JP2017129977A - Method of analysis of composite material and computer program for analysis of composite material - Google Patents

Abstract

PROBLEM TO BE SOLVED: To provide a method of analysis of composite material which can analyze network of polymeric materials formed in a composite material effectively and accurately.SOLUTION: A method of analysis of a composite material includes: a first step ST11 of making models for analysis of the composite material including polymer models and filler models; a second step ST12 of making the polymer models crosslink by crosslink analysis; a third step ST13 of setting interaction to the model for analysis after the crosslink analysis, and executing numerical analysis; a fourth step ST14 of setting an analysis object area around the filler model of the model for analysis after the numerical analysis; and a fifth step ST15 of analyzing a path between a first particle existing in a first analysis object area set around a specified first filler model and a second particle existing in a second analysis object area set around a second filler model which is different from the first filler model.SELECTED DRAWING: Figure 1

Description

  The present invention relates to a composite material analysis method and a composite material analysis computer program. For example, a composite material analysis method and composite material capable of efficiently and accurately analyzing a network of polymer materials formed in a composite material The present invention relates to a computer program for analysis.

  Conventionally, a simulation method of a polymer material using molecular dynamics has been proposed (see, for example, Patent Document 1 and Patent Document 2). In the simulation method of a polymer material described in Patent Document 1, after setting a polymer material model by molecular dynamics calculation using a filler model modeling a filler and a polymer model modeling 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 simulation method of the polymer material described in Patent Document 2, after performing the molecular dynamics calculation using the coarse-grained model using the polymer material and the filler model including the outer surface of the filler, the coarse-grained The relaxation modulus is calculated by dividing the space in which the model is arranged into a plurality of minute regions.

Japanese Patent Laying-Open No. 2015-056002 JP 2014-203262 A

  By the way, in a composite material containing two or more substances such as rubber containing a polymer and a filler, the interaction between the filler and the polymer existing around the filler can greatly affect the material properties of the compound. is expected. In order to elucidate the mechanism of the development of the material properties of such a composite material, it is effective to analyze the motion and structure of the polymer in the vicinity of the filler that is directly affected by the filler.

  However, it has been difficult to analyze the motion and structure of the polymer in the vicinity of the filler that is directly affected by the filler by the conventional simulation method of the composite material using the molecular dynamics method.

  The present invention has been made in view of such circumstances, and a composite material analysis method and a composite material analysis computer capable of efficiently and accurately analyzing a network of polymer materials formed in a composite material. The purpose is to provide a program.

  The composite material analysis method of the present invention is a composite material analysis method using a composite material analysis model created by a molecular dynamics method using a computer, wherein a polymer is modeled by a plurality of polymer particles. A first step of creating a model for analysis of a composite material including a plurality of filler models obtained by modeling the polymer model and fillers, a second step of crosslinking the polymer model by cross-linking analysis, and the analysis after cross-linking analysis A third step of setting an interaction in the model and performing a numerical analysis; a fourth step of setting an analysis target region around the filler model of the analysis model after the numerical analysis; and a periphery of the first filler model A first particle belonging to a particle group of a specific polymer model partially existing in the first analysis target region set to A fifth path for analyzing a path to a second particle belonging to a group of particles of the specific polymer model partially existing in a second analysis target region set around a second filler model different from the first model And a step.

  According to the composite material analysis method of the present invention, it is possible to accurately analyze the mechanical properties of the composite material based on the path generated by the interaction between the polymer model and the filler model in the analysis target region in the vicinity of the filler model. The network of polymer materials formed in the composite material can be efficiently and accurately analyzed. It is also possible to analyze the information of the polymer particles contained between the first particles and the second particles and the shape of the path between the first particles and the second particles. As a result, it is possible to analyze the material properties of the composite material with high accuracy. Therefore, the relationship between the material identification (hysteresis) such as energy loss accompanying the deformation of the composite material and the mechanism of the nanostructure of the composite material is improved. It becomes possible to clarify further, and it is possible to perform detailed analysis such as the Marin's effect and stress rise of the composite material, and to accelerate the development of a fuel-efficient tire.

  In the composite material analysis method of the present invention, in the fifth step, the first polymer particle group belonging to the plurality of polymer models, a part of which is present in the first analysis target region, and the second analysis target region A plurality of paths between a plurality of second polymer particle groups belonging to the plurality of polymer models, a part of which is present in the polymer model, are extracted between the first analysis target region and the second analysis target region. It is preferable to analyze the plurality of paths of the polymer model that exists. By this method, the analysis method of the composite material is the shortest path interposed between the first filler model and the second filler model among the plurality of polymer models interposed between the first filler model and the second filler model. The polymer model belonging to can be analyzed. As a result, the composite material analysis method can more efficiently analyze the polymer network between the first filler model and the second filler model.

  In the composite material analysis method of the present invention, it is preferable to analyze a path length between the first particles and the second particles in the fifth step. By this method, it becomes possible to analyze the distance between the first particle and the second particle. Therefore, the mechanism of material specification (hysteresis) such as energy loss accompanying deformation of the composite material and the nanostructure of the composite material It becomes possible to further clarify the relationship.

  In the composite material analysis method of the present invention, it is preferable that in the fifth step, the shortest path between the first particle and the second particle is analyzed. By this method, the analysis method of the composite material can analyze the shortest path that contributes most to the interaction between the first filler model and the second filler model, and between the first particle and the second particle of the polymer model. It is possible to prevent duplicate analysis of routes other than the shortest route. This makes it possible to analyze the material characteristics of the composite material more efficiently and with high accuracy, and efficiently analyze the network of polymer models between filler models.

  In the composite material analysis method of the present invention, in the fifth step, a plurality of the first particles of the specific polymer model are extracted to form the first particle group, and the second of the specific polymer model is extracted. It is preferable to extract a plurality of particles to form the second particle group, and to analyze the paths between the plurality of first particles belonging to the first particle group and the plurality of second particles belonging to the second particle group, respectively. . With this method, the composite material analysis method can analyze a plurality of paths of a specific polymer model between the first filler model and the second filler model, and thus the first filler model, the second filler model, It is possible to more efficiently analyze the polymer network between the two.

  In the composite material analysis method of the present invention, in the fifth step, the route is obtained using at least one of the number of bonds and the number of particles of the polymer model between the first particles and the second particles. Is preferably analyzed. By this method, the composite material analysis method can reduce the influence of the thermal fluctuation of the polymer particles at the time of analyzing the path, so that the path can be analyzed with higher accuracy.

  In the composite material analysis method of the present invention, in the fifth step, it is preferable to analyze the path between the first particles and the second particles by changing the analysis model to a low temperature state by temperature change analysis. By this method, the composite material analysis method can reduce the influence of the thermal fluctuation of the polymer particles at the time of analyzing the path, so that the path can be analyzed with higher accuracy.

  In the composite material analysis method of the present invention, in the fifth step, the first particles are extracted from the first specific region belonging to the first analysis target region, and the second specification belonging to the second analysis target region is obtained. It is preferable to extract the second particles from within the region. By this method, the analysis method of the composite material can reduce the area necessary for the extraction of the first particles and the second particles, so that the path between the first particles and the second particles can be analyzed more efficiently. It becomes.

  In the composite material analysis method of the present invention, in the fifth step, the first path between the first particles and the second particles set in the first analysis time is different from the first analysis time. It is preferable to analyze each of the second paths between the first particles and the second particles set in the second analysis time. By this method, the composite material analysis method can analyze the path between the first particle and the second particle at a plurality of analysis times, so that it is possible to analyze the change in the time example of the composite material analysis model. It becomes. As a result, the composite material analysis method, for example, in extension analysis, can analyze path changes due to extension of the polymer model, and in relaxation analysis, the number of data obtained by relaxation analysis increases. The accuracy is further improved.

  In the composite material analysis method of the present invention, it is further preferable to visualize at least one of the particles and the bonds included in the path between the first particles and the second particles. By this method, the composite material analysis method can confirm the shape of the path of the polymer model between the first polymer model and the second polymer model. In addition, the composite material analysis method visualizes the first filler model in the first analysis target region and the second filler model in the second analysis target region together with the polymer model, so that the first filler model via the polymer model is obtained. And the arrangement of the path between the second filler model can be confirmed.

  In the composite material analysis method of the present invention, in the first step, a first polymer model and a second polymer model having different parameters are created as the polymer model, and in the fifth step, the first polymer model and It is preferable to analyze and evaluate the path of the second polymer model. By this method, the analysis method of the composite material affects the influence of the filler shape such as the strength of interaction, volume fraction, and aggregate structure between the polymer model and the first filler model and the second filler model on the polymer model. Can be evaluated.

  In the composite material analysis method of the present invention, in the fifth step, it is preferable that the analysis of the path using the analysis model is executed a plurality of times to evaluate a change in the path for each number of times. By this method, the analysis method of the composite material can analyze the influence of the deformation of the analysis model by deformation analysis or the like on the motion of the polymer model in the vicinity of the first filler model and the second filler model.

  The computer program for analyzing a composite material according to the present invention causes a computer to execute the above-described composite material analysis method.

  According to the computer program for analyzing a composite material of the present invention, the mechanical properties of the composite material based on the path generated by the interaction between the polymer model and the filler model in the analysis target region near the filler model can be analyzed with high accuracy. Therefore, it is possible to realize a composite material analysis method capable of efficiently and accurately analyzing a network of polymer materials formed in the composite material. It is also possible to analyze the information of the polymer particles contained between the first particles and the second particles of the polymer model and the shape of the path between the first particles and the second particles. As a result, it is possible to analyze the material properties of the composite material with high accuracy. Therefore, the relationship between the material identification (hysteresis) such as energy loss accompanying the deformation of the composite material and the mechanism of the nanostructure of the composite material is improved. It becomes possible to clarify further, and it is possible to perform detailed analysis such as the Marin's effect and stress rise of the composite material, and to accelerate the development of a fuel-efficient tire.

  According to the present invention, it is possible to realize a composite material analysis method and a composite material analysis computer program capable of efficiently and accurately analyzing a network of polymer materials formed in a composite material.

FIG. 1 is a flowchart showing an outline of a composite material analysis method according to an embodiment of the present invention. FIG. 2 is a conceptual diagram showing an example of an analysis model created by the composite material analysis method according to the present embodiment. FIG. 3 is an explanatory diagram showing an example of a composite material analysis method according to the present embodiment. FIG. 4 is an explanatory diagram showing another example of the composite material analysis method according to the present embodiment. FIG. 5 is an explanatory diagram of a composite material analysis method according to the present embodiment. FIG. 6 is a diagram showing an example of representative point setting in another example of the composite material analysis method according to the present embodiment. FIG. 7 is an explanatory diagram for specifying the range of the analysis target region in the composite material analysis method according to the present embodiment. FIG. 8 is an explanatory diagram of periodic boundary conditions in the analysis model. FIG. 9 is a functional block diagram of an analysis apparatus that executes the composite material analysis method according to the present embodiment. FIG. 10 is a diagram showing a stress-strain curve of an analysis model of a composite material according to an example of the present invention. FIG. 11 is a diagram showing a histogram of the relationship between the path length and the number of paths in the composite material analysis model according to the embodiment of the present invention.

  Hereinafter, an embodiment of the present invention will be described in detail with reference to the accompanying drawings. In addition, this invention is not limited to the following embodiment, It can implement by changing suitably.

  FIG. 1 is a flowchart showing an outline of a composite material analysis method according to the present embodiment. As shown in FIG. 1, the composite material analysis method according to the present embodiment is a composite material analysis method using a composite material analysis model created by a molecular dynamics method using a computer. This composite material analysis method includes a first step ST11 for creating a composite material analysis model including a plurality of polymer models obtained by modeling a polymer by a plurality of polymer particles and a plurality of filler models obtained by modeling fillers, and a polymer Second step ST12 in which the model is cross-linked by cross-linking analysis, third step ST13 in which interaction is set in the analysis model after cross-linking analysis to perform numerical analysis, and surroundings of the filler model of the analytical model after numerical analysis A first step ST14 for setting an analysis target region in the first analysis target region, and a first particle belonging to a particle group of a specific polymer model partially existing in the first analysis target region set around the specific first filler model; , There is a part in the second analysis target region set around the second filler model different from the first filler model And a fifth step ST15 of analyzing the path between the second particles belonging to the particles of the particular polymer model.

  FIG. 2 is a conceptual diagram showing an example of an analysis model 1 created by the composite material analysis method according to the present embodiment. As shown in FIG. 2, the composite material analysis model 1 according to the present embodiment is, for example, a model arranged in a model creation region A, which is a substantially cubic virtual space whose one side is a distance L in length. It becomes. The analysis model 1 includes a pair of first filler model 11 and second filler model 12 obtained by modeling a plurality of filler particles 11a and 12a, and a plurality of models obtained by modeling a plurality of polymer particles 21a and bonding chains 21b. And a polymer model 21 of Note that in this embodiment, an example in which a composite material to be analyzed contains a filler and a polymer that is a polymer material will be described; however, the present invention is also applicable to a composite material containing two or more kinds of substances. Is possible. In the example shown in FIG. 2, an example in which the analysis model 1 includes two first filler models 11 and second filler models 12 and a plurality of polymer models 21 has been described. You may arrange. The model creation area A does not necessarily have to be a substantially cubic virtual space, and may have an arbitrary 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 where a plurality of filler particles 11a and 12a are gathered in a substantially spherical body. Moreover, the 1st filler model 11 and the 2nd filler model 12 are arrange | positioned in the state which mutually left the predetermined space | interval. In addition, the 1st filler model 11 and the 2nd filler model 12 may mutually be connected with the outer edge part by the covalent bond in the state aggregated mutually.

  The plurality of polymer models 21 are arranged between the first filler model 11 and the second filler model 12. In addition, the plurality of polymer models 21 are arranged in the analysis target region A <b> 11 that is a range in which one end receives an interaction from the first filler model 11. Note that one end of each of the plurality of polymer models 21 may be combined with the filler particles 11 a on the surface of the first filler model 11. In addition, the plurality of polymer models 21 are arranged in the analysis target region A <b> 12 that is a range where the other end receives the interaction from the second filler model 12. The plurality of polymer models 21 may have the other end bonded to filler particles 12 a on the surface of the second filler model 12.

  Examples of the filler include carbon black, silica, and alumina. The filler particles 11a and 12a are modeled by collecting a plurality of filler atoms. Moreover, the filler particles 11a and 12a constitute a filler particle group by aggregating a plurality of filler particles 11a and 12a. The relative positions of the filler particles 11a and 12a are specified by a bond chain (not shown) between the plurality of filler particles 11a and 12a. This bond chain (not shown) has a function as a spring in which an equilibrium length, which is a bond distance between the filler particles 11a and 12a, and a spring constant are defined, and binds between the filler particles 11a and 12a. . The bond chain is a bond in which the relative position of the filler particles 11a and 12a and the potential at which force is generated by twisting, bending, and the like are defined. The filler models 11 and 12 are numerical data (including the mass, volume, diameter, initial coordinates, and the like of the filler particles 11a and 12a) for handling the filler with molecular dynamics. Numerical data of the filler models 11 and 12 is input to the computer.

  Examples of the polymer include rubber, resin, and elastomer. The polymer particle 21a is modeled by collecting a plurality of polymer atoms. The polymer particles 21a constitute a polymer particle group by aggregating a plurality of polymer particles 21a. A modifier is added to the polymer as needed to enhance the affinity with the filler. Examples of the modifier include a hydroxyl group, a carbonyl group, and a functional group of an atomic group. The polymer model 21 is modeled by filling a plurality of polymer atoms and polymer particles 21a, which are aggregates of a plurality of polymer atoms, into the model creation region A at a predetermined density. The relative position of the polymer particle 21a is specified by the bonding chain 21b between the plurality of polymer particles 21a. The binding chain 21b functions as a spring in which an equilibrium length, which is a binding distance between the polymer particles 21a, and a spring constant are defined, and restrains the polymer particles 21a. The bond chain 21b is a bond in which the relative position of the polymer particle 21a and the potential at which force is generated by twisting, bending, or the like are defined. The polymer model 21 is numerical data (including the mass, volume, diameter, initial coordinates, and the like of the polymer particle 21a) for handling the polymer by molecular dynamics. Numerical data of the polymer model 21 is input to a computer.

  Next, a method for analyzing a composite material according to the present embodiment will be described in detail. FIG. 3 is an explanatory diagram showing an example of a composite material analysis method according to the present embodiment. In FIG. 3, the space between the first filler model 11 and the second filler model 12 shown in FIG. As shown in FIG. 3, in the present embodiment, the first analysis target area A <b> 11 set in the area in the vicinity of the first filler model 11 and the second analysis target set in the area in the vicinity of the second filler model 12. The route R1-R3 of the polymer model 21 existing between the region A12 is analyzed. Here, the region in the vicinity of the first filler model 11 in which the first analysis target region A11 is set is an intermolecular force, a hydrogen bond, or the like from the first filler model 11 configured by a plurality of filler particles 11a. It is set within a range where the polymer model 21 receives the interaction. Similarly, the region in the vicinity of the second filler model 12 in which the second analysis target region A12 is set is a mutual force such as intermolecular force and hydrogen bond from the second filler model 12 constituted by the plurality of filler particles 12a. It is set within a range where the polymer model 21 receives the action.

  Each of the polymer models 21 exists in the first analysis target region A11 where one end is subjected to the interaction of the first filler model 11, and the second analysis target region A12 is subjected to the interaction of the second filler model 12 at the other end. Exists within. In addition, the polymer model 21 forms a complex three-dimensional network through cross-linking (not shown) by a plurality of polymer models 21 (not shown in FIG. 3, see FIG. 2). In the present embodiment, the polymer model 21 included in the polymer model 21 included in the polymer model 21 is extracted as the representative point P1 (first particle) in the first analysis target region A11 on one end side, and the polymer model 21 is extracted. The polymer particles 21a arranged in the second analysis target area A12 on the other end side of the other are extracted as representative points P2 (second particles). Then, by analyzing a path formed between the representative point P1 and the representative point P2 via the polymer particles 21a outside the range of the first analysis target region A11 and the second analysis target region A12 belonging to the polymer model 21. The network path R1 of the polymer model 21 formed between the first filler model 11 and the second filler model 12 can be analyzed as the shortest path.

  The first analysis target area A11 may be set by designating a predetermined distance from the center of the first filler model 11, and the first filler model 11 which is the shortest distance between the first filler model 11 and the polymer model 21. A predetermined distance from the surface may be specified and set. The first analysis target region A11 is preferably set within a range in which an interaction such as hydrogen bonding and intermolecular force between the first filler model 11 and the polymer model 21 acts. By setting the first analysis target region A11 in this way, it becomes possible to analyze the influence between the first filler model 11 and the polymer model 21 by deformation analysis or the like with high accuracy. Note that the second analysis target area A12 can be set between the second filler model 12 and the polymer model 21 in the same manner as the first analysis target area A11.

  The interaction set between the filler and the polymer is set between the filler particles, between the polymer particles, and between the filler particles and the polymer particles, and must be set for all filler particles and polymer particles. There is no. Further, the interaction between the filler particles and the polymer particles may set a chemical interaction such as an attractive force, or may set a physical interaction bonded by a chemical bond. The polymer model 21 may be composed of a plurality of types of polymer particles 21a. In this case, the polymer model 21 may set an interaction with each of a plurality of types of polymer particles 21a, and the interaction between each polymer particle 21a and the filler model 11 may be the same or different. May be. For example, the interaction between the polymer particle A and the filler particle and the interaction between the polymer particle B and the filler particle may be set as different interactions.

  In the present embodiment, the representative point P1 is set to the polymer particle 21a that is the outermost particle present at the outer edge of the first analysis target region A11, and the representative point P2 is present at the outer edge of the second analysis target region A12. It is preferable to set it to the polymer particle 21a which is the outermost particle. By setting the representative points P1 and P2 in this way, it is possible to analyze the shortest path between the representative point P1 and the representative point P2 via the polymer model 21. By analyzing this shortest path, polymer particles 21a (see, for example, point P3) present on the first filler model 11 side from the representative point P1 in the first analysis target region A11 in the polymer model 21 and the second analysis target. Overlapping calculation with a path (for example, a path between the point P3 and the point P4) between the polymer particle 21a (for example, the point P4) existing on the second filler model 12 side from the representative point P2 in the region A12. Since this can be avoided, the path between the first filler model 11 and the second filler model 12 via the polymer model 21 can be efficiently analyzed.

  In the present embodiment, the coupling length between the representative point P1, the representative point P2, the point P3, and the point P4 is the representative point without using the linear distance between the representative point P1, the representative point P2, the point P3, and the point P4. The analysis may be performed using the number of particles or the number of bonds of the polymer particle 21a interposed between P1, the representative point P2, the point P3, and the point P4. The analysis may be performed after reducing the fluctuation of the height. The temperature change analysis condition in this case includes, for example, a temperature below the glass transition point (Tg) of the created polymer model 21. Moreover, when using the bond length of the polymer model 21 for the analysis of the shortest path, the average value of the thermal fluctuation of the polymer particle 21a and the equilibrium length at the time of expansion / contraction of the bond chain 21b may be used. Thus, by analyzing the bond length between the representative point P1, the representative point P2, the point P3, and the point P4, the influence of the thermal fluctuation of the polymer model 21 can be eliminated. Therefore, the representative point P1, the representative point P2, the point P3, and It becomes possible to analyze the path between the points P4 with high accuracy. In the above-described embodiment, the example in which the shortest path R1 among the paths R1 to R3 existing between the first filler model 11 and the second filler model 12 is analyzed has been described. By specifying any of the polymer particles 21a, sub-chain paths R2 and R3 can be analyzed.

  For the point P3, for example, a predetermined number of N polymer particles 21a on the first filler model 11 side are set with respect to the representative point P1. In addition, as the point P4, for example, N polymer particles 21a on the second filler model 12 side which is a predetermined number with respect to the representative point P2 are set. In addition, the representative point P1 and the representative point P2 do not need to be set as the outermost particles of the first analysis target region A11 and the second analysis target region A12, and the inner points on the first filler model 11 and the second filler model 12 side. You may set to the polymer particle 21a which is particle | grains, and you may set between outermost particle | grains and innermost particle | grains. In addition, as the representative point P1, the representative point P2, the point P3, and the point P4, it is not always necessary to set one polymer particle 21a, and a particle group of a plurality of polymer particles 21a may be set. By setting in this way, it is possible to eliminate the influence of the polymer particles 21a mixed in the first analysis target region A11 and the second analysis target region A12 in a short time during the analysis time and perform analysis with high accuracy. It becomes. Further, the representative point P1, the representative point P2, the point P3, and the point P4 are not necessarily set in the polymer particle 21a belonging to the main chain of the polymer model 21, and the sub-chains between the crosslinking points between the polymer models 21 and the polymer model. You may set to the subchain branched from 21 main chains. The representative point P1, the representative point P2, the point P3, and the point P4 may be set in the polymer model 21 after crosslinking, or may be set in advance in the polymer model 21 before crosslinking.

  In the above-described embodiment, the example of extracting the route between the representative point P1 and the representative point P2 has been described. However, as the route, the route between the representative point P1 and the point P4, the representative point P2 and The route between the point P3 may be extracted, and even when the route between the point P3 and the point P4 is extracted, it is possible to prevent duplicate extraction of the route, so the first filler model 11 and the second filler model 12 can be efficiently analyzed with high accuracy. Further, representative points P1 and P3 are extracted as the first particle group in the first analysis target region A11, and a plurality of representative points P2 and points P4 are extracted as the second particle group in the second analysis target region A12. The paths between the representative points P1 and P3 belonging to the first particle group and the representative points P2 and P4 belonging to the second particle group may be compared and analyzed.

  FIG. 4 is an explanatory diagram showing another example of the composite material analysis method according to the present embodiment. In FIG. 4 as well, the space between the first filler model 11 and the second filler model 12 shown in FIG. In the example shown in FIG. 4, the first polymer model 21-1 and the second polymer model 21-2 are arranged between the first filler model 11 and the second filler model 12. The first polymer model 21-1 is composed of polymer particles 21-1a and bonding chains 21-1b. The second polymer model 21-2 includes polymer particles 21-2a and bonding chains 21-2b.

  In the example shown in FIG. 4, the representative points P1 and P2 and the points P3 and P4 of the first polymer model 21-1 are extracted as in FIG. In addition, the polymer particle 21-2a in the first analysis target region A11 on one end side of the second polymer model 21-2 is extracted as the representative point P5, and the second analysis on the other end side of the second polymer model 21-2. The polymer particle 21-2a in the target area A12 is extracted as the representative point P6. Then, the first path R11 between the representative point P1 and the representative point P2 is analyzed through the first polymer model 21-1, and the representative is expressed through the polymer particle 21-2a belonging to the second polymer model 21-2. The second path R21 between the point P5 and the representative point P6 is analyzed. Subsequently, by comparing the lengths of the first path R11 and the second path R21, any of the first polymer model 21-1 and the second polymer model 21-2 is the first filler model 11 and the second filler model 12. It is possible to analyze whether the shortest path between the two is included. Thereby, not only can the network of the first polymer model 21-1 and the second polymer model 21-2 formed between the first filler model 11 and the second filler model 12 be analyzed, For example, it becomes possible to analyze which of the first polymer model 21-1 and the second polymer model 21-2 is dominant in the influence on the material properties of the composite material before and after the deformation in the deformation analysis.

  In the present embodiment, the representative point P5 is set to the polymer particle 21-2a existing at the outer edge of the first analysis target region A11, and the representative point P6 is the polymer particle existing at the outer edge of the second analysis target region A12. It is preferable to set to 21-2a. By setting the representative points P5 and P6 in this way, it becomes possible to extract the shortest path between the representative point P5 and the representative point P6 via the second polymer model 21-2.

  By extracting this shortest path, the polymer particles 21-2a existing on the first filler model 11 side from the representative point P5 in the first analysis target region A11 in the second polymer model 21-2 (see, for example, the point P7) ) And the polymer particle 21-2a (for example, point P8) existing on the second filler model 12 side from the representative point P6 in the second analysis target region A12 (for example, between the point P7 and the point P8) Therefore, it is possible to efficiently analyze the path between the first filler model 11 and the second filler model 12 via the first polymer model 21.

  In the example shown in FIG. 4, the example of extracting the route between the representative point P5 and the representative point P6 has been described. However, as the route, the route between the representative point P5 and the point P8, the representative point P6. And a route between point P7 and a route between point P7 and point P8 may be extracted. Even in such a case, it is possible to prevent redundant extraction of routes, so that the route between the first filler model 11 and the second filler model 12 can be efficiently analyzed with high accuracy. It becomes possible. Note that the coupling lengths between the representative point P5, the representative point P6, the point P7, and the point P8 can be measured in the same manner as the representative point P1, the representative point P2, the point P3, and the point P4.

  In the example shown in FIG. 4, the first polymer particles belonging to the group of polymer particles 21-1a of the first polymer model 21-1 partially existing in the first analysis target region A11, and the second analysis target region A plurality of paths between the second polymer particle group belonging to the polymer particle 21-2a group of the plurality of second polymer models 21-2 partially existing in A12 may be extracted. Examples of the path extracted in this case include a path between the representative point P1 and the representative point P6, a path between the representative point P2 and the representative point P5, a path between the point P3 and the representative point P6, Examples include a path between the point P4 and the representative point P5, a path between the representative point P1 and the point P8, a path between the representative point P2 and the point P7, and the like. By extracting and analyzing a plurality of paths in this way, the shortest path R11 that exists between the first analysis target area A11 and the second analysis target area A12 becomes the first polymer model 21-1. It becomes possible to analyze belonging. Thereby, it is also possible to analyze which of the first filler model 11 and the second filler model 12 contributes to the influence of stress strain in the deformation analysis or the like of the analysis model 1.

  Thus, according to the present embodiment, the polymer model 21, the first filler model 11, and the first filler model 11 in the analysis target area A11 in the vicinity of the first filler model 11 and the analysis target area A12 in the vicinity of the second filler model 12. It is possible to analyze the path generated by the interaction with the two filler model 12 with high accuracy. Thereby, as shown in FIG. 5, in the actual composite material, a plurality of polymer models 21-1, 21-2, 21-3 are interposed between the pair of the first filler model 11 and the second filler model 12. ... Even when 21-N exists, the polymer particles 21 included in the shortest path R11 between the first filler model 11 and the second filler model 12 are the first polymer model 21-1. Can be specified. Therefore, in the deformation analysis or the like of the composite material, it is possible to specify that the first polymer model 21-1 included in the shortest path R11 has the greatest influence on the material properties of the composite material compound. Further, by analyzing the path between the first filler model 11 and the second filler model 12, information on the polymer particles 21a included between the representative point P1 and the representative point P2 and the representative point P1 and the representative point P2 are obtained. It is also possible to analyze the shape of the path between the first filler model 11 and the second filler model 12, and to determine the distance between the first filler model 11 and the second filler model 12.

  FIG. 6 is a diagram showing an example of representative point setting in another example of the composite material analysis method according to the present embodiment. As shown in FIG. 6, the representative point P1 and the representative point P2 are not necessarily set to the polymer particle 21a that is a particle in the first analysis target region A11, and are at a predetermined distance from the center point P of the filler model 11. It may be set. In the example shown in FIG. 6, the polymer model 21 arranged in the first analysis target area A11 has one end folded back in the first analysis target area A11 and the end arranged outside the first analysis target area A11. . In such a case, when a predetermined position of the polymer model 21 is set from the center point P of the filler model 11, two representative points P11 and P12 are set for the polymer particles 21a existing at equal distances L1 and L2. The By analyzing in this way, it is also possible to analyze whether or not the polymer model 21 has a folded structure in the first analysis target region A11.

  FIG. 7 is an explanatory diagram for specifying the range of the analysis target region in the composite material analysis method according to the present embodiment. As shown in FIG. 7, in the present embodiment, it is not always necessary to designate the polymer particles 21a in the entire region of the first analysis target region A11 of the first filler model 11 as the analysis target. As the analysis target range of the polymer particles 21a in the first analysis target region A11, for example, a region projected on the second filler model 12 paired with the first filler model 11 may be designated as the specific region A111. A range in which the vector of the polymer particle 21a is equal to or less than the predetermined angle θ with respect to the vector between the center point P of the first filler model 11 and the center point P of the second filler model 12 may be designated as the specific region A112. .

  In the present embodiment, the polymer particles 21a to be analyzed in the first analysis target region A11 of the first filler model 11 are the polymer particles 21a in the first analysis target region A11 and the second analysis target region. A threshold value of a predetermined bond length, bond number, and linear distance between the polymer particles 21a in A12 may be provided and specified. By designating the polymer particles 21a to be analyzed in this way, the number of polymer particles 21a designated as analysis objects can be reduced, so that arithmetic processing is facilitated.

  In the present embodiment, the shortest path between the representative point P1 and the representative point P2 of the polymer model 21 may be analyzed in consideration of the periodic boundary condition of the analysis model 1. FIG. 8 is an explanatory diagram of periodic boundary conditions in the analysis model 1. As shown in FIG. 8, the analysis model 1 includes a pair of first filler model 11 and second filler model 12, and a polymer model 21 existing between the first filler model 11 and the second filler model 12. It exists as an equivalent model repeatedly over a plurality of areas AX, AY included in the model creation area A. For this reason, for example, when analyzing the shortest path of the coupling length between the pair of adjacent first filler model 11 and second filler model 12, the first filler model 11 and the second filler model in the region AX. In addition to the polymer model 21 between 12, there is a polymer model 21B that exists between the first filler model in the region 3 and the first filler model 11 in the region AY. The total length of the polymer model 21B is a length obtained by adding the polymer model 21B1 and the polymer model 21B2 in the region AX. Here, considering that the region A1 and the region A2 are equivalent models, the total length of the polymer model 21B exists within the region AX corresponding to the total length of the polymer model 21B1 in the region AX and the polymer model 21B2. The total length of the polymer model 21C is added. Thus, by comparing the paths of the polymer model 21 existing between the first filler model 11 and the second filler model 12 in the region AX, it is possible to easily perform the arithmetic processing.

  In the present embodiment, the first distance between the representative point P1 and the representative point P2 of the polymer particle 21a at the first analysis time of the composite material analysis model 1 is different from the first analysis time. A path between the representative point P1 and the second distance between the representative points P2 in the analysis time may be analyzed. By analyzing in this way, it is also possible to analyze a change in the path between the representative point P1 and the representative point P2 due to the movement of the polymer particle 21a in a certain period.

  Moreover, there is no restriction | limiting in particular as a search method of the shortest path | route of the polymer model 21, A Bellman-Ford method, Dijkstra method, A * algorithm, etc. can be used.

  Examples of the interaction set between the polymer fillers include filler particles, polymer particles, and between filler particles and polymer particles. The interaction does not need to be set for all of these, and can be set as needed. The interaction between the filler models 11 and 12 and the polymer model 21 may set an interaction such as a chemical attractive force such as an intermolecular force and a hydrogen bond, and the filler particles 11a and 12a and the polymer particle 21a Physical interactions such as the coupling between them may be set. When the polymer model 21 is composed of a plurality of types of polymer particles 21a, the above-described chemical and physical interaction may be set between the plurality of types of polymer particles 21a. Further, the interaction between the plurality of types of polymer particles 21a and the filler particles 11a and 12a is not necessarily set to the same interaction. For example, the interaction between the polymer particles 21aA and the filler particles 11a and 12a The interaction and the interaction between the polymer particles 21aB and the filler particles 11a and 12a may be different from each other. Examples of numerical analysis include relaxation analysis, extension analysis, temperature change analysis, and transformer analysis. In addition, when performing an extension analysis, it is preferable to include at least an undeformed state in the evaluation time. Thereby, the number of particles peeled off during the extension process can be evaluated by comparing the analysis result in the evaluation time of the non-deformed state with the analysis result after the extension analysis.

  In the composite material according to the present embodiment, it is preferable to visualize at least one of the polymer particle 21a and the bonding chain 21b included in the path between the representative point P1 and the representative point P2 of the polymer particle 21a. Thereby, it becomes possible to easily confirm the path R1 of the polymer particle 21a between the first filler particle 11 and the second filler particle 12. Visualization of the polymer particles 21a and the bonding chains 21b may be, for example, by coloring all the polymer particles 21a and the bonding chains 21b, or by coloring some of the polymer particles 21a and the bonding chains 21b for visualization. The area may be made transparent. Further, the visualization of the polymer particles 21a and the bonding chains 21b may be performed by designating the same polymer particles 21a and bonding chains 21b for each of a plurality of different analysis times, and for each of a plurality of different analysis times of each other. The polymer particles 21a and the bonding chains 21b may be visualized. Moreover, it is not always necessary to visualize only the polymer particles 21a and the bonding chains 21b, the filler particles 11a may be visualized, and a partial region of the analysis model 1 may be visualized.

  Further, the composite material analysis method according to the present embodiment includes a histogram of the path of the polymer model 21 existing between the first filler model 11 and the second filler model 12 obtained by the composite material analysis method described above, and By comparing the time history of a specific path of the polymer model 21 with a mechanical response curve such as a stress strain curve, the relationship between the mechanical response and the path of the polymer model 21 can be evaluated. In the present embodiment, a plurality of first polymer models 21-1 and a plurality of second polymer models 21-2 having parameters different from those of the first polymer model 21-1 are created as the polymer model 21. You may analyze and evaluate the path | route of the representative point of the polymer model 21-1 and the 2nd polymer model 21-2. By analyzing in this way, the change of the distance between the 1st polymer model 21-1 and the 2nd polymer model 21-2 and the 1st filler model 11 and the 2nd filler model 12 accompanying the change of the parameter of a polymer model. Can also be analyzed.

  Next, the composite material analysis method and the composite material analysis computer program according to the present embodiment will be described in more detail. FIG. 9 is a functional block diagram of an analysis apparatus that executes the composite material analysis method according to the present embodiment.

  As shown in FIG. 9, the analysis method of a composite material according to the present embodiment is realized by an analysis device 50 that is a computer including a processing unit 52 and a storage unit 54. This analysis device 50 is electrically connected to an input / output device 51 having an input means 53. The input means 53 processes various physical property values of the polymer and filler for which a composite material analysis model is to be created, the actual measurement result of the extension test result using the composite material containing the polymer and filler, and the boundary conditions in the analysis. Input to the unit 52 or the storage unit 54. As the input means 53, for example, an input device such as a keyboard and a mouse is used.

  The processing unit 52 includes, for example, a central processing unit (CPU: CentralL1 Processing Unit) and a memory. The processing unit 52 reads a computer program from the storage unit 54 and develops it in a memory when executing various processes. The computer program expanded in the memory executes various processes. For example, the processing unit 52 expands data relating to various processes stored in advance from the storage unit 54 to an area allocated to itself on the memory as necessary, and analyzes the composite material based on the expanded data. Various processes relating to composite material analysis using a model and a composite material analysis 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 is based on data stored in the storage unit 54 in advance, and the number of particles, the number of molecules, and the molecular weight of the composite material such as filler and polymer when creating the composite material analysis model 1 by the molecular dynamics method. , Molecular chain length, number of molecular chains, branching, shape, size, reaction time, reaction conditions, arrangement of components such as the number of molecules included in the model for analysis to be created, setting and number of calculation steps, etc. The initial conditions of various calculation parameters such as the coarse-grained model and the interaction between molecular chains are set.

  As calculation parameters for adjusting the interaction between the filler particles 11a and the interaction between the polymer particles 21a, σ and ε of Leonard-Jones potential expressed 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 to a long distance. It is preferable that the interaction parameter between the filler particles 11a and the interaction between the polymer particles 21a are sequentially reduced until the interaction between the filler particles 11a and the interaction between the polymer particles 21a reach a constant value. By gradually bringing the σ and ε of the Leonard-Jones potential closer to the original values from large values, it is possible to approach the particles at a gentle speed that does not lead the molecule to an unnatural state. Further, by gradually reducing the cut-off distance, the attractive force and the repulsive force can be adjusted within an appropriate range.

  The condition setting unit 52b sets various analysis conditions such as cross-linking analysis, various numerical analyzes such as relaxation analysis, extension analysis, temperature change analysis, and transformer analysis. The analysis unit 52c performs a cross-linking analysis of the polymer model 21 and various numerical analyzes of the analysis model 1 based on the analysis conditions set by the condition setting unit 52b. The analysis unit 52 c sets the first analysis target area A <b> 11 around the first filler model 11, and sets the second analysis target area A <b> 12 around the second filler model 12. The analysis unit 52c sets a representative point P1 or the like for the polymer particle 21a in the first analysis target area A11, and sets a representative point P2 or the like for the polymer particle 21a in the second analysis target area A12. And the analysis part 52c shows the path | route between the representative point P1 of the specific polymer model 21 in which a part exists in 2nd analysis object area | region A12 set around the 2nd filler model 12, and the representative point P2. To analyze.

  The storage unit 54 is a non-volatile memory that is a readable recording medium such as a hard disk device, a magneto-optical disk device, a flash memory, and a CD-ROM, and a read / write operation such as a RAM (Random Access Memory). A volatile memory which is a possible recording medium is appropriately combined.

  In the storage unit 54, data on fillers such as rubber carbon black, silica, and alumina, which are data for creating a model for analysis of a composite material to be analyzed via the input means 53, rubber, resin, and elastomer Such as polymer data, stress strain curves that are physical quantity history set in advance, a method for creating a composite material analysis model according to the present embodiment, a computer program for realizing a composite material analysis method, and the like. Yes. This computer program may be capable of realizing the composite material analysis method according to the present embodiment in combination with a computer program already recorded in a computer or computer system. The “computer system” here includes hardware such as an OS (Operating System) and peripheral devices.

  The display means 55 is a display device such as a liquid crystal display device. The storage unit 54 may be 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 including the input / output device 51.

  Next, referring again to FIG. The composite material analysis method 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 in a predetermined model creation region A and creates a filler model 11 (step ST11). As shown in FIG. 2, the uncrosslinked polymer model 21 is formed by connecting a plurality of polymer particles 21a with a bonding chain 21b. Here, the model creation unit 52a creates a plurality of filler models 11 and a plurality of polymer models 21 as necessary. Next, the model creation unit 52 a creates the composite material analysis model 1 by placing the uncrosslinked polymer model 21 in the created filler model 11. Here, the model creation unit 52a performs the balancing calculation after setting the initial conditions. In the equilibration calculation, molecular dynamics calculation is performed at a predetermined temperature, density, and pressure for a predetermined time for various components after the initial setting to reach an equilibrium state. The model creation unit 52a includes the polymer particles 21a and the bonding chains 21b in the model creation region A for creating a composite material analysis model set in the calculation region after the initial condition setting and equilibration calculation processing. A filler model 11 including a polymer model 21 and filler particles 11a is created. Moreover, the model creation part 52a may mix | blend modifiers, such as a hydroxyl group, a carbonyl group, and a functional group of an atomic group which raise affinity with a filler to a polymer as needed.

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

  Next, the analysis part 52c performs a bridge | crosslinking analysis in the uncrosslinked polymer model in the analysis model 1 of a composite material, and produces a crosslinking point (step ST12). Here, the model creation unit 52a identifies predetermined polymer particles 21a in the uncrosslinked polymer model 21, and creates a crosslinking point. As a result, in the composite material analysis model 1, a large polymer model 21 after crosslinking is created by the plurality of polymer models 21. Here, the term “crosslinking” refers to forming a polymer model 21 including polymer particles 21a formed by connecting three or more bonding chains 21b.

  Next, the analysis unit 52c sets the interaction in the analysis model 1 after the bridge analysis and performs various numerical analyzes (step ST13). Examples of the interaction here include the filler particles 11a, the polymer, and the like. The interaction between the particles 21a, the interaction between the filler particles 11a and the polymer particles 21a, and the interaction in the state where the filler particles 11a and the polymer particles 21a are bonded by a bonding chain are mentioned, but it is not necessary to set all of them. . Moreover, when the polymer model 21 contains a plurality of types of polymer models, the analysis unit 52c may be set between the polymer particles 21a, the filler particles 11a, and the polymer particles 21a constituting each polymer model 21. . Further, in this case, the analysis unit 52c, for example, according to the type of the polymer model 21 to be created, for example, the first mutual between the polymer particle 21a and the filler particle 11a constituting the first polymer model 21. The action and the second interaction between the polymer particles 21a constituting the second polymer model 21 and the filler particles 11a may be set as different interactions. As numerical analysis, relaxation analysis, extension analysis, temperature change analysis, transformation by molecular dynamics method using the model 1 for analysis of a composite material including the filler model 11 and the polymer model 21 created by the model creation unit 52a. Numerical analysis by motion analysis such as analysis and deformation analysis such as shear analysis can be given. The analysis unit 51c also acquires various physical quantities such as a nominal displacement obtained by calculating a motion displacement and a nominal stress or a motion displacement obtained as a result of the motion analysis by numerical analysis. By such numerical analysis, the state of the segment such as the bond length and polymer particle speed of the entire analytical model, the speed or bond length between the crosslink points and the free end, and physical quantities such as orientation, which change with the analysis time, are changed by the analysis time. The relationship between the numerical value representing the strain and 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 changing at each analysis time, and the pressure or analysis time, and the polymer changing at every analysis time Since the relationship between the numerical value representing the state change of the segment such as the bond length of the molecule and the polymer particle velocity and the temperature or the analysis time can be evaluated, the local molecular state change of the polymer molecule can be analyzed in more detail.

  Next, the analysis unit 52c sets an analysis target region around the filler model 11 of the analysis model 1 after numerical analysis (step ST14). Here, the analysis unit 52c sets a range in which the polymer model 21 is affected by the interaction by the filler model 11 as an analysis target region. Next, the analysis unit 52c converts the polymer particles 21a of the specific polymer model 21 partially existing in the first analysis target region A11 set around the first filler model 11 into second particles (for example, representative points). P1), the second polymer particle 21a of the specific polymer model 21 partially existing in the second analysis target region A12 set around the second filler model 12 different from the first filler model 11 It is set as a particle (for example, representative point P2), and the path between the representative point P1 and the representative point P2 is analyzed (step ST15). Here, the analysis unit 52c sets the representative point P1 (first particle) to the polymer particle 21a which is the outermost particle present on the outer edge of the first analysis target region A11, and sets the representative point P2 (second particle) to the first. 2 You may set to the polymer particle 21a (2nd particle) which is the outermost particle which exists in the outer edge of analysis object area | region A12. By setting the representative points P1 and P2 in this way, the analysis unit 52c can analyze the shortest path between the representative point P1 and the representative point P2 via the polymer model 21. Then, by analyzing this shortest path, the analysis unit 52c causes the polymer particles 21a existing on the first filler model 11 side from the representative point P1 in the first analysis target area A11 in the polymer model 21 and the second analysis target. Since it is possible to avoid overlapping calculation with the path between the polymer particle 21a existing on the second filler model 12 side from the representative point P2 in the region A12, the first filler model 11 and the first filler model 11 via the polymer model 21 can be avoided. It is possible to efficiently analyze the path between the two filler models 12. In addition, the analysis unit 52c may set N polymer particles 21a on the first filler model 11 side, which is a predetermined number from the representative point P1, as the first particle, and the second particle may be set with respect to the representative point P2. Alternatively, a predetermined number N of polymer particles 21a on the second filler model 12 side may be set. The analysis unit 52c does not need to set the representative point P1 and the representative point P2 as the outermost particles of the first analysis target region A11 and the second analysis target region A12, and the first filler model 11 and the second filler model 12 are not required. It may be set to the polymer particle 21a which is the re-inner particle on the side, or may be set between the outermost particle and the innermost particle. Furthermore, the analysis unit 52c does not necessarily need to set one polymer particle 21a as the first particle and the second particle, and may set a particle group of a plurality of polymer particles 21a. By setting in this way, it is possible to eliminate the influence of the polymer particles 21a mixed in the first analysis target region A11 and the second analysis target region A12 in a short time during the analysis time and perform analysis with high accuracy. It becomes. The analysis unit 52c does not necessarily set the first particle and the second particle as the polymer particle 21a belonging to the main chain of the polymer model 21, and the sub-chain between the crosslinking points between the polymer models 21 and the polymer model 21 You may set to the subchain of the free end chain branched from the main chain. The analysis unit 52c may set the first particle and the second particle in the polymer model 21 after crosslinking, or may be set in advance in the polymer model 21 before crosslinking. Next, the analysis unit 52 c stores the analysis result of the analyzed composite material in the storage unit 54.

  The analysis unit 52c preferably analyzes the path length between the representative point P1 and the representative point P2 that is the path length between the first particle and the second particle. As a result, the distance between the representative point P1 and the representative point P2 can be analyzed, and the relationship between the material specification (hysteresis) such as energy loss accompanying the deformation of the composite material and the nanostructure of the composite material. Can be further clarified. Moreover, it is preferable that the analysis part 52c analyzes the shortest path | route between the representative point P1 and the representative point P2 used as the shortest distance between 1st particle | grains and 2nd particle | grains. Thereby, the analysis method of the composite material can analyze the shortest path that contributes most to the interaction between the first filler model 11 and the second filler model 12, and the first and second particles of the polymer model 21 It is possible to prevent duplication analysis of routes other than the shortest route between (for example, a route between the representative point P1 and the point P4). As a result, the material characteristics of the composite material can be analyzed more efficiently and with high accuracy, and the polymer model network between the filler models 11 and 12 can be analyzed efficiently.

  The analysis unit 52c includes a first polymer particle group belonging to a plurality of polymer models 21 partially existing in the first analysis target region A11 and a plurality of polymer models partially existing in the second analysis target region. A plurality of paths between the second polymer particle group belonging to 21 are extracted, and the polymer model 21 of the shortest path existing in the first analysis target area A1 and the second analysis target area A2 is analyzed. It is preferable to do. Thereby, the analysis method of a composite material is between the 1st filler model 11 and the 2nd filler model 12 among the several polymer models 21 interposed between the 1st filler model 11 and the 2nd filler model 12. The polymer model 21 belonging to the shortest path interposed can be analyzed. As a result, the composite material analysis method can more efficiently analyze the polymer network between the first filler model 11 and the second filler model 12.

  Furthermore, the analysis unit 52c extracts a plurality of first particles in the first analysis target region A1 of the specific polymer model 21 to form a first particle group, and a plurality of second particles in the second analysis target region A2. It is preferable to extract the second particle group and analyze the paths between the plurality of first particles belonging to the first particle group and the plurality of second particles belonging to the second particle group. Thereby, since the analysis method of a composite material can analyze the several path | route of the specific polymer model 21 between the 1st filler model 11 and the 2nd filler model 12, the 1st filler model 11 and the 2nd It becomes possible to analyze the polymer network between the filler model 12 more efficiently.

  The analysis unit 52c preferably analyzes the path using at least one of the number of bonds and the number of particles of the polymer particles 21a of the polymer model 21 between the first particles and the second particles. Thereby, the analysis method of the composite material can reduce the influence of the thermal fluctuation of the polymer particles 21a at the time of analyzing the path, so that the path can be analyzed with higher accuracy.

  Furthermore, it is preferable that the analysis unit 52c analyze the path between the first particle and the second particle by changing the analysis model 1 to a low temperature state by temperature change analysis. Thereby, the analysis method of the composite material can reduce the influence of the thermal fluctuation of the polymer particles 21a at the time of analyzing the path, so that the path can be analyzed with higher accuracy.

  The analysis unit 52c extracts the first particles of the polymer model 21 from the first specific area A111 belonging to the first analysis target area A1, and the polymer model from the second specific area A112 belonging to the second analysis target area A2. It is preferable to extract 21 second particles. Thereby, since the analysis method of a composite material can reduce the area | region required for extraction of 1st particle | grains and 2nd particle | grains, it becomes possible to analyze the path | route between 1st particle | grains and 2nd particle | grains still more efficiently. Become.

  Furthermore, the analysis unit 52c includes a first path between the first particle and the second particle in the first analysis time, and a gap between the first particle and the second particle in the second analysis time different from the first analysis time. It is preferable to analyze the second path. Thereby, since the analysis method of a composite material can analyze the path | route between the 1st particle and the 2nd particle in several analysis time, it is possible to analyze the change in the time example of the model 1 for composite material analysis. It becomes. As a result, the composite material analysis method, for example, in extension analysis, can analyze path changes due to extension of the polymer model, and in relaxation analysis, the number of data obtained by relaxation analysis increases. The accuracy is further improved.

  Moreover, it is preferable that the analysis part 52c visualizes the particle | grains or coupling | bonding contained in the path | route between 1st particle | grains and 2nd particle | grains. Thereby, the analysis method of a composite material can confirm the shape of the path | route of the polymer model 21 between the 1st filler model 11 and the 2nd filler model 12. FIG. In addition, the composite material analysis method visualizes the first filler model 11 in the first analysis target area A1 and the second filler model 12 in the second analysis target area A2 together with the polymer model 21, thereby making the polymer model 21 The arrangement of the path between the first filler model 11 and the second filler model 12 can be confirmed.

  Furthermore, the analysis unit 52c may create a first filler model and a second filler model that are created by the model creation unit 52a and have different parameters, and analyze the path of the created polymer model 21. Thereby, the analysis method of the composite material is such that the filler shape such as the strength of interaction, volume fraction, and aggregate structure between the polymer model 21 and the first filler model 11 and the second filler model 12 is the polymer model 21. The impact can be evaluated.

  Moreover, the analysis part 52c may perform the analysis of the path | route using the model 1 for analysis in multiple times, and may analyze the change of the path | route for every frequency | count. Thereby, the analysis method of a composite material can analyze the influence which the deformation | transformation of the model 1 for analysis by deformation | transformation analysis etc. has on the motion of the polymer model 21 in the vicinity of the first filler model 11 and the second filler model 12.

(Example)
Next, examples performed for clarifying the effects of the present invention will be described. In addition, this invention is not limited at all by the following examples.

  The inventors of the present invention have prepared a first analysis model of a composite material including a filler model created using carbon, which is a model for analyzing a compound of two types of composite materials having different mechanical responses, and silica. A second analysis model of the composite material including the filler model was created, and the polymer model network in an equilibrium state between the created first analysis model and the second analysis model was analyzed and evaluated. The contents examined by the inventors will be described below.

  FIG. 10 is a diagram illustrating a stress-strain curve of a composite material analysis model according to an embodiment of the present invention. FIG. 11 illustrates a composite material analysis model path and the number of paths according to the embodiment of the present invention. It is a figure which shows the histogram of these relationships. As shown in FIG. 10, when the stress-strain curves of the first analysis model 101 and the second analysis model 102 are compared, an increase in strain accompanying an increase in stress is applied to the first analysis model 101 (see the solid line). On the other hand, it can be seen that the second analysis model 102 (see the dotted line) is relatively small. This result shows that the filler model carbon used in the first analysis model 101 is relatively interacted with the filler model silica used in the second analysis model 102 between the polymer model and the filler model. Therefore, in the first analysis model 101, the polymer model is strongly attracted to the filler model with respect to the second analysis model 102, and the increase in strain accompanying the increase in stress is increased. This is thought to be because the network of was different.

  As shown in FIG. 11, when the paths and the number of paths of the first analysis model 101 and the second analysis model 102 are compared, the number of paths associated with the increase in the path is the first with respect to the second analysis model 102. It can be seen that the analysis model 101 decreases relatively larger. This result shows that the filler model carbon used in the first analysis model 101 is relatively interacted with the filler model silica used in the second analysis model 102 between the polymer model and the filler model. Therefore, in the first analysis model 101, the polymer model is strongly attracted around the filler model with respect to the second analysis model 102, the path is short, and the number of paths is increased. The polymer network is thought to be different.

  Thus, according to the above-described embodiment, the filler shape and the filler can be obtained by changing the filler type used as the filler model and changing the interaction between the filler model and the polymer model to create the analysis model. It can be seen that a stress-strain curve reflecting the interaction between the filler model based on the particle aggregation structure and the like and the polymer model and a histogram of the relationship between the path and the number of paths can be obtained. Thereby, according to this Embodiment, it becomes possible to analyze accurately the material characteristic of the composite material based on the path | route which changes with interaction between a filler model and a polymer model.

  As described above, according to the composite material analysis method according to the above-described embodiment, the composite material based on the path generated by the interaction between the polymer model and the filler model in the analysis target region in the vicinity of the filler model. Since the mechanical characteristics can be analyzed with high accuracy, the material characteristics of the composite material can be analyzed with high accuracy. It is also possible to analyze the information on the polymer particles contained between the first particles and the second particles and the shape of the path between the first particles and the second particles. As a result, it becomes possible to further clarify the relationship between the material identification (hysteresis) such as energy loss accompanying the deformation of the composite material and the mechanism of the nanostructure of the composite material. This enables detailed analysis of the rise of the vehicle and accelerates the development of fuel-efficient tires.

DESCRIPTION OF SYMBOLS 1,101,102 Analysis model 11 1st filler model 12 2nd filler model 11a, 12a Filler particle 21 Polymer model 21a Polymer particle 21b Bond chain 50 Analyzing device 51 Input / output device 52 Processing unit 52a Model creation unit 52b Condition setting unit 52c Analysis unit 53 Input unit 54 Storage unit 55 Display unit A Model creation region A11 First analysis target region A12 Second analysis target region

Claims (13)

A composite material analysis method using a composite material analysis model created by a molecular dynamics method using a computer,
A first step of creating a model for analysis of a composite material including a plurality of polymer models modeling a polymer by a plurality of polymer particles and a plurality of filler models modeling a filler;
A second step of crosslinking the polymer model by crosslinking analysis;
A third step of setting an interaction in the analysis model after the bridge analysis and performing a numerical analysis;
A fourth step of setting an analysis target region around the filler model of the analysis model after numerical analysis;
A first particle belonging to a particle group of a specific polymer model partially existing in the first analysis target region set around the first filler model, and a second filler model that is different from the first filler model And a fifth step of analyzing a path between the second particle belonging to the particle group of the specific polymer model partially existing in the second analysis target region set to Material analysis method.   In the fifth step, a first polymer particle group belonging to a plurality of the polymer models partially existing in the first analysis target region, and a plurality of the polymers partially existing in the second analysis target region A plurality of paths between the second polymer particles belonging to the model are extracted, and the plurality of paths of the polymer model existing between the first analysis target region and the second analysis target region are extracted. The method for analyzing a composite material according to claim 1, wherein analysis is performed.   The composite material analysis method according to claim 1, wherein in the fifth step, a path length between the first particles and the second particles is analyzed.   The composite material analysis method according to claim 1, wherein in the fifth step, a shortest path between the first particles and the second particles is analyzed.   In the fifth step, a plurality of the first particles of the specific polymer model are extracted as the first particle group, and a plurality of the specific polymer models are extracted as the second particle group. The composite material analysis method according to claim 1, wherein paths between the plurality of first particles belonging to the first particle group and the plurality of second particles belonging to the second particle group are each analyzed.   The path is analyzed using at least one of the number of bonds and the number of particles of the polymer model between the first particles and the second particles in the fifth step. The method for analyzing a composite material according to any one of the above.   The said 5th step WHEREIN: The path | route between 1st particle | grains and said 2nd particle | grains is analyzed by making the said model for analysis into a low-temperature state by temperature change analysis, The any one of Claim 1-6 Analysis method for composite materials.   In the fifth step, the first particles are extracted from the first specific region belonging to the first analysis target region, and the second particles are extracted from the second specific region belonging to the second analysis target region. The method for analyzing a composite material according to any one of claims 1 to 7.   In the fifth step, the first particle set in the first analysis time and the first particle set in the second analysis time different from the first analysis time and the first path between the first particle and the second particle set in the first analysis time. The analysis method of the composite material of any one of Claims 1-8 which each analyzes the 2nd path | route between a 2nd particle | grain and the said 2nd particle | grain.   The composite material analysis method according to any one of claims 1 to 9, further comprising visualizing at least one of the particles and bonds included in a path between the first particles and the second particles. . In the first step, creating a first polymer model and a second polymer model having different parameters as the polymer model,
11. The method for analyzing a composite material according to claim 1, wherein, in the fifth step, the path of the first polymer model and the second polymer model is analyzed and evaluated.   The composite material according to any one of claims 1 to 11, wherein in the fifth step, the analysis of the path using the analysis model is executed a plurality of times to evaluate a change in the path for each number of times. Analysis method.   A computer program for analyzing a composite material, which causes a computer to execute the method for analyzing a composite material according to any one of claims 1 to 12.

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