JP2016024177A - Method for creating model for specific substance analysis, computer program for creating model for specific substance analysis, method for simulating specific substance and computer program for simulating specific substance - Google Patents

Abstract

PROBLEM TO BE SOLVED: To provide a method for creating a model for specific substance analysis, a computer program for creating a model for specific substance analysis, a method for simulating a specific substance and a computer program for simulating a specific substance each of which enables a model for arbitrary shape analysis to be created and influence of the shape of the specific substance on material characteristics to be accurately analyzed.SOLUTION: The method for creating a model for specific substance analysis includes: a first step ST1 of setting a modeling region; a second step ST2 of setting a particle arrangement region which includes the whole of the modeling region and in which particles are arranged in the modeling region; a third step ST3 of arranging particles in the particle arrangement region at a specific density; and a fourth step ST4 of creating a specific substance model by linking the particles to each other, the particles being arranged in the modeling region in the particle arrangement region.SELECTED DRAWING: Figure 7

Description

  The present invention relates to a method for creating a model for analyzing a specific substance, a computer program for creating a model for analyzing a specific substance, a simulation method for a specific substance, and a computer program for simulating a specific substance. The present invention relates to a method for creating a model for analyzing a specific substance that can analyze the effects on the computer, a computer program for creating a model for analyzing a specific substance, a simulation method for a specific substance, and a computer program for simulating a specific substance.

  Conventionally, a method for creating a model of a polymer material including a modified polymer and a filler used for automobile tires has been proposed (see, for example, Patent Document 1). In this model creation method, the interaction between the modified polymer and the filler is made larger than the interaction between other particles, and the modified polymer and the filler are dispersed in the polymer material. Then, the interaction between the modified polymer and the filler is made smaller than the interaction between other particles, and the terminal of the modified polymer and the filler are reacted to create a model for analyzing the polymer material.

JP 2012-177609 A

  By the way, in a rubber material containing a polymer and carbon black as a filler, the carbon black aggregates in the rubber, and a filler structure having a complicated shape that greatly affects the material properties of the rubber compound may be formed. In order to accurately analyze the shape of the material characteristics of the rubber material on which such a filler structure is formed, it is necessary to create a filler model corresponding to the shape of the filler structure. However, with the conventional method for creating an analysis model, it is difficult to create a filler model having a complicated shape, and the material characteristics of the composite material may not always be sufficiently analyzed.

  The present invention has been made in view of such circumstances, and an analysis model of a specific substance that can create an analysis model of an arbitrary shape and can accurately analyze the influence of the shape of the specific substance on material properties is provided. It is an object to provide a creation method, a computer program for creating a model for analyzing a specific substance, a simulation method for a specific substance, and a computer program for simulation of a specific substance.

  The method for creating a model for analyzing a specific substance of the present invention is a method for creating a model for analyzing a specific substance by using a computer to create a model for analyzing the influence of the shape of the specific substance on material properties by molecular dynamics. A method comprising: a first step of setting a modeling region for modeling the specific substance; and a region including the entire modeling region, the particle including an atom and an aggregate of the atoms in the region A second step of setting a particle arrangement region for arranging particles, a third step of arranging the particles at a specified density in the particle arrangement region, and the particles arranged in the modeling region in the particle arrangement region And a fourth step of creating a model of the specific substance by combining them with each other.

  According to this method for creating an analysis model for a specific substance, a modeling area of an arbitrary shape is designated according to the shape of the specific substance to be analyzed, so an analysis model for a specific substance having a complicated shape such as a filler Can be created accurately. As a result, an analysis model having an arbitrary shape can be created, so that a method for creating a model for analyzing a specific substance that can accurately analyze the material characteristics of the specific substance can be realized. In addition, since the particles arranged in the modeling region corresponding to the shape of the specific substance to be created in the particle arrangement region are combined, the number of particles to be combined is reduced compared to the case where particles are arranged in the entire calculation region. Therefore, it becomes possible to create a model for analyzing a specific substance having a complicated shape.

  In the method for creating a model for analyzing a specific substance of the present invention, in the third step, when the interparticle distance between the particles arranged in the modeling region is equal to or less than a predetermined range distance, It is preferable to define a potential at which an interaction occurs between particles. In the third step, when the inter-particle distance between the particles arranged in the particle arrangement region is equal to or less than a predetermined range, a potential for causing an interaction between the particles may be defined. preferable. This method makes it possible to apply repulsive force between particles of a specific substance, so that the dispersion state of particles can be changed, an analysis model can be created with a smaller number of particles, and calculation efficiency is improved. .

  In the method for creating a model for analyzing a specific substance of the present invention, in the fourth step, it is preferable that only the particles at the outer edge in the particle arrangement region are coupled to each other. This method can reduce the number of particle bonding points required to create the analysis model, and thus can reduce the calculation time required for the arithmetic processing.

  In the method for creating a model for analyzing a specific substance of the present invention, the specific substance is preferably a filler. By this method, a filler model having a complicated shape can be arbitrarily created. Therefore, it is possible to accurately evaluate the influence of the shape of the filler model in the polymer material on the material characteristics.

  A computer program for creating a model for analyzing a specific substance according to the present invention causes a computer to execute the method for creating a model for analyzing a specific substance.

  According to this computer program for creating a model for analysis of a specific substance, a modeling area of an arbitrary shape is specified according to the shape of the specific substance to be analyzed, so analysis of a specific substance having a complicated shape such as a filler It is possible to accurately create a model for use. As a result, an analysis model having an arbitrary shape can be created, so that a method for creating a model for analyzing a specific substance that can accurately analyze the material characteristics of the specific substance can be realized. In addition, since the particles arranged in the modeling region corresponding to the shape of the specific substance to be created in the particle arrangement region are combined, the number of particles to be combined is reduced compared to the case where particles are arranged in the entire calculation region. Therefore, it is possible to create a model for analysis of a specific substance having a complicated shape.

  The specific substance simulation method of the present invention arranges the analysis model of the specific substance created by the above-mentioned method of creating the specific substance analysis model in an analysis model of another specific substance different from the specific substance, An interaction is set between the analysis model for the specific substance and the analysis model for the other specific substance, and relaxation calculation is executed using a molecular dynamics method.

  According to this specific substance simulation method, an arbitrarily created complex analysis model for specific substances is placed in the analysis model for other specific substances, so unstable structures generated by the insertion of analysis models It is possible to solve the above and obtain an equilibrium state and analyze the influence of the shape of the specific substance on other specific substances.

  The specific substance simulation method of the present invention is characterized in that the deformation analysis is performed using the specific substance analysis model created by the above specific substance analysis model creation method.

  According to this specific substance simulation method, deformation analysis is executed using an arbitrarily created analysis model for specific substances with complex shapes, so it is possible to analyze the effect of the shape of specific substances on material properties Thus, the mechanical properties of the compound can be obtained.

  The computer program for simulation of a specific substance of the present invention causes the computer to execute the simulation method for the specific substance.

  According to this computer program for simulation of a specific substance, it is possible to execute a simulation using an arbitrarily created model for analyzing a specific substance of a complicated shape, so that it is possible to analyze the influence of the shape of a specific substance on material properties It becomes possible.

  According to the present invention, an analysis model having an arbitrary shape can be created, and a method for creating an analysis model for a specific substance capable of accurately analyzing the influence of the shape of the specific substance on the material characteristics, creation of the analysis model for the specific substance Computer program, specific substance simulation method, and specific substance simulation computer program.

FIG. 1A is a conceptual diagram showing an example of an analysis model created by the method for creating an analysis model for a specific substance according to the present embodiment. FIG. 1B is a conceptual diagram showing another example of an analysis model created by the method for creating an analysis model for a specific substance according to the present embodiment. FIG. 1C is a conceptual diagram showing another example of an analysis model created by the method for creating an analysis model for a specific substance according to the present embodiment. FIG. 2A is an explanatory diagram of a method for creating an analysis model for a specific substance according to the present embodiment. FIG. 2B is an explanatory diagram of a method for creating an analysis model for a specific substance according to the present embodiment. FIG. 2C is an explanatory diagram of a method for creating a specific substance analysis model according to the present embodiment. FIG. 2D is an explanatory diagram of a method for creating an analysis model for a specific substance according to the present embodiment. FIG. 3 is an explanatory diagram of the bonding of filler particles according to the present embodiment. FIG. 4 is an explanatory diagram of the bonding of filler particles according to the present embodiment. FIG. 5A is an explanatory diagram of the simulation method according to the present embodiment. FIG. 5B is an explanatory diagram of the simulation method according to the present embodiment. FIG. 5C is an explanatory diagram of the simulation method according to the present embodiment. FIG. 6 is a functional block diagram of an analysis apparatus that executes a method for creating a model for analyzing a specific substance and a simulation method for the specific substance according to an embodiment of the present invention. FIG. 7 is a flowchart showing an outline of an example of a method for creating a model for analyzing a specific substance according to the present embodiment.

  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.

  The method for creating a model for analyzing a specific substance according to this embodiment is a method for creating a model for analyzing the influence of the shape of a specific substance on material properties by molecular dynamics using a computer. This is a model creation method. This method for creating a model for analyzing a specific substance includes a first step of setting a modeling area for modeling a specific substance, an area including the entire modeling area, and an atom and an atom of the atom in the area. A second step of setting a particle arrangement region in which particles that are aggregates are arranged, a third step of arranging particles at a specified density in the particle arrangement region, and particles arranged in a modeling region in the particle arrangement region And a fourth step of creating a model of the specific substance by combining the two. First, an outline of a method for creating a model for analyzing a specific substance according to the present embodiment will be described. In this embodiment, the case where the specific substance to be analyzed is a filler added to various polymer materials and the like will be described, but the specific substance is not limited to the filler.

  FIG. 1A is a conceptual diagram showing an example of a filler model 11 (hereinafter also referred to as “analysis model 1”) created by the method for creating a model for analysis of a specific substance according to the present embodiment. As shown in FIG. 1A, the filler model 11 according to the present embodiment is modeled in a modeling region A1 in which the filler to be analyzed is a substantially cubic virtual space with one side length L1. Is.

  FIG. 1B is a conceptual diagram showing another example of an analysis model created by the method for creating an analysis model for a specific substance according to the present embodiment. In the analysis model 2 shown in FIG. 1B, instead of the filler model 11 of the analysis model 1 shown in FIG. 1, the first filler model 11A and the second filler model 11B are converted into filler models in the calculation area A1. Yes. The first filler model 11A and the second filler model 11B are configured by a plurality of filler particles 11a gathering in a substantially spherical shape. Further, the first filler model 11A and the second filler model 11B are agglomerated with each other and a part of the outer edge portion is connected (shared).

  FIG. 1C is a conceptual diagram showing another example of an analysis model created by the method for creating an analysis model for a specific substance according to the present embodiment. In the analysis model 3 shown in FIG. 1C, the first filler model 11A, the second filler model 11B, and the third filler model 11C are used in the calculation area A1 instead of the filler model of the analysis model 1 shown in FIG. And the fourth filler model 11D. The first filler model 11A, the second filler model 11B, the third filler model 11C, and the fourth filler model 11D are configured by a plurality of filler particles 11a that are each assembled into a substantially spherical body. Between the 1st filler model 11A and the 2nd filler model 11B, it mutually aggregates and a part of outer edge part is connected (shared). Between the 2nd filler model 11B and the 3rd filler model 11C, it mutually aggregates and a part of outer edge part is connected (shared). Between the 3rd filler model 11C and the 4th filler model 11D, it mutually aggregates and a part of outer edge part is connected (shared). Between the first filler model 11 </ b> A and the fourth filler model 11 </ b> D, they are agglomerated with each other and a part of the outer edge portion is close. As described above, according to the present embodiment, the analysis model 2 having a complicated shape in which the two first filler models 11A and the second filler model 11B are aggregated, the four first filler models 11A, the second It is also possible to create the analysis model 3 having a complicated shape in which the filler model 11B, the third filler model 11C, and the fourth filler model 11D are aggregated.

  As described above, according to the present embodiment, an analysis model having a complicated shape in which the two first filler models 11A and the second filler model 11B are aggregated (hereinafter also referred to as “analysis model 2”) and An analysis model having a complicated shape in which the four first filler models 11A, the second filler model 11B, the third filler model 11C, and the fourth filler model 11D are aggregated (hereinafter also referred to as “analysis model 3”). ) Can be created.

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

  Next, a method for creating a model for analyzing a specific substance according to the present embodiment will be described in detail. 2A to 2D are explanatory diagrams of a method for creating a specific substance analysis model according to the present embodiment. 2A to 2D show a part of the front of the calculation area A1 having a substantially rectangular parallelepiped shape shown in FIG. 1A.

  As shown in FIG. 2A, in the present embodiment, first, a modeling area A2 for modeling a filler that is a specific substance to be analyzed is set in the calculation area A1. This modeling area A2 is an area where the entire area is included in the calculation area A1. Further, the modeling area A2 is set as an area having an arbitrary shape in the calculation area A1 corresponding to the shape of the filler model 11 to be created. In the present embodiment, the modeling area A2 is set as one substantially spherical area so as to correspond to the shape of the analysis model 1 shown in FIG. 1A. The modeling area A2 is set as an area having a shape in which a part of the outer edges of the two substantially spherical areas are shared with each other so as to correspond to the shape of the analysis model 2 shown in FIG. 1B. May be. Furthermore, the modeling area A2 is set as an area having a shape in which a part of the outer edges of the four substantially spherical areas are shared with each other so as to correspond to the shape of the analysis model 3 shown in FIG. 1C. May be. Further, the modeling area A2 may be specified as a substantially spherical body having a predetermined radius with a specific point specified in the calculation area A1 as a central coordinate, for example. The modeling area A2 may be specified as a polyhedron having a plurality of specific points specified in the calculation area A1 as vertex coordinates. Further, the modeling area A2 may be specified based on a three-dimensional shape created by drawing with CAD or the like.

  Next, as shown in FIG. 2B, a particle arrangement region A3 in which filler particles and filler particles 11a as an aggregate of filler atoms are arranged is set. The particle arrangement region A3 is a region including the entire modeling region A2. In the example shown in FIG. 2B, an example in which a substantially cubic region centered on the modeling region A2 is specified as the particle arrangement region A3 has been described, but the configuration is not limited to this. Examples of the shape of the particle arrangement region A3 include a substantially spherical shape, an ellipsoidal shape, a conical shape, a cylindrical shape, a triangular prism shape, a cubic shape, a rectangular parallelepiped shape, and a polyhedral shape. Among these, as a shape of particle arrangement | positioning area | region A3, from a viewpoint of improving calculation efficiency, a cube shape and a rectangular parallelepiped shape are preferable, and a rectangular parallelepiped shape is more preferable. Further, the shape of the particle arrangement region A3 is preferably 1.5 times or less, more preferably 1.3 times or less with respect to the maximum length of the modeling region A2, from the viewpoint of improving calculation efficiency.

  Next, as shown in FIG. 2C, filler particles 11a are arranged at a specified density in the particle arrangement region A3. As a result, the filler particles 11a are also arranged at a specified density throughout the modeling area A2. The designated density here is the density of the filler particles 11a filled in the filler model 11 to be created. Here, since the filler particles 11a are arranged in the particle arrangement region A3 provided in a part of the calculation region A1, the filler particles 11a to be arranged are compared with the case where the filler particles 11a are arranged in the entire calculation region A1. It becomes possible to reduce. As a result, it is possible to reduce the filler particles 11a required for creating the filler model 11, and the calculation efficiency is improved.

  Next, as shown in FIG. 2D, a filler model 11 is created by mutually connecting a plurality of filler particles 11a arranged in the modeling area A2 in the particle arrangement area A3, and particles outside the particle arrangement area A3 Is deleted. Here, a plurality of filler particles 11a arranged in the particle arrangement region A3 may be combined with each other. Alternatively, the filler particles 11a in the modeling area A2 may be extracted, and the extracted filler particles 11a may be combined with each other. The filler particles 11a outside the modeling area A2 may be deleted and the remaining filler particles 11a may be connected to each other. May be combined. In addition, when the filler particles 11a are bonded, it is preferable that the filler particles 11a be firmly bonded with a bonding chain from the viewpoint of maintaining the shape of the filler particles 11a at the time of analysis in a simulation using the filler model 11 described later. Here, the bond strength by the bond chain is, for example, a strength that allows the positions of the filler particles 11a to be maintained when the filler model 11 is used for analysis.

  When the filler particles 11a are arranged in the modeling area A2, the filler particles 11a are used when the interparticle distance between the filler particles 11a arranged in the particle arrangement area A3 is equal to or less than a predetermined distance. It is preferable that a potential at which an interaction occurs is defined in the filler particle 11a. Thereby, it becomes possible to make attractive force, repulsive force, etc. act between the filler particle | grains 11a, Therefore The dispersion state of particle | grains can be changed. In particular, by applying a repulsive force between the filler particles 11a, the interparticle distance between the filler particles 11a can be increased. Therefore, the filler model 11 can be created with a small number of filler particles 11a, and calculation efficiency is improved. Here, the potential is a function of a distance and an angle between the filler particles 11a, and is used when calculating a force acting between the two filler particles 11a. The potential includes, for example, the potential of bond stretch between filler particles 11a connected by a bond chain, the potential of bending composed of three consecutive filler particles 11a, and composed of three and four consecutive filler particles 11a. The potential of torsion, the potential of van der Waals force between filler particles 11a not connected to each other, and the like are defined. These potentials are specifically set as a function of distance or bond angle, and are input to the computer.

  3 and 4 are explanatory views of the bonding of the filler particles 11a. As shown in FIG. 3, when the filler particles 11a are bonded, it is preferable to bond only the filler particles 11a at the outer edge in the modeling region A2. As a result, the number of coupling points of the filler particles 11a required for the creation of the filler model 11 can be reduced, so that the calculation time required for the arithmetic processing can be shortened.

  Further, as shown in FIG. 4, when the filler particles 11a are combined, the filler particles 11a in which the center point P1 of the filler particles 11a is present in the modeling region A2 may be selected. The filler particles 11b whose part exists outside the modeling area A2 may be selected. Thus, the surface shape of the filler model 11 to be created can be controlled by appropriately selecting the filler particles 11a selected at the boundary portion of the modeling region A2.

  Next, a simulation method according to the present embodiment will be described with reference to FIGS. 5A to 5C. 5A to 5C are explanatory diagrams of the simulation method according to the present embodiment. 5A to 5C show a part of the front surface of the substantially rectangular parallelepiped calculation area A1 shown in FIG. 1A as in FIGS. 2A to 2D.

  The simulation method according to the present embodiment is a simulation method using the analysis model created by the method for creating the analysis model for the specific substance according to the above-described embodiment. In the following, a simulation method using the analytical model 2 shown in FIG. 1B will be described.

  As shown in FIG. 5A, in the simulation method according to the present embodiment, first, in the calculation area A1, a polymer model composed of a plurality of polymer atoms and polymer particles (not shown) that are aggregates of a plurality of polymer atoms. 12 is filled at a predetermined density. Examples of the polymer include rubber, resin, and elastomer. The polymer model 12 is formed by connecting a plurality of polymer atoms and polymer particles that are aggregates of a plurality of polymer atoms via a bond chain. The relative position of the polymer particle is specified by a bonding chain between the plurality of polymer particles. This bond chain has a function as a spring in which an equilibrium length, which is a bond distance between polymer particles, and a spring constant are defined, and binds between the polymer particles. The bond chain is a bond in which the relative position of the polymer particle and the potential at which force is generated by twisting, bending, and the like are defined. This polymer model 12 is numerical data (including the mass, volume, diameter, initial coordinates, etc. of polymer particles) for handling the polymer by molecular dynamics. Numerical data of the polymer model 12 is input to a computer. If necessary, the polymer model 12 may be blended with a modifier that increases the affinity with the filler. Examples of the modifier include a hydroxyl group, a carbonyl group, and a functional group of an atomic group.

  Next, as shown in FIG. 5B, a polymer removal area A4 is created by removing a part of the polymer model 12 filled in the calculation area A1. This polymer removal region A4 is a region having a shape corresponding to the filler analysis model 2 created by the analysis model creation method described above. Next, as shown in FIG. 5C, the filler analysis model 2 is arranged in the polymer removal region A4. Next, an interaction is set between the filler analysis model 2 and the polymer model 12, and deformation analysis such as relaxation calculation and extension analysis is executed using the molecular dynamics method.

  In the simulation method according to the present embodiment, when the relaxation calculation is performed, it is preferable to use a potential for which the full length of the distance between the polymer particles is not defined. Thereby, even if the adjacent polymer model is entangled between the polymer particles, it is easy to be solved, so that a large force acting due to the entanglement of the polymer model can be suppressed, so that it is possible to prevent the occurrence of calculation loss. In addition, when performing deformation analysis, it is preferable to use a potential in which the full length of the distance between polymer particles is defined. Thereby, since the molecular dynamics calculation is performed without allowing the distance between the polymer particles more than the full length, the deformation analysis can be performed by approximating the molecular motion of the polymer, and the accuracy of the simulation is improved.

  Next, a method for creating a specific substance analysis model and a specific substance simulation method according to the present embodiment will be described in detail. FIG. 6 is a functional block diagram of an analysis apparatus that executes a method for creating a model for analyzing a specific substance and a simulation method for the specific substance according to an embodiment of the present invention. As shown in FIG. 6, the method for creating a specific substance analysis model and the specific substance simulation method according to the present embodiment are realized by an analysis apparatus 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 inputs various physical property values such as fillers for which an analysis model for a specific substance is to be created, boundary conditions in analysis, and the like to the processing 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) 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 related to various processes stored in advance from the storage unit 54 to an area allocated to itself on the memory as necessary, and for analyzing a specific substance based on the expanded data. Various processes related to simulation of a specific substance using a model for model creation and a model for analysis of the specific substance 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 the data stored in the storage unit 54 in advance, and the number of particles, the number of molecules, the molecular weight, the branching, the shape of a specific substance such as a filler when creating a model for polymer analysis by the molecular dynamics method Arrangement of components such as size, reaction time, reaction conditions and target molecule number, which is the number of molecules included in the analysis model to be created, setting of coarse-grained model such as setting and number of calculation steps, intermolecular chain, etc. Set initial conditions of various calculation parameters such as interaction.

As calculation parameters for adjusting the interaction between the filler particles 11a, σ and ε of Leonard-Jones potential represented by the following formula (1) are used, and these are adjusted. By increasing the upper limit distance (cut-off distance) for calculating the potential, it is possible to adjust the attractive force and repulsive force that worked far. In addition, it is preferable to reduce the interaction parameter between the filler particles 11a sequentially until the interaction between the filler particles 11a becomes 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 model creation unit 52a performs balancing calculation after setting 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. Then, after the initial condition setting and equilibration calculation processing, the model creation unit 52a sets the modeling area A2 for modeling the filler, which is the specific substance to be analyzed, as an area of an arbitrary shape in the calculation area A1. . Here, the model creation unit 52a may designate the modeling area A2 as a substantially spherical body having a predetermined radius with a specific point designated in the calculation area A1 as a central coordinate, or in the calculation area A1. You may specify as a polyhedron which makes a some specific point each vertex coordinate, and you may specify based on the solid shape created by drawing by CAD etc. FIG.

  Next, the model creation unit 52a sets a particle arrangement region A3 in which filler atoms and filler particles 11a as an aggregate of filler atoms are arranged in a region including the entire set modeling region A2. Here, as the particle arrangement region A3, for example, the model creation unit 52a may include a region having an arbitrary shape such as a substantially spherical shape, an ellipsoidal shape, a conical shape, a cylindrical shape, a triangular prism shape, a cubic shape, a rectangular parallelepiped shape, and a polyhedral shape. specify.

  Next, the model creation unit 52a arranges the filler particles 11a at a specified density in the particle arrangement region A3 and arranges the filler particles 11a throughout the modeling region A2. Next, the model creation unit 52a creates a filler model 11 by combining a plurality of filler particles 11a arranged in the modeling area A2 in the particle arrangement area A3 and then outside the particle arrangement area A3. Remove particles. Here, the model creation unit 52a may extract the filler particles 11a in the modeling region A2, may combine the extracted filler particles 11a with each other, and deletes the filler particles 11a outside the modeling region A2. The remaining filler particles 11a may be bonded to each other. In addition, when the filler particles 11a are bonded, the model creating unit 52a may be bonded firmly with a bond chain. When the model creating unit 52a places the filler particles 11a in the particle placement region A3, the interparticle distance between the filler particles 11a placed in the modeling region A2 is equal to or less than a predetermined range. In this case, the potential at which an interaction occurs between the filler particles 11a may be defined in the filler particles 11a. Further, when the filler particles 11a are combined, the model creating unit 52a may combine only the filler particles 11a at the outer edge portion in the modeling region A2. In addition, when combining the filler particles 11a, the model creation unit 52a may select the filler particles 11a in which the center point P1 of the filler particles 11a is present in the modeling region A2, and a part of the center point P2 May select the filler particles 11b existing outside the modeling region A2.

  In addition, the model creation unit 52a calculates the filler model 11 after creating the filler model 11 and performs analysis using the polymer model 12 using a polymer such as rubber, resin, and elastomer. A polymer model which is a collection of polymer atoms and an assembly of a plurality of polymer atoms in the region A1 is filled in the calculation region A1 at a predetermined density to create the polymer model 12. Here, the model creating unit 52a may blend a polymer with a modifier such as a hydroxyl group, a carbonyl group, and a functional group of an atomic group that enhances the affinity with the filler, if necessary.

  Next, the model creation unit 52a removes some polymer particles of the polymer model 12 to create a polymer removal region A4, which is a region having a shape corresponding to the filler analysis model 2, and the created polymer removal region A filler analysis model is arranged at A4.

  The condition setting unit 52b sets various conditions for executing a motion simulation (analysis) by a molecular dynamics method using the filler model 11 and the polymer model 12 created by the model creation unit 52a. 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. The various conditions include the position and number of filler molecular chains to be analyzed, the position and number of filler atoms, filler atomic groups, filler particles and filler particle groups, the filler particle number, the position and number of molecular chains of the polymer, the polymer The positions and numbers of atoms, polymer atomic groups, polymer particles and polymer particle groups, polymer particle numbers, stress strain curves which are preset physical quantity histories, and fixed values which do not change conditions are included.

  The analysis unit 52c executes various types of physical quantities by executing motion simulations such as relaxation calculation by the molecular dynamics method using the filler model 11 and the polymer model 12 created by the model creation unit 52a, deformation analysis such as elongation analysis and shear analysis. To get. Examples of the physical quantity here include a motion displacement obtained as a result of simulation and a nominal strain obtained by calculating a nominal stress or motion displacement. Thereby, since the arbitrarily created filler model 11 having a complicated shape is arranged in the polymer model 12, it is possible to analyze the influence of the filler shape on the polymer, and the instability caused by the insertion of the filler model 11 is possible. The structure is eliminated and an equilibrium state is obtained. In addition, deformation analysis is performed using an arbitrarily created model for analyzing a specific substance with a complex shape, so it is possible to analyze the effect of the shape of the specific substance on the material properties and obtain the mechanical properties of the compound. It becomes possible.

  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 for creating a model for analysis of a specific substance to be analyzed via the input means 53, data on fillers such as rubber, carbon black, silica, and alumina, rubber, resin, and Stores data on polymers such as elastomers, stress strain curves that are preset physical quantity history, a method for creating a model for analyzing a specific substance according to the present embodiment, a computer program for realizing a method for simulating a specific substance, etc. ing. This computer program may be capable of realizing the specific substance simulation method according to the present embodiment in combination with a computer program already recorded in the 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, a specific example of a method for creating a specific substance analysis model according to the present embodiment will be described with reference to FIG. FIG. 7 is a flowchart showing an outline of an example of a method for creating a model for analyzing a specific substance according to the present embodiment.

  As shown in FIG. 7, at the start, the model creation unit 52 a uses the number of particles of the filler molecular chain, which is data for modeling the filler previously stored in the storage unit 54 via the input unit 53, the molecular chain Various data for modeling fillers such as arrangement of components such as number, molecular weight, branching, shape, and size, a stress strain curve that is a preset physical quantity history, and a fixed value that does not change conditions are read. Subsequently, the model creation unit 52a performs equilibration calculation by setting initial conditions and calculating molecular dynamics based on various data.

  Next, the model creation unit 52a sets a filler modeling area A2 in the calculation area A1 which is a virtual space (step ST1). Next, the model creating unit 52a sets a particle arrangement region A3 that includes the entire modeling region A2 and in which filler particles 11a including filler atoms and aggregates of the filler atoms are arranged in the region ( Step ST2). Here, as the particle arrangement region A3, the model creation unit 52a preferably sets the region in a substantially rectangular parallelepiped shape from the viewpoint of improving the arrangement efficiency of the filler particles 11a and increasing the calculation efficiency.

  Subsequently, the model creation unit 52a arranges the filler particles 11a with a specified density in the particle arrangement region A3 and fills the modeling region A2 with the filler particles 11a with a specified density (step ST3). Here, the model creation unit 52a repels the filler particles 11a when the interparticle distance between the filler particles 11a arranged in the modeling area A2 in the particle arrangement area A3 is equal to or less than a predetermined range distance. The potential at which the interaction occurs may be defined in the filler particle 11a. As a result, the filler particles 11a arranged in the particle arrangement region A3 and the modeling region A2 repel each other and the interparticle distance increases, so the filler particles 11a arranged in the particle arrangement region A3 and the modeling region A2 It is possible to reduce the number of data, and the calculation efficiency is improved.

  Next, the model creation unit 52a creates the filler model 11 by coupling the filler particles 11a in the modeling area A2 in the particle arrangement area A3 to each other (step ST4). The model creation unit 52a stores the created polymer analysis model data in the storage unit 54, and ends the creation of the analysis model for the specific substance.

  Next, the condition setting unit 52b sets conditions for the motion simulation (analysis) by the molecular dynamics method using the filler model 11 based on the input from the input unit 53 or the information stored in the storage unit 54. . Next, the analysis unit 52c performs analysis such as relaxation calculation and deformation analysis using the filler model 11 created by the model creation unit 52a based on the conditions set by the condition setting unit 52b, and performs nominal stress and nominal strain. Get physical quantity such as. Further, the analysis unit 52c stores the analysis result obtained by the relaxation calculation and the deformation analysis in the storage unit 54.

  As described above, according to the method for creating a model for analyzing a specific substance according to the above embodiment, the modeling region A2 having an arbitrary shape is designated according to the shape of the specific substance such as a filler to be analyzed. Therefore, it is possible to accurately create a model for analyzing a specific substance having a complicated shape. As a result, an analysis model having an arbitrary shape can be created, so that a method for creating a model for analyzing a specific substance that can accurately analyze the material characteristics of the specific substance can be realized. In addition, since the particles arranged in the modeling area A2 corresponding to the shape of the specific substance to be created in the particle arrangement area A3 are combined, the number of particles to be combined is compared with the case where the particles are arranged in the entire calculation area. Therefore, it is possible to create a model for analyzing a specific substance having a complicated shape.

1, 2, 3 Model for analysis 11 Filler model 11a Filler particle 12 Polymer model 50 Analysis 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

Claims (8)

A method for creating a model for analyzing a specific substance, which creates a model for analyzing the influence of the shape of a specific substance on material properties by molecular dynamics using a computer,
A first step of setting a modeling area for modeling the specific substance;
A second step of setting a particle arrangement region that includes the entire modeled region, and in which particles including an atom and an aggregate of the atoms are arranged in the region;
A third step of arranging the particles at a specified density in the particle arrangement region;
A fourth step of creating a model of the specific substance by coupling the particles arranged in the modeling area in the particle arrangement area to each other. How to make.   In the third step, when an interparticle distance between the particles arranged in the modeling region is equal to or less than a predetermined range, a potential at which an interaction occurs between the particles is defined. Item 2. A method for creating a model for analysis of a specific substance according to Item 1.   3. The method for creating a model for analyzing a specific substance according to claim 1, wherein, in the fourth step, only the particles at the outer edge in the modeling region are coupled to each other.   The method for creating a model for analyzing a specific substance according to any one of claims 1 to 3, wherein the specific substance is a filler.   A computer program for creating an analysis model for a specific substance, which causes a computer to execute the method for creating an analysis model for a specific substance according to any one of claims 1 to 4.   The analysis model for a specific substance created by the method for creating a model for analysis of a specific substance according to any one of claims 1 to 4 is included in an analysis model for another specific substance different from the specific substance. And a relaxation calculation is performed using a molecular dynamics method by setting an interaction between the analysis model for the specific substance and the analysis model for the other specific substance. Method for simulating substances.   A deformation analysis is performed using a specific substance analysis model created by the method for creating a specific substance analysis model according to any one of claims 1 to 4. Simulation method.   A computer program for simulating a specific substance, which causes a computer to execute the specific substance simulation method according to claim 6.

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