes:
step S11: building a polymer model and an enhanced phase model by using molecular dynamics simulation software, wherein the polymer model and the enhanced phase model have the same size;
step S12: respectively carrying out initialization processing on the polymer model and the enhanced phase model;
step S13: and constructing a nano composite material layer model according to the polymer model and the enhanced phase model after initialization treatment.
Optionally, the performing structural optimization on the nanocomposite layered model by using molecular dynamics simulation software to obtain a balance model specifically includes:
step S21: representing the interaction force among atoms by adopting a Lennard-Jones potential function, setting the temperature and the time step length of the nano composite material layer model, and carrying out energy minimization simulation to obtain an initial model;
step S22: and (4) carrying out temperature-rising dynamic relaxation on the initial model to obtain the equilibrium model.
Optionally, the performing fiber extraction simulation on the balance model to obtain a simulation result 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 top polymer of the balance model in a balance state, an interface failure environment is constructed, the balance model is automatically stored every time a fiber is pulled out for setting a step length, and the number of interface adsorption energy and interface hydrogen bonds is counted until the interfaces are completely separated;
step S33: reading potential energy variation under an interface failure environment, and calculating according to the potential energy variation in the interface failure process to obtain interface shearing performance;
step S34: storing the simulation result in an std file; the simulation result comprises interface adsorption energy, the number of interface hydrogen bonds 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-based composite material, and specifically includes:
step S41: carrying out graphic drawing on the simulation result based on drawing software Origin to obtain a change diagram of the interface adsorption energy, a hydrogen bond change trend diagram and a visual fiber pulling-out process in the fiber debonding process;
step S42: determining an interface failure process according to the change diagram of the interface adsorption energy in the fiber debonding process, the hydrogen bond change trend diagram and the visualized fiber pulling-out process;
step S43: and determining the interface performance corresponding to the ith polymer-based composite material according to the interface shear performance ISS based on the interface failure process.
The present invention also provides a polymer-based composite screening system, the system comprising:
the model building module is used for building a nano composite material layer model by utilizing 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 carrying out 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 Origin of the drawing software to obtain the interface performance corresponding to the ith polymer matrix composite material;
the judging module is used for judging whether i is larger than or equal to N; if i is greater than or equal to N, executing a 'screening module'; if i is smaller than N, making i equal to i +1, and returning to the model building module; wherein N is a positive integer greater than 1;
and the screening module is used for screening the polymer-based composite material corresponding to the optimal interface performance from the interface performances corresponding to the N polymer-based composite materials.
Optionally, the model building module specifically includes:
the first model building unit is used for building a polymer model and an enhanced phase model by utilizing molecular dynamics simulation software, and the polymer model and the enhanced phase model have the same size;
the initialization processing unit is used for respectively carrying out initialization processing on the polymer model and the enhanced phase model;
and the second model building unit is used for building a nano composite material layered model according to the initialized polymer model and the enhanced phase model.
Optionally, the optimization 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 the time step length of the nano composite material layer model, and carrying out energy minimization simulation to obtain an initial model;
and the temperature-rising dynamic relaxation unit is used for performing temperature-rising dynamic relaxation on the initial model to obtain the equilibrium model.
Optionally, the simulation module specifically includes:
the maintaining unit is used for maintaining the balance state of the balance model at normal temperature and normal pressure;
the constraint applying unit is used for applying constraint to the top polymer of the balance model in a balanced state, constructing an interface failure environment, automatically storing the balance model when setting a step length for pulling out the fiber, and counting the interface adsorption energy and the number of interface hydrogen bonds until the interface is completely separated;
the computing unit is used for reading the potential energy variation under the interface failure environment and computing to obtain 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, the number of interface hydrogen bonds and interface shearing performance.
Optionally, the data processing module specifically includes:
the graph drawing unit is used for carrying out graph drawing on the simulation result based on drawing software Origin to obtain a change graph of the interface adsorption energy, a hydrogen bond change trend graph and a visual fiber pulling-out process in the fiber debonding process;
the interface failure process determining unit is used for determining an interface failure process according to the change diagram of the interface adsorption energy in the fiber debonding process, the hydrogen bond change trend diagram and the visualized fiber pulling-out process;
and the interface performance determining unit is used for determining the interface performance corresponding to the ith polymer-based composite material 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 polymer matrix composite screening method and a system, wherein the method comprises the following steps: constructing a nano composite material layer model by utilizing molecular dynamics simulation software; carrying out structural optimization on the nanocomposite layered model by utilizing molecular dynamics simulation software to obtain a balance model; carrying out fiber extraction simulation on the balance model to obtain a simulation result; carrying out data processing on the simulation result based on drawing software Origin to obtain the interface performance corresponding to the ith polymer-based composite material; and screening the polymer-based composite material corresponding to the optimal interface performance from the interface performances corresponding to the N polymer-based composite materials. The method can quickly screen out the polymer-based composite material corresponding to the optimal interface performance of the polymer-based composite material under different systems, and avoids human errors and experiment cost brought 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 in the prior art, the drawings needed to be used in the embodiments will be briefly described below, and it is obvious that the drawings in the following description are only some embodiments of the present invention, and it is obvious for those skilled in the art to obtain other drawings without inventive exercise.
FIG. 1 is a flow chart of a method for screening polymer-based composites according to an embodiment of the present invention;
FIG. 2 is a schematic drawing of a polymer matrix composite layered model fiber according to an embodiment of the present invention;
FIG. 3 is a visualization image of a polymer matrix composite during fiber extraction according to an embodiment of the present invention;
FIG. 4 is a graph showing the variation trend of the interfacial adsorption energy during the fiber drawing process in the embodiment of the present invention;
FIG. 5 is a graph showing the trend of hydrogen bonding during the fiber drawing process according to the 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 diagram illustrating a polymer matrix composite screening system according to an embodiment of the present invention.
Detailed Description
The technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the drawings in the embodiments of the present invention, and it is obvious that the described embodiments are only a part of the embodiments of the present invention, and not all of the embodiments. All other embodiments, which can be derived by a person skilled in the art from the embodiments given herein without making any creative effort, shall fall within the protection scope of the present invention.
The invention aims to provide a method and a system for screening polymer-based composite materials, so as to improve the accuracy and rapidity of screening.
In order to make the aforementioned objects, features and advantages of the present invention comprehensible, embodiments accompanied with figures are described in further detail below.
As shown in fig. 1, the present invention provides a method for screening a polymer-based composite, the method comprising:
step S1: constructing a nano composite material layer model by utilizing molecular dynamics simulation software;
step S2: carrying out structural optimization on the nanocomposite layered model by utilizing molecular dynamics simulation software to obtain a balance model;
step S3: carrying out fiber extraction simulation on the balance model to obtain a simulation result;
step S4: carrying out data processing on the simulation result based on drawing software Origin to obtain the interface performance corresponding to the ith polymer-based composite material;
step S5: judging whether i is greater than or equal to N; if i is greater than or equal to N, "step S6" is performed; if i is smaller than N, let i be i +1, return to "step S1"; wherein N is a positive integer greater than 1;
step S6: and screening the polymer-based composite material corresponding to the optimal interface performance from the interface performances corresponding to the N polymer-based composite materials.
The individual steps are discussed in detail below:
step S1: the method for constructing the nano composite material layer model by utilizing molecular dynamics simulation software specifically comprises the following steps:
step S11: and (2) constructing a polymer model and an enhanced phase model by utilizing molecular dynamics simulation software, wherein the polymer model and the enhanced phase model have the same size.
If the polymer model and/or the enhanced phase model are in a crystal structure, the crystal structure is directly imported through a crystal structure database or constructed according to atomic coordinates of XRD test. If the polymer model and/or the reinforcing phase model are Amorphous structures, the corresponding densities and molecular chain lengths are specified and constructed using the Amorphous cell module.
Step S12: and respectively carrying out initialization processing on the polymer model and the enhanced phase model.
Step S13: and constructing a nano composite material layer model according to the polymer model and the enhanced phase model after initialization treatment. Specifically, the polymer model and the reinforcing phase model are respectively set as a first layer and a second layer, and a Build layers tool is used for constructing the nano composite material layer model.
Step S2: carrying out structural optimization on the nanocomposite layered model by using molecular dynamics simulation software to obtain a balance model, which specifically comprises the following steps:
step S21: and characterizing the interaction force among atoms by adopting a Lennard-Jones potential function, setting the temperature and the time step length of the nano composite material layer model, and carrying out energy minimization simulation to obtain an initial model.
The method adopts a Lennard-Jones potential function to represent the interaction force among atoms, and has the following specific formula:
wherein, V0Representing interactionsStrength of use, r0Denotes the size of atoms, v (r) denotes the interaction force between atoms, and r denotes the atomic distance.
Step S22: performing temperature-rising dynamic relaxation on the initial model to obtain the equilibrium model; specifically, under one atmospheric pressure, the initial model is heated from 300K to the melting temperature of the polymer, and equilibrium relaxation of a few nanoseconds is carried out, so that the energy balance of the initial model system is achieved, and the density is converged to obtain an equilibrium model.
Step S3: carrying out fiber extraction simulation on the balance model to obtain a simulation result, which specifically comprises the following steps:
step S31: maintaining the balance state of the balance model at normal temperature and normal pressure;
step S32: and (3) applying constraint on a top polymer of the balance model in a balance state, constructing an interface failure environment, automatically storing the balance model when setting a step length for pulling out the fiber, and counting the interface adsorption energy and the number of interface hydrogen bonds until the interface is completely separated. And (3) applying constraint on the top polymer of the balance model in the balance state to avoid displacement when the top polymer is the same as the top polymer in the balance state to be reinforced, so that the variable pulling-out distance D and the pulling-out Step length are required to be set.
The specific formula for calculating the interfacial adsorption energy is as follows:
E＝Ematrix+Efiber-Ecom；
wherein E represents interfacial adsorption energy, Ematrix、EfiberAnd EcomRepresenting the potential energy of the matrix, the fibers and the composite material, respectively.
Step S33: and reading potential energy variation under the interface failure environment, and calculating to obtain the interface shear performance ISS according to the potential energy variation in the interface failure process.
The specific formula for calculating the interface shear performance is as follows:
where τ represents the interfacial shear performance, Δ E represents the change in adsorption energy (one interface) during fiber withdrawal, L represents the fiber length in the parallel withdrawal direction, and D represents the fiber length in the perpendicular withdrawal direction.
Step S34: storing the simulation result in an std file; the simulation result comprises interface adsorption energy, the number of interface hydrogen bonds and interface shearing performance ISS; in this example, the step size is set to 0.15 nm.
Setting boundary conditions, force field parameters and fiber extraction step length, and specifically comprising the following steps: obtaining the force field parameters by adopting a condensed phase optimized molecular potential field; setting the fiber pulling-out direction as a free boundary, and setting other directions as periodic boundary conditions; the fiber drawing step length was set to 0.2 nm. The molecular potential force field is used to describe the potential energy of a polymer and fiber system.
Step S4: and carrying out data processing on the simulation result based on the Origin of drawing software to obtain the interface performance corresponding to the ith polymer-based composite material, wherein the data processing 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 the interface adsorption energy, a hydrogen bond change trend chart and a visual fiber pulling-out process in the fiber debonding process.
Step S42: and determining an interface failure process according to the change diagram of the interface adsorption energy in the fiber debonding process, the hydrogen bond change trend diagram and the visualized fiber pulling-out process.
Step S43: and determining the interface performance corresponding to the ith polymer-based composite material 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, comprising:
the model building module 1 is used for building a nano composite material layer model by utilizing 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 carrying out 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-based composite material.
The judging module 5 is used for judging whether i is larger than or equal to N; if i is greater than or equal to N, executing a 'screening module'; if i is smaller than N, making i equal to i +1, and returning to the model building module; wherein N is a positive integer greater than 1.
And the screening module 6 is used for screening the polymer-based composite material corresponding to the optimal interface performance from the interface performances corresponding to the N polymer-based composite materials.
As an optional implementation manner, the model building module 1 of the present invention specifically includes:
the device comprises a first model building unit, a second model building unit and a third model building unit, wherein the first model building unit is used for building a polymer model and an enhanced phase model by utilizing molecular dynamics simulation software, and the polymer model and the enhanced phase model are the same in size.
And the initialization processing unit is used for respectively carrying out initialization processing on the polymer model and the enhanced phase model.
And the second model building unit is used for building a nano composite material layered model according to the initialized polymer model and the enhanced phase model.
As an optional implementation manner, the optimization 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 the time step length of the nano composite material layer model, and carrying out energy minimization simulation to obtain an initial model.
And the temperature-rising dynamic relaxation unit is used for performing temperature-rising dynamic relaxation on the initial model to obtain the equilibrium model.
As an optional implementation manner, 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 top polymer of the balance model in a balanced state, constructing an interface failure environment, automatically storing the balance model when setting a step length for pulling out the fiber, and counting the interface adsorption energy and the number of interface hydrogen bonds until the interface is completely separated.
And the computing unit is used for reading the potential energy variation under the interface failure environment and computing to obtain 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, the number of interface hydrogen bonds and interface shearing performance.
As an optional implementation manner, the data processing module 4 of the present invention specifically includes:
and the graph drawing unit is used for carrying out graph drawing on the simulation result based on drawing software Origin to obtain a change graph of the interface adsorption energy, a hydrogen bond change trend graph and a visual fiber pulling-out process in the fiber debonding process.
And the interface failure process determining unit is used for determining the interface failure process according to the change diagram of the interface adsorption energy in the fiber debonding process, the hydrogen bond change trend diagram and the visualized fiber pulling-out process.
And the interface performance determining unit is used for determining the interface performance corresponding to the ith polymer-based composite material according to the interface shear performance ISS based on the interface failure process.
When the interface performance of the same polymer matrix composite and different modified fiber composite materials is screened, the sizes of the layered models of the nano composite materials are controlled to be uniform, and the 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 sizes of the layered models of the nano composite materials are controlled to be uniform, 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 polymers.
Example 1: screening of optimum interfacial properties of aramid fiber-reinforced epoxy resin
Respectively establishing an epoxy resin model and an aramid fiber model by utilizing molecular dynamics software, wherein the epoxy resin is selected from diglycidyl ether of bisphenol A (DGEBA), the curing agent is selected from Dicyandiamide (DICY), and hydroxyl (-OH) and carboxyl (-COOH) functional groups are selected to be grafted on the surface of the aramid fiber to obtain the functionalized fiber.
As shown in fig. 2, a lamellar model is constructed through build layers, the size of the model is ensured to be the same, structural optimization and dynamic relaxation under normal temperature and pressure are carried out on the lamellar model, then the lamellar model is heated to 418K for curing reaction, the target crosslinking degree is set to be 75%, the range of the truncation distance of the curing reaction is set to be 0.35-0.7nm, the structure is stored after the crosslinking reaction is finished, the lamellar model is cooled to the room temperature and dynamic relaxation under normal temperature and pressure is carried out, the energy of the system is kept in a reasonable range, and the final balanced structure is obtained.
And performing fiber extraction simulation on the final balanced structure, numbering the two models as 0 and 1 respectively, setting the time integral step length as 0.2fs, selecting a condensed phase optimized molecular potential (COMPASS) force field as a force field, setting the fiber extraction direction as a free boundary, setting the other directions as periodic boundary conditions, and setting the fiber extraction step length as 0.2 nm. And in the simulation process, constraint is applied to the polymer at the top end of the box to avoid simultaneous displacement with the aramid fiber, the system automatically stores the structure and counts the changes of the interface adsorption effect and the interface hydrogen bond when the fiber is pulled out by 0.15nm until the interface is completely separated, and the interface shear performance ISS is obtained by reading the potential energy change and calculating. And finally, outputting a simulation result and storing the simulation result in the std file. The interface failure process snapshot is shown in fig. 3, and the output simulation result is shown in fig. 6.
And (4) processing and analyzing the simulation result, wherein a graph of the change trend of the interface adsorption energy of the two systems is shown in figure 4. Comparing the two curves, the system subjected to modification treatment has the strongest interface adsorption effect, and the adsorption energy curve of the modification system has a slower descending trend in the early stage of the composite material fiber extraction simulation, and by combining the snap shot in the extraction process shown in fig. 3 and the change of hydrogen bonds in the interface in the failure process shown in fig. 5, part of epoxy resin molecules generate micro deformation under the friction force, so that the structural integrity of the composite material interface is maintained at the initial stage of the aramid fiber extraction to a certain extent, and the interface shear property ISS shows that the modification system has better interface property.
The embodiments in the present description are described in a progressive manner, each embodiment focuses on differences from other embodiments, and the same and similar parts among the embodiments are referred to each other.
The principles and embodiments of the present invention have been described herein using specific examples, which are provided only to help understand the method and the core concept of the present invention; meanwhile, for a person skilled in the art, according to the idea of the present invention, the specific embodiments and the application range may be changed. In view of the above, the present disclosure should not be construed as limiting the invention.
Claims (10)
1. A method of screening polymer-based composites, the method comprising:
step S1: constructing a nano composite material layer model by utilizing molecular dynamics simulation software;
step S2: carrying out structural optimization on the nanocomposite layered model by utilizing molecular dynamics simulation software to obtain a balance model;
step S3: carrying out fiber extraction simulation on the balance model to obtain a simulation result;
step S4: carrying out data processing on the simulation result based on drawing software Origin to obtain the interface performance corresponding to the ith polymer-based composite material;
step S5: judging whether i is greater than or equal to N; if i is greater than or equal to N, "step S6" is performed; if i is smaller than N, let i be i +1, return to "step S1"; wherein N is a positive integer greater than 1;
step S6: and screening the polymer-based composite material corresponding to the optimal interface performance from the interface performances corresponding to the N polymer-based composite materials.
2. The method for screening polymer-based composite materials according to claim 1, wherein the constructing a nanocomposite layer model using molecular dynamics simulation software specifically comprises:
step S11: building a polymer model and an enhanced phase model by using molecular dynamics simulation software, wherein the polymer model and the enhanced phase model have the same size;
step S12: respectively carrying out initialization processing on the polymer model and the enhanced phase model;
step S13: and constructing a nano composite material layer model according to the polymer model and the enhanced phase model after initialization treatment.
3. The method for screening polymer-based composite materials according to claim 1, wherein the molecular dynamics simulation software is used for carrying out structural optimization on the nanocomposite layered model to obtain a balance model, and specifically comprises the following steps:
step S21: representing the interaction force among atoms by adopting a Lennard-Jones potential function, setting the temperature and the time step length of the nano composite material layer model, and carrying out energy minimization simulation to obtain an initial model;
step S22: and (4) carrying out temperature-rising dynamic relaxation on the initial model to obtain the equilibrium model.
4. The method for screening polymer matrix composites according to claim 1, wherein the fiber extraction simulation of the equilibrium model is performed to obtain a simulation result, and 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 top polymer of the balance model in a balance state, an interface failure environment is constructed, the balance model is automatically stored every time a fiber is pulled out for setting a step length, and the number of interface adsorption energy and interface hydrogen bonds is counted until the interfaces are completely separated;
step S33: reading potential energy variation under an interface failure environment, and calculating according to the potential energy variation in the interface failure process to obtain interface shearing performance;
step S34: storing the simulation result in an std file; the simulation result comprises interface adsorption energy, the number of interface hydrogen bonds and interface shearing performance.
5. The method for screening polymer-based composite materials according to claim 1, wherein 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-based composite material, and specifically comprises:
step S41: carrying out graphic drawing on the simulation result based on drawing software Origin to obtain a change diagram of the interface adsorption energy, a hydrogen bond change trend diagram and a visual fiber pulling-out process in the fiber debonding process;
step S42: determining an interface failure process according to the change diagram of the interface adsorption energy in the fiber debonding process, the hydrogen bond change trend diagram and the visualized fiber pulling-out process;
step S43: and determining the interface performance corresponding to the ith polymer-based composite material according to the interface shear performance ISS based on the interface failure process.
6. A polymer-matrix composite screening system, comprising:
the model building module is used for building a nano composite material layer model by utilizing 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 carrying out 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 Origin of the drawing software to obtain the interface performance corresponding to the ith polymer matrix composite material;
the judging module is used for judging whether i is larger than or equal to N; if i is greater than or equal to N, executing a 'screening module'; if i is smaller than N, making i equal to i +1, and returning to the model building module; wherein N is a positive integer greater than 1;
and the screening module is used for screening the polymer-based composite material corresponding to the optimal interface performance from the interface performances corresponding to the N polymer-based composite materials.
7. The polymer-matrix composite screening system of claim 6, wherein the model building module specifically comprises:
the first model building unit is used for building a polymer model and an enhanced phase model by utilizing molecular dynamics simulation software, and the polymer model and the enhanced phase model have the same size;
the initialization processing unit is used for respectively carrying out initialization processing on the polymer model and the enhanced phase model;
and the second model building unit is used for building a nano composite material layered model according to the initialized polymer model and the enhanced phase model.
8. The polymer matrix composite screening system of claim 6, 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 the time step length of the nano composite material layer model, and carrying out energy minimization simulation to obtain an initial model;
and the temperature-rising dynamic relaxation unit is used for performing temperature-rising dynamic relaxation on the initial model to obtain the equilibrium model.
9. The polymer matrix composite screening system of claim 6, wherein the simulation module specifically comprises:
the maintaining unit is used for maintaining the balance state of the balance model at normal temperature and normal pressure;
the constraint applying unit is used for applying constraint to the top polymer of the balance model in a balanced state, constructing an interface failure environment, automatically storing the balance model when setting a step length for pulling out the fiber, and counting the interface adsorption energy and the number of interface hydrogen bonds until the interface is completely separated;
the computing unit is used for reading the potential energy variation under the interface failure environment and computing to obtain 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, the number of interface hydrogen bonds and interface shearing performance.
10. The polymer-matrix composite screening system of claim 6, wherein the data processing module specifically comprises:
the graph drawing unit is used for carrying out graph drawing on the simulation result based on drawing software Origin to obtain a change graph of the interface adsorption energy, a hydrogen bond change trend graph and a visual fiber pulling-out process in the fiber debonding process;
the interface failure process determining unit is used for determining an interface failure process according to the change diagram of the interface adsorption energy in the fiber debonding process, the hydrogen bond change trend diagram and the visualized fiber pulling-out process;
and the interface performance determining unit is used for determining the interface performance corresponding to the ith polymer-based composite material according to the interface shear performance ISS based on the interface failure process.
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