JP6834182B2 - Composite material analysis model creation method, composite material analysis model creation computer program, composite material analysis method and composite material analysis computer program - Google Patents

Description

The present invention relates to a method for creating a model for analyzing a composite material, a computer program for creating a model for analyzing a composite material, a method for analyzing a composite material and a computer program for analyzing a composite material, for example, a composite material containing a filler and a polymer. The present invention relates to a method for creating an analysis model for a composite material, a computer program for creating a model for analysis of a composite material, an analysis method for a composite material, and a computer program for analysis of a composite material.

Conventionally, a method for simulating a polymer material using molecular dynamics has been proposed (see, for example, Patent Document 1 and Patent Document 2). In the method for simulating a polymer material described in Patent Document 1, the height is set after the polymer material model is set by molecular dynamics calculation using a filler model that models a filler and a polymer model that models a polymer. Based on the molecular material model, deformation analysis is performed using a finite element model modeled with a finite number of elements. Further, in the method for simulating a polymer material described in Patent Document 2, molecular dynamics calculation is performed using a coarse-grained model using the polymer material and a filler model including the outer surface of the filler, and then coarse-grained. The relaxation elastic modulus is calculated by dividing the space where the model is placed into a plurality of minute regions.

JP 2015-056002 Japanese Unexamined Patent Publication No. 2014-203262

By the way, in order to accelerate the development of fuel-efficient tires, it is effective to clarify the relationship between the energy loss (hysteresis) associated with tire deformation and the tire nanostructure. In particular, in the development of materials for fuel-efficient tires, it is effective to elucidate the tire reinforcement mechanism by a plurality of fillers having different interactions with polymers, and it is important to analyze the tire reinforcement mechanism by filler filling.

However, in the conventional composite material simulation method, the interaction between the filler and the polymer when the filler is filled with different interactions with the polymers such as carbon black and silica can be reproduced, and the interaction between the polymers existing around the filler can be reproduced. It was difficult to analyze the effect of the interaction of the above on the material properties.

The present invention has been made in view of such circumstances, and is used for creating a model for analyzing a composite material capable of analyzing the influence of the interaction between polymers around a filler on material properties, and for analyzing a composite material. It is an object of the present invention to provide a computer program for creating a model, a method for analyzing a composite material, and a computer program for analyzing a composite material.

The method for creating an analysis model for a composite material of the present invention is a method for creating a model for analysis of a composite material by a molecular dynamics method using a computer, and is a plurality of polymer models in which a polymer is modeled by a plurality of polymer particles. And the first step of creating a composite material model including a plurality of filler models modeling the filler, the second step of setting an interaction setting region around the filler model, and polymer particles in the interaction setting region. The third step of extracting as the interaction setting particles, and the fourth step of creating an analysis model of the composite material by setting the interaction with the polymer particles in the interaction setting region via the interaction setting particles. It is characterized by including.

According to the method for creating an analysis model of a composite material of the present invention, the interaction can be set between the polymer particles in the interaction setting region via the interaction setting particles, so that the interaction between the polymer models in the interaction setting region can be set. Any interaction can be set. As a result, in the method of creating a model for analysis of a composite material, the interaction such as repulsive force and attractive force between the polymer models around the filler model can be arbitrarily adjusted, so that the interaction between the polymers around the filler model is a material. It is possible to create a model for analysis of composite materials that can analyze the effect on properties.

The method for creating a model for analysis of a composite material of the present invention preferably further includes a step of cross-linking the polymer model. By this method, the method of creating a model for analysis of a composite material can set the interaction of the polymer model around the filler model in a state where the polymer model is pre-crosslinked through a cross-linking reaction, so that the interaction of the polymer models around the filler can be set. It is possible to create a model for analyzing composite materials that can more accurately analyze the effect of action on material properties.

In the method for creating an analysis model for a composite material of the present invention, it is preferable that the interaction is an attractive force. By this method, since the method of creating the model for analysis of the composite material can set the attractive force between the polymer models, it is possible to analyze the material properties in the state where the polymer model group around the filler model is contracted.

The computer program for creating an analysis model for a composite material of the present invention is characterized in that a computer executes the method for creating an analysis model for a composite material.

According to the computer program for creating the analysis model of the composite material of the present invention, the interaction can be set between the polymer particles in the interaction setting region via the interaction setting particles, so that the polymer model in the interaction setting region can be set. Any interaction can be set between them. This allows the computer program for creating a model for the analysis of the composite material to arbitrarily adjust the interactions such as repulsive force and attractive force of the polymer model around the filler model, so that the interactions between the polymers around the filler model can be adjusted arbitrarily. It is possible to create a model for analysis of composite materials that can analyze the effect of interaction on material properties.

The method for analyzing a composite material of the present invention is characterized in that a physical quantity is obtained by performing a motion analysis by a molecular dynamics method using a model for analyzing a composite material created by the above method for creating a model for analyzing a composite material. And.

According to the composite material analysis method of the present invention, since an analysis model in which an arbitrary interaction is set between the polymer models in the interaction setting region is used, the interaction of the polymer models around the filler model can be arbitrarily adjusted. It is possible to analyze the effect of the interaction between the polymers around the filler on the material properties.

In the composite material analysis method of the present invention, it is preferable to change the interaction setting particles to other polymer particles in the interaction setting region during the execution of the motion analysis. By this method, even if the interaction setting particles move out of the interaction setting region during the motion analysis, the interaction setting particles can be changed to other polymer particles, so that the motion using the analysis model of the composite material is used. The reproducibility of the analysis is improved.

In the method for analyzing a composite material of the present invention, it is preferable that the motion analysis is a deformation analysis. This method makes it possible for the composite material analysis method to analyze the mechanical properties of the composite material compound.

The computer program for analyzing a composite material of the present invention is characterized in that a computer executes the above-mentioned method for analyzing a composite material.

According to the computer program for analysis of the composite material of the present invention, since the analysis model in which the arbitrary interaction is set between the polymer models in the interaction setting region is used, the interaction of the polymer model around the filler model is arbitrary. It is possible to analyze the effect of the interaction between the polymers around the filler on the material properties.

According to the present invention, a method for creating an analysis model of a composite material capable of analyzing the influence of the interaction between polymers around a filler on material properties, a computer program for creating a model for analysis of a composite material, and analysis of a composite material. A computer program for analyzing methods and composite materials can be realized.

FIG. 1 is a flow chart showing an outline of a method for creating an analysis model of a composite material according to the first embodiment of the present invention. FIG. 2 is a conceptual diagram showing an example of an analysis model created by the method for creating an analysis model of a composite material according to the first embodiment. FIG. 3 is an explanatory diagram showing an example of a method for creating an analysis model of a composite material according to the first embodiment. FIG. 4 is an explanatory diagram showing an example of a method for creating an analysis model of a composite material according to the first embodiment. FIG. 5 is an explanatory diagram showing an example of a method for creating an analysis model of a composite material according to the first embodiment. FIG. 6 is an explanatory diagram showing an example of a method for creating an analysis model of a composite material according to the first embodiment. FIG. 7 is a flow chart showing an outline of a method for creating an analysis model of a composite material according to a second embodiment of the present invention. FIG. 8 is an explanatory diagram showing an example of a method of creating a model for analysis of a composite material according to the second embodiment. FIG. 9 is an explanatory diagram showing an example of a method for creating an analysis model of the composite material according to the second embodiment. FIG. 10 is an explanatory diagram showing an example of a method for creating an analysis model for a composite material according to the second embodiment. FIG. 11 is an explanatory diagram showing an example of a method for creating an analysis model for a composite material according to the second embodiment. FIG. 12A is an explanatory diagram of the bond density of the polymer model in the method for creating an analysis model of the composite material according to the embodiment of the present invention. FIG. 12B is an explanatory diagram of the bond density of the polymer model in the method for creating the analysis model of the composite material according to the embodiment of the present invention. FIG. 13A is an explanatory diagram of motion analysis of the composite material according to the embodiment of the present invention. FIG. 13B is an explanatory diagram of motion analysis of the composite material according to the embodiment of the present invention. FIG. 13C is an explanatory diagram of motion analysis of the composite material according to the embodiment of the present invention. FIG. 14 is a functional block diagram of an analysis device that executes a method for creating an analysis model for a composite material and a method for analyzing a composite material according to an embodiment of the present invention. FIG. 15 is a diagram showing a stress strain curve of a model for analysis of a composite material according to an embodiment of the present invention.

Hereinafter, each embodiment of the present invention will be described in detail with reference to the accompanying drawings. The present invention is not limited to the following embodiments, and can be modified as appropriate.

(First Embodiment)
FIG. 1 is a flow chart showing an outline of a method for creating an analysis model of a composite material according to the first embodiment of the present invention. As shown in FIG. 1, the method for creating an analysis model according to the present embodiment is a method for creating an analysis model for a composite material by a molecular dynamics method using a computer. The method for creating the analysis model of the composite material includes the first step ST11 for creating a composite material model including a plurality of polymer models in which the polymer is modeled by a plurality of polymer particles and a plurality of filler models in which the filler is modeled. The second step ST12 for setting the interaction setting region around the filler model, the third step ST13 for extracting the polymer particles in the interaction setting region as the interaction setting particles, and the interaction setting via the interaction setting particles. Includes a fourth step ST14, in which interactions are set on the polymer particles in the region to create an analytical model for the composite.

FIG. 2 is a conceptual diagram showing an example of the analysis model 1 created by the method for creating the analysis model of the composite material according to the present embodiment. As shown in FIG. 2, the composite material analysis model 1 according to the present embodiment is modeled in, for example, a model creation area A which is a virtual space having a substantially cubic shape having a side length of a distance L. .. In this analysis model 1, a pair of first filler model 11 and second filler model 12 in which a plurality of filler particles 11a and 12a are modeled, and a plurality of polymer particles 21a and a binding chain 21b are modeled. It has a plurality of polymer models 21. In the present embodiment, an example in which the composite material to be analyzed contains a filler and a polymer which is a polymer material will be described, but the present invention is also applied to a composite material containing two or more kinds of substances. It is possible. Further, in the example shown in FIG. 2, an example in which the analysis model 1 has two first filler models 11 and a second filler model 12 and a plurality of polymer models 21 has been described, but three or more filler models have been described. May be placed. Further, in the example shown in FIG. 2, the analysis model 1 shows an example having four polymer models 21, but in the polymer model 21, a plurality of polymer models 21 cover the entire area within the model creation region A. Existing. Further, in the example shown in FIG. 2, the model creation area A is an example in which the virtual space has a substantially rectangular parallelepiped shape, but it may have any shape such as a spherical shape, an elliptical shape, a rectangular parallelepiped shape, or a polyhedral shape.

The first filler model 11 and the second filler model 12 are modeled in a state in which a plurality of filler particles 11a and 12a are assembled in a substantially spherical body, respectively. Further, the first filler model 11 and the second filler model 12 are arranged at a predetermined distance from each other. The first filler model 11 and the second filler model 12 may be connected to each other by covalent bonds at the outer edges in a state of being mutually aggregated.

Examples of the filler include carbon black, silica, alumina and the like. The filler particles 11a and 12a are modeled by assembling a plurality of filler atoms. Further, in the filler particles 11a and 12a, a plurality of filler particles 11a and 12a are aggregated to form a filler particle group. The relative positions of the filler particles 11a and 12a are specified by the bonding chains (not shown) between the plurality of filler particles 11a and 12a. This bond chain (not shown) has a function as a spring in which the equilibrium length and the spring constant, which are the bond distances between the filler particles 11a and 12a, are defined, and constrains the filler particles 11a and 12a. .. The bond chain is a bond in which the relative positions of the filler particles 11a and 12a and the potential for generating a force by twisting, bending, etc. are defined. The first filler models 11 and 12 are numerical data (including the mass, volume, diameter and initial coordinates of the filler particles 11a and 12a) for handling the filler in molecular dynamics. The numerical data of the first filler models 11 and 12 is input to the computer.

Polymers include, for example, rubbers, resins, and elastomers. The polymer particles 21a are modeled by aggregating atoms of a plurality of polymers. Further, in the polymer particles 21a, a plurality of polymer particles 21a are aggregated to form a polymer particle group. The polymer is optionally blended with a denaturing agent that enhances the affinity with the filler. Examples of the modifier include a hydroxyl group, a carbonyl group, a functional group of an atomic group, and the like. The polymer model 21 is modeled by filling the modeling region A with polymer particles 21a, which is an aggregate of a plurality of polymer atoms and a plurality of polymer atoms, at a predetermined density. The polymer particles 21a are bound by a bonding chain 21b between the plurality of polymer particles 21a, and their relative positions are specified. The bond chain 21b has a function as a spring in which an equilibrium length and a spring constant, which are bond distances between the polymer particles 21a, are defined, and constrains the polymer particles 21a. The bond chain 21b is a bond in which the relative position of the polymer particles 21a and the potential for generating a force by twisting, bending, or the like are defined. Further, the bonding chain 21b is also bonded as a cross-linked bond (not shown) between the polymer models 21 in which a plurality of polymer particles are connected in series. The polymer model 21 is numerical data (including the mass, volume, diameter, initial coordinates, etc. of the polymer particles 21a) for handling the polymer in molecular dynamics. The numerical data of the polymer model 21 is input to the computer.

Next, with reference to FIGS. 3 to 6, a method for creating an analysis model of the composite material according to the present embodiment will be described in detail. 3 to 6 are explanatory views showing an example of a method for creating an analysis model of a composite material according to the present embodiment. In addition, in FIGS. 3 to 6, the region in the vicinity of the first filler model 11 shown in FIG. 2 is enlarged and shown.

In the first step ST11, as shown in FIG. 3, the first filler model 11 in which a plurality of filler particles 11a are assembled and modeled, and the plurality of polymer particles 21a are linked and modeled via a binding chain 21b. A composite material model including the polymer model 21 is created. In the example shown in FIG. 3, the two polymer models 21A are arranged in a region away from the first filler model 11, and the two polymer models 21B are arranged in a region near the first filler model 11.

Next, in the second step ST12, as shown in FIG. 4, the interaction setting region A11 is set in the region around the first filler model 11. As a result, in the example shown in FIG. 4, the two polymer models 21A arranged in the region away from the first filler model 11 are out of the range of the interaction setting region A11 and are arranged in the vicinity of the first filler model 11. The two polymer models 21B fall within the interaction setting region A11.

The interaction setting region A11 may be set in a region within a predetermined distance from the center of the first filler model 11, and the filler particles within a predetermined distance from the surface of the first filler model 11 (for example, the filler particles on the surface of the first filler model 11). It may be set in the region within (the shortest distance between 11a and the polymer model 21). The interaction setting region A11 is set, for example, in a region near the first filler model 11. Further, the interaction setting region A11 should be set within the range of influence of the interaction between the first filler model 11 and the polymer model 21 from the viewpoint of improving the analysis accuracy using the composite material analysis model 1. Is preferable.

The interaction between the first filler model 11 and the polymer model 21 is set between the filler particles, between the polymer particles, and between the filler particles 11a and the polymer particles 12a, and is not necessarily set between all the filler particles 11a and the polymer particles 12a. It is not necessary to set the polymer particles 12a. The interaction between the first filler model 11 and the polymer model 21 includes, for example, chemical interactions such as intermolecular force and attractive force such as hydrogen bond and repulsive force, and physical interaction such as covalent bond. Can be mentioned. Further, when the polymer model 21 is composed of a plurality of types of polymer particles 21a, the interaction may be set for each of the plurality of types of polymer particles 21a. Further, the interaction between each of the plurality of types of polymer particles 21a and the first filler model 11 may be the same or different. For example, an interaction different between the interaction between the polymer particles A and the filler particles and the interaction between the polymer particles B and the filler particles may be set.

Next, in the third step ST13, as shown in FIG. 5, the polymer particles 21a in the interaction setting region A11 are extracted as the interaction setting particles 21c. In the example shown in FIG. 5, all the polymer particles 21a of the two polymer models 21B arranged in the interaction setting region A11 are extracted as the interaction setting particles 21c. As the interaction setting particles 21c, some polymer particles 21b arranged in the interaction setting region A11 may be extracted. By extracting the polymer particles 21a as the interaction setting particles 21c in this way, the interaction can be set in the polymer model 21, so that the interaction of the polymer particles existing around the filler becomes the material property of the composite material. It is possible to create an analysis model that can accurately analyze the effects.

Next, in the fourth step ST14, as shown in FIG. 6, an interaction is set with the polymer particles 21a in the interaction setting region A1 via the interaction setting particles 21c, and a model 1 for analysis of the composite material is created. To do. Here, as the interaction set on the polymer particles 21a, for example, the same interaction as the interaction between the first filler model 11 and the polymer model 21 described above is used. In the example shown in FIG. 6, an attractive force is set between the polymer particles 21a and the interaction is set so that the polymer particles 21a attract each other. However, it is set between the polymer particles 21a. The interaction may be a repulsive force, a chemical interaction such as an intermolecular force and a hydrogen bond, or a physical interaction such as a covalent bond.

As the interaction set for each polymer particle 21a, an attractive force is preferable from the viewpoint that it is possible to analyze the material properties of the polymer model 21 group around the first filler model 11 in a contracted state.

As described above, according to the present embodiment, the interaction can be set between the polymer particles in the interaction setting region A11 via the interaction setting particles 21c extracted in the interaction setting region A11. Any interaction can be set between the polymer models 21 within the interaction setting region A11. As a result, in the method of creating the model 1 for analysis of the composite material, the interaction such as repulsive force and attractive force between the polymer models 21 around the first filler model 11 can be arbitrarily adjusted, so that the interactions between the polymers around the filler can be arbitrarily adjusted. It is possible to create a model for analysis of composite materials that can analyze the effect of the interaction of the above on the material properties.

(Second Embodiment)
Next, a second embodiment of the present invention will be described. In the following, the differences from the above-described first embodiment will be mainly described. Further, the components common to the above-described first embodiment are designated by the same reference numerals, and the description thereof will be omitted.

FIG. 7 is a flow chart showing an outline of a method for creating an analysis model of a composite material according to a second embodiment of the present invention. As shown in FIG. 7, the method for creating an analysis model according to the present embodiment is a composite material model including a plurality of polymer models in which a polymer is modeled by a plurality of polymer particles and a plurality of filler models in which fillers are modeled. The first step ST21 for creating the polymer model, the second step ST22 for cross-linking the polymer model by cross-linking analysis, the third step ST23 for setting the interaction setting region around the filler model, and the polymer particles in the interaction setting region. The fourth step ST24 of extracting as the interaction setting particles and the fifth step ST25 of creating an analysis model of the composite material by setting the interaction with the polymer particles in the interaction setting region via the interaction setting particles. Including.

Next, with reference to FIGS. 8 to 11, a method for creating an analysis model of the composite material according to the present embodiment will be described in detail. 8 to 11 are explanatory views showing an example of a method for creating an analysis model of a composite material according to the present embodiment. In addition, in FIGS. 8 to 11, the area in the vicinity of the first filler model 11 shown in FIG. 2 is enlarged and shown.

In the first step ST21, a composite material model including the first filler model 11 and the polymer model 21 is created in the same manner as in the first embodiment described above.

Next, in the second step ST22, a crosslinked bond 21e is created in the produced polymer model 21 by crosslink analysis or the like. In the example shown in FIG. 8, two crosslinked bonds 21e are formed between the pair of polymer models 21A in the region away from the first filler model 11, and the pair of polymer models 21B in the region near the first filler model 11 Two crosslinked bonds 21e are formed between them.

Next, in the third step ST23, as shown in FIG. 9, the interaction setting region A11 is set in the region around the first filler model 11 as in the first embodiment described above.

Next, in the fourth step ST24, as shown in FIG. 10, the polymer particles 21a in the interaction setting region A11 are extracted as the interaction setting particles 21c, as in the first embodiment described above.

Next, in the fifth step ST25, as shown in FIG. 11, the interaction between the interaction setting particles 21c and the particles existing around the interaction setting particles 21c is caused in the same manner as in the first embodiment described above. Set and create model 1 for analysis of composite material. As a result, the interaction is set in the polymer particles 21a in the interaction setting region A11 in the vicinity of the first filler model 11 in a state where the polymer models 21A and 21B are respectively connected by the cross-linking bond 21e.

In the above embodiment, an example in which the cross-linking analysis is executed immediately after the creation of the analysis model 1 to create the cross-linking bond 21e has been described, but the cross-linking bond 21e interacts via the interaction setting particles 21c. It is not always necessary to create the model 1 for analysis immediately after creating the model 1 before setting.

12A and 12B are explanatory views of the bond density and interaction of the polymer model 12 in the method for creating an analysis model of the composite material according to the present embodiment. In this embodiment, as shown in FIG. 12A, after the first filler model 11 and the polymer model 21 are created in the model creation region A, the polymer model 21 is formed with a substantially uniform bond density via the crosslinks 21e. Be connected. Then, as shown in FIG. 12B, the interaction is set in the polymer particles 21a in the interaction setting region A11 set around the first filler model 11. As a result, in the method of creating the analysis model of the composite material, the polymer particles 21a are formed in the interaction setting region A11 around the first filler model 11 with respect to the outside of the interaction setting region A11 in the model creation region A. Since the interaction-based polymer model 21 becomes a contracted environment, it is possible to create a composite material analysis model 1 capable of analyzing the effect of the interaction between the polymers around the filler on the material properties.

As described above, according to the above embodiment, the interaction of the polymer model 12 around the first filler model 11 can be set in a state where the polymer model 11 is preliminarily crosslinked via the cross-linking bond 21e. It is possible to create a model for analysis of composite materials that can more accurately analyze the effect of the interaction of the polymer models of the above on the material properties.

Next, a method for analyzing the composite material according to the present embodiment will be described. In the composite material analysis method according to the present embodiment, the motion analysis by the molecular dynamics method is executed using the composite material analysis model created by the method for creating the composite material analysis model according to each of the above embodiments. To obtain the physical quantity. Examples of the motion analysis include deformation analysis and relaxation analysis such as extension analysis and shear analysis. As the physical quantity acquired by these motion analyzes, a value such as displacement obtained as a result of the motion analysis may be used, or a strain obtained by executing a predetermined arithmetic process may be used. Among these, as the motion analysis, deformation analysis is preferable from the viewpoint of being able to analyze the mechanical properties of the compound of the composite material. Further, in the method of analyzing the composite material, it is preferable to change the interaction setting particles 21c to other polymer particles 21a in the interaction setting region A11 during the execution of the motion analysis.

13A to 13C are explanatory views of motion analysis of the composite material according to the present embodiment. In the example shown in FIG. 13A, there are two polymer models 21B-1,21B-2 in the interaction setting region A11, and all the polymer particles 21a of one polymer model 21B-2 are used as the interaction setting particles 21c. The other polymer model 21B-1 is shown as polymer particles 21a. As shown in FIG. 13B, when the motion analysis is performed from the state of FIG. 13A, one polymer model 21B-2 moves out of the interaction setting region A11 and the other polymer model 21B-1 moves in the interaction setting region A11. Even if the interaction is set via the interaction setting particles 21c outside the interaction setting region A11, the desired analysis result may not be obtained. In such a case, as shown in FIG. 13C, all the interaction setting particles 21c of one polymer model 21B-1 are set as polymer particles 21a, and all the polymer particles 21a of the other polymer model 21B-2 are used as mutual. By re-extracting as the action setting particles 21c, it is possible to obtain an analysis result with good reproducibility by setting the interaction via the interaction setting particles 21c in the interaction setting region A11.

The re-extraction of the interaction setting particles 21c may be, for example, continuously re-extracted during the analysis time, or may be re-extracted stepwise at predetermined analysis times set in advance. Further, the re-extraction of the interaction setting particles 21c may be performed when the interaction setting particles 21c are separated from the surface of the first filler model 11 by a predetermined distance. By re-extracting the interaction setting particles 21c in this way, even when the interaction setting particles 21c moved out of the interaction setting region A11 during the motion analysis, the composite material analysis model 1 was used. The reproducibility of motion analysis is improved.

As described above, according to the composite material analysis method according to the present embodiment, since the analysis model 1 in which an arbitrary interaction is set between the polymer models 11 in the interaction setting region A11 is used, the first filler model The interaction of the polymer model 21 around 11 can be arbitrarily adjusted, and the effect of the interaction between the polymers around the filler on the material properties can be analyzed.

Next, a method for creating a model for analyzing a composite material, a computer program for creating a model for analyzing a composite material, a method for analyzing a composite material, and a computer program for analyzing a composite material according to the present embodiment will be described in more detail. .. FIG. 14 is a functional block diagram of an analysis device that executes a method for creating an analysis model for a composite material and a method for analyzing a composite material according to the present embodiment.

As shown in FIG. 14, the method of analyzing the composite material according to the present embodiment is realized by the analysis device 50 which is a computer including the processing unit 52 and the storage unit 54. The analysis device 50 is electrically connected to an input / output device 51 including an input means 53. The input means 53 processes various physical property values of the polymer and the filler for which the analysis model of the composite material is to be created, the actual measurement result of the elongation test result using the composite material containing the polymer and the filler, and the boundary conditions in the analysis. Input to unit 52 or storage unit 54. As the input means 53, for example, an input device such as a keyboard or a mouse is used.

The processing unit 52 includes, for example, a central processing unit (CPU: Central Processing Unit) and a memory. The processing unit 52 reads a computer program from the storage unit 54 and expands it into the memory when executing various processes. The computer program expanded in the memory executes various processes. For example, the processing unit 52 expands the data related to various processes stored in advance from the storage unit 54 into an area allocated to itself on the memory as needed, and analyzes the composite material based on the expanded data. Model creation and composite material analysis Various processes related to composite material analysis using the model are executed.

The processing unit 52 includes a model creation unit 52a, a condition setting unit 52b, and an analysis unit 52c. The model creation unit 52a has the number of particles, the number of molecules, and the molecular weight of the composite material such as filler and polymer when creating the model 1 for analysis of the composite material by the molecular dynamics method based on the data stored in the storage unit 54 in advance. , Molecular chain length, number of molecular chains, branching, shape, size, reaction time, reaction conditions, number of molecules included in the model for analysis to be created, target number of molecules, etc. The initial conditions of various calculation parameters such as the coarsening model of and the interaction between molecular chains are set. In addition, the model creation unit 52a sets the interaction setting region A11 around the first filler model 11, sets the interaction with the polymer particles 21a via the interaction setting particles 21c, and crosslinks the polymer model 21 by cross-linking 21e. Perform cross-linking analysis such as creation of.

As the calculation parameters for adjusting the interaction between the filler particles 11a and the interaction between the polymer particles 21a, σ and ε of the Lennard-Jones potential represented by the following formula (1) are used, and these are adjusted. By increasing the upper limit distance (cutoff distance) for calculating the potential, it is possible to adjust the attractive force and repulsive force that worked over a long distance. It is preferable to sequentially reduce the parameters of the interaction between the filler particles 11a and the interaction between the polymer particles 21a until the interaction between the filler particles 11a and the interaction between the polymer particles 21a reaches a constant value. By gradually approaching the σ and ε of the Lennard-Jones potential from a large value to the original value, the particles can approach at a gentle speed that does not lead the molecule to an unnatural state. In addition, by gradually reducing the cutoff distance, the attractive force and repulsive force can be adjusted within an appropriate range.

The condition setting unit 52b sets various analysis conditions such as numerical analysis such as temperature change analysis and transformation analysis, extension analysis, deformation analysis such as shear analysis, and motion analysis such as relaxation analysis.

The analysis unit 52c executes various numerical analyzes of the analysis model 1 based on the analysis conditions set by the condition setting unit 52b. Further, the analysis unit 52 acquires a physical quantity by executing a motion analysis by a molecular dynamics method using the analysis model 1 of the composite material created by the model creation unit 52a. Here, the analysis unit 52c executes deformation analysis such as extension analysis and shear analysis, relaxation analysis, and the like as motion analysis. Further, the analysis unit 52c acquires a value such as a displacement obtained as a result of the motion analysis or a physical quantity such as a strain obtained by executing a predetermined arithmetic process on the obtained value.

The storage unit 54 can read and write a non-volatile memory such as a hard disk device, a magneto-optical disk device, a flash memory and a CD-ROM, which is a recording medium capable of reading only, and a RAM (Random Access Memory). Volatile memories, which are possible recording media, are appropriately combined.

The storage unit 54 contains data on fillers such as rubber carbon black, silica, and alumina, which are data for creating an analysis model of the composite material to be analyzed via the input means 53, rubber, resin, and elastomer. Data of polymers such as, stress strain curve which is a preset physical quantity history, a method of creating a model for analysis of a composite material according to the present embodiment, a computer program for realizing a method of analyzing a composite material, etc. are stored. There is. This computer program may be capable of realizing the method for analyzing a composite material according to the present embodiment in combination with a computer program already recorded in a computer or a computer system. The term "computer system" as used herein includes hardware such as an OS (Operating System) and peripheral devices.

The display means 55 is, for example, a display device such as a liquid crystal display device. The storage unit 54 may be located in another device such as a database server. For example, the analysis device 50 may access the processing unit 52 and the storage unit 54 by communication from a terminal device provided with the input / output device 51.

Next, with reference to FIG. 1 again, a method of creating an analysis model of the composite material according to the present embodiment will be described in more detail.

As shown in FIG. 1, the model creation unit 52a creates an uncrosslinked polymer model 21 containing the polymer particles 21a and the binding chain 21b in the predetermined model creation region A, and the first filler model 11 including the filler particles 11a. Is created (step ST11). As shown in FIG. 2, the uncrosslinked polymer model 21 is formed by connecting a plurality of polymer particles 21a by a binding chain 21b. Here, the model creation unit 52a creates a plurality of first filler models 11 and a plurality of polymer models 21 as needed. Next, the model creation unit 52a arranges the uncrosslinked polymer model 21 in the created first filler model 11. Here, the model creation unit 52a performs the equilibrium calculation after setting the initial conditions. In the equilibrium calculation, molecular dynamics calculation is performed at a predetermined temperature, density, and pressure for a predetermined time for various components after initial setting to reach an equilibrium state. Then, the model creation unit 52a creates the polymer model 21 and the first filler model in the model creation area A for creating the analysis model of the composite material set in the calculation area after the initial condition setting and the calculation process of the equilibrium. 11 is created. Further, the modeling unit 52a may add a modifying agent such as a hydroxyl group, a carbonyl group, and a functional group of an atomic group, which enhances the affinity with the filler, to the polymer, if necessary. In addition, the model creation unit 52a may introduce the cross-linking bond 21e into the produced polymer model 21 by cross-linking analysis.

Next, the model creation unit 52a sets the interaction setting region A11 around the first filler model 11 (step ST12). Here, the model creation unit 52a may set the interaction setting region A11 based on the distance from the center of the first filler model 11, and the interaction setting region 52a may set the interaction based on the distance from the surface of the first filler model 11. The region A11 may be set, or the interaction setting region A11 may be set in the range of influence of the interaction between the first filler model 11 and the polymer model 21.

Next, the model creation unit 52a extracts the polymer particles 21a in the interaction setting region A11 as the interaction setting particles 21c (step ST13). Here, the model creation unit 52a may extract all the polymer particles 21a in the interaction setting region A11 as the interaction setting particles 21c, and interact with some of the polymer particles 21a in the interaction setting region A11. It may be extracted as set particles 21c.

Next, the model creation unit 52a creates an analysis model 1 of the composite material by setting the interaction with the polymer particles 21a in the interaction setting region A11 via the interaction setting particles 21c (step ST14). Here, the model creation unit 52a may set a chemical interaction such as an intermolecular force and an attractive force such as a hydrogen bond and a repulsive force, and a physical interaction such as a covalent bond.

Next, the condition setting unit 52b sets various conditions for executing the cross-linking analysis, the numerical analysis, and the motion analysis (simulation) by the molecular dynamics method using the model 1 for analysis of the composite material created by the model creation unit 52a. Set. The condition setting unit 52b sets various conditions based on the input from the input means 53 and the information stored in the storage unit 54. Various conditions include the position and number of the first filler model 11 for performing the analysis, the position and number of the filler atom, the filler atom group, the filler particle 11a and the filler particle group, the filler particle number, and the position and number of the molecular chain of the polymer. , Polymer atom, polymer atomic group, position and number of polymer particles 21a and polymer particle group, polymer particle number, position and number of bond chain 21b, number of bond chain 21b, stress strain curve and conditions which are preset physical quantity history. Includes fixed values that do not change.

Next, the analysis unit 52c sets an interaction in the analysis model 1 and performs various numerical analyzes such as temperature change analysis and transformation analysis. The analysis unit 52c, if necessary, for example, interacts between the filler particles 11a, between the polymer particles 21a, between the filler particles 11a and the polymer particles 21a, and the filler particles 11a and the polymer particles 21a are bonded by a binding chain. Set state interactions, etc. Next, the analysis unit 52c executes various motion analyzes such as relaxation analysis by molecular dynamics, extension analysis, and deformation analysis such as shear analysis using the composite material analysis model 1. Further, the analysis unit 52c acquires various physical quantities such as the motion displacement obtained as a result of the motion analysis by the numerical analysis and the nominal stress or the nominal strain obtained by calculating the motion displacement. By such numerical analysis and motion analysis, segments such as bond length and polymer particle velocity of polymer molecules, velocity or bond length between cross-linking points and free ends, physical quantities such as orientation, etc. of the entire analytical model that change with each analysis time. The relationship between the numerical value representing the state change and strain, the relationship between the numerical value representing the state change of the segment such as the bond length of the polymer molecule and the polymer particle velocity that changes with each analysis time, and the pressure or analysis time, and each analysis time Since it is possible to evaluate the relationship between the temperature or the analysis time and the numerical value representing the state change of the segment such as the bond length of the changing polymer molecule and the polymer particle velocity, more detailed analysis of the local molecular state change of the polymer molecule is possible. It becomes. Further, the analysis unit 52c may re-extract and change the interaction setting particles 21c into other polymer particles 21a in the interaction setting region A11 during the execution of the motion analysis. Next, the analysis unit 52c, then, the analysis unit 52c stores the analysis result of the analyzed composite material in the storage unit 54.

(Example)
Next, an example carried out for clarifying the effect of the present invention will be described. The present invention is not limited to the following examples.

The present inventors set a strong interaction with the polymer particles 21a in the interaction setting region A11 around the first filler model 11 via the interaction setting particles 21c, and a first analysis model for the first analysis. A second analysis model in which a relatively weak interaction is set with respect to the model and a third analysis model in which the interaction setting particles 21c are not set in the interaction setting region A11 are created and created. The mechanical properties of the 1st analysis model, the 2nd analysis model, and the 3rd analysis model were investigated. Hereinafter, the contents investigated by the present inventors will be described.

FIG. 15 is a diagram showing a stress strain curve of a model for analysis of a composite material according to an embodiment of the present invention. As shown in FIG. 15, when the stress strain curves of the first analysis model, the second analysis model, and the third analysis model are compared, the increase in strain as the stress increases is the first analysis model (solid line L1). (See), the second analysis model (see the one-point chain line L2), and the third analysis model (dotted line L3), in that order. As a result, the interaction of the polymer model 21 around the first filler model 11 is larger in the second analysis model than in the third analysis model, and in the first analysis with respect to the second analysis model. It is probable that because the model was larger, the polymer model 12 around the first filler model 11 strongly influenced the increase in stress as the interaction increased, and the strain increased.

As described above, according to the above-described embodiment, it can be seen that the result of the deformation analysis is changed by changing the interaction of the polymer model 21 around the first filler model 11. Therefore, the bond density of the particles around the filler is changed. It can be seen that the effect of is on the material properties can be analyzed.

1 Analytical model 11 1st filler model 12 2nd filler model 11a, 12a Filler particles 21, 21A, 21B Polymer model 21a Polymer particles 21b Bonding chain 21c Interaction setting particles 21e Cross-linking 50 Analytical device 51 Input / output device 52 Processing unit 52a Model creation unit 52b Condition setting unit 52c Analysis unit 53 Input means 54 Storage unit 55 Display means A Model creation area A11 Interaction setting area

Claims (8)

It is a method of creating a model for analysis of composite materials by molecular dynamics using a computer.
The first step in creating a composite material model that includes multiple polymer models that model the polymer with multiple polymer particles and multiple filler models that model the fillers,
The second step of setting the interaction setting area around the filler model and
The third step of extracting the polymer particles in the interaction setting region as the interaction setting particles, and
A model for analyzing a composite material is created by setting the interaction between the polymer particles in the interaction setting region with respect to the polymer particles in the interaction setting region via the interaction setting particles. A method for creating a model for analysis of a composite material, which comprises four steps. The method for creating a model for analysis of a composite material according to claim 1, further comprising a step of cross-linking the polymer model. The method for creating a model for analysis of a composite material according to claim 1 or 2, wherein the interaction is an attractive force. A computer program for creating a model for analysis of a composite material, which comprises causing a computer to execute the method for creating an analysis model for a composite material according to any one of claims 1 to 3. The polymer particles and the filler are moved by a molecular dynamics method using the composite material analysis model created by the method for creating a composite material analysis model according to any one of claims 1 to 3. A method for analyzing a composite material, which comprises performing a motion analysis to obtain a physical quantity. The method for analyzing a composite material according to claim 5, wherein the interaction setting particles are changed to other polymer particles in the interaction setting region during the execution of the motion analysis. The method for analyzing a composite material according to claim 6, wherein the motion analysis is a deformation analysis. A computer program for analyzing a composite material, which comprises causing a computer to execute the method for analyzing the composite material according to claim 6 or 7.

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