JP6492439B2 - Method for creating model for analyzing specific substance, computer program for creating model for analyzing specific substance, simulation method for specific substance, and computer program for simulating specific substance - Google Patents

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, 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 composite material containing two or more kinds of substances such as rubber containing a polymer and a filler, it is predicted that the molecular motion of the polymer existing around the filler has a great influence on the material properties of the compound. In order to elucidate the mechanism of manifestation of the material properties of such composite materials, it is effective to create a model of the composite material in which the filler and the polymer are arranged in a predetermined region and execute the simulation. .

  However, in the conventional polymer material model creation method, an accurate composite material model may not always be created depending on the shape of the filler model to be created and the creation conditions of the polymer model. Therefore, there is a demand for a model creation method that can sufficiently analyze the material characteristics of a specific substance such as a composite material to be analyzed.

  The present invention has been made in view of such circumstances, and can efficiently create a model for analyzing a specific substance containing two or more kinds of substances, and accurately analyze the influence of specific substances on the material properties. An object of the present invention is to provide 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 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 that creates a model for analyzing a specific substance containing at least two substances by a molecular dynamics method using a computer. A first step of setting a model creation area for creating a model for analyzing a specific substance, a second step of creating a model of the first substance in the model creation area, and a second substance in the model creation area A third step of setting an arrangement area of the second substance, and a step of creating a void for arranging the second substance by excluding the model of the first substance in the arrangement area of the second substance from the arrangement area of the second substance 4 steps and a 5th step which arrange | positions the said 2nd substance in the said space | gap, and produces the analysis model of the said specific substance, It is characterized by the above-mentioned.

  According to the method for creating a model for analyzing a specific substance, a model of the first substance is created in the set model creation area, and a second substance model is arranged by providing a gap in the created model of the first substance. Therefore, even when the number of second substances arranged in the model is large, it is possible to efficiently create a model of a specific substance containing two or more kinds of substances. Thereby, it is possible to realize a method for creating a model for analyzing a specific substance that can accurately analyze the influence of the specific substance on the material characteristics.

  In the method for creating a model for analyzing a specific substance of the present invention, in the second step, it is preferable to create the void in which the second substance is arranged using a coarse-grained molecular dynamics method. Since this method improves the calculation efficiency, it is possible to efficiently create a void.

  In the method for creating a model for analyzing a specific substance of the present invention, it is preferable that in the second step, an arrangement region of the second substance is designated by simulation. By this method, it becomes easy to specify the arrangement position of the second substance in the model creation region, so that the second substance can be arranged efficiently even when a plurality of models of the second substance are used. Become.

  In the method for creating a model for analyzing a specific substance of the present invention, the first substance is preferably a polymer material. This method makes it possible to create a model for analysis of a specific substance containing a polymer material.

  In the method for creating a model for analyzing a specific substance of the present invention, the second substance is preferably a filler. This method makes it possible to create a model for analyzing a specific substance containing a filler.

  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 the computer program for creating an analysis model for a specific substance, a model of the first substance is created in the set model creation area, and a second substance is arranged by providing a gap in the created model of the first substance. Therefore, it is possible to efficiently create a model of a specific substance containing two or more kinds of substances, and it is possible to create a model for analyzing a specific substance that can accurately analyze the influence of the specific substance on the material characteristics.

  The specific substance simulation method of the present invention includes a molecular dynamics method in which an interaction is set between the model of the first substance and the model of the second substance created by the method for creating the model for analyzing the specific substance. The relaxation calculation is performed using

  According to the simulation method of the specific substance, an unstable structure between the model of the first substance and the model of the second substance in the analysis model of the specific substance containing the first substance and the second substance is obtained. Since it is eliminated and an equilibrium state is obtained, it is possible to analyze the influence of the arrangement of the first substance model and the second substance model on the material properties.

  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, the deformation analysis is executed using the analysis model of the specific substance containing the first substance and the second substance, so that the influence of the shape of the specific substance on the material characteristics is analyzed. It becomes possible to obtain the mechanical characteristics of the compound.

  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 the computer program for simulation of a specific substance, an analysis model for the specific substance containing two or more kinds of substances can be efficiently created, and the influence of the specific substance on the material characteristics can be accurately analyzed.

  According to the present invention, a method for creating a model for analyzing a specific substance capable of efficiently creating a model for analyzing a specific substance containing two or more types of substances and accurately analyzing the influence on the material properties of the specific substance, A computer program for creating a model for analyzing a specific substance, a simulation method for the specific substance, and a computer program for simulating the specific substance can be realized.

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. 2E is an explanatory diagram of a method for creating a model for analyzing a specific substance according to the present embodiment. FIG. 3A is an explanatory diagram of the arrangement of the filler model according to the present embodiment. FIG. 3B is an explanatory diagram of the arrangement of filler models according to the present embodiment. FIG. 4 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 the embodiment of the present invention. FIG. 5 is a flowchart showing an outline of an example of a method for creating a specific substance analysis model 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 the present embodiment is to create a model for analyzing a specific substance that creates a model for analyzing a specific substance containing at least two substances by a molecular dynamics method using a computer. A method includes a first step of setting a model creation region for creating an analysis model of a specific substance, a second step of creating a model of the first substance in the model creation region, and a second step in the model creation region. A third step of setting a material placement region, and a fourth step of creating a void in which the second material is placed by excluding the model of the first material in the second material placement region from the second material placement region. And a fifth step of creating a model for analyzing the specific substance by disposing the second substance in the gap. First, an outline of a method for creating a model for analyzing a specific substance according to the present embodiment will be described.

  FIG. 1A is a conceptual diagram showing an example of an analysis model 1 created by the method for creating an analysis model for a specific substance according to the present embodiment. As shown in FIG. 1A, a model 1 for analyzing a specific substance according to the present embodiment includes a filler model 11 and a polymer model in a model creation region A1 which is a substantially cubic virtual space whose one side is a distance L1. 12 is arranged and a specific substance to be analyzed is modeled. In the present embodiment, an example in which the specific substance to be analyzed is a composite material containing a filler (first substance) and a polymer (second substance) that is a polymer material will be described. The present invention can be applied to various materials other than composite materials containing two kinds of substances.

  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 model creation area A1. ing. 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, instead of the filler model of the analysis model 1 shown in FIG. 1, the first filler model 11A, the second filler model 11B, and the third filler model in the model creation region A1. 11C and the fourth filler model 11D are modeled. 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.

  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.

  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 12a, which are aggregates of a plurality of polymer atoms, via a bond chain 12b. In FIG. 1A to FIG. 1C, one polymer model 12 is shown in the model creation region, but a large number of polymer models 12 are filled so as to have a predetermined density in the model creation region A1. The relative position of the polymer particle 12a is specified by the bonding chain 12b between the plurality of polymer particles 12a. The binding chain 12b functions as a spring in which an equilibrium length, which is a binding distance between the polymer particles 12a, and a spring constant are defined, and restrains the polymer particles 12a. The bond chain 12b is a bond in which the relative position of the polymer particle 12a and the potential at which force is generated by twisting, bending, or the like are defined. The polymer model 12 is numerical data (including the mass, volume, diameter, initial coordinates, and the like of the polymer particle 12a) for handling the polymer by molecular dynamics. Numerical data of the polymer model 12 is input to a computer.

  In addition, 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.

  Next, a method for creating a model for analyzing a specific substance according to the present embodiment will be described in detail. 2A to 2E are explanatory diagrams of a method for creating a model for analyzing a specific substance according to the present embodiment. 2A to 2E show a part of the front of the substantially cubic model creation region A1 shown in FIG. 1A.

  As shown in FIG. 2A, in the present embodiment, in the first step, a substantially cubic model having a side L1 in a calculation area A2 that is a virtual space for creating a model of a specific substance to be analyzed. A creation area A1 is set. This model creation area A1 can be set to an arbitrary shape according to the shape of the model of the specific substance to be created. Examples of the shape of the model creation region A1 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, the shape of the model creation region A1 is preferably a cubic shape or a rectangular parallelepiped shape, more preferably a cubic shape, from the viewpoint of improving calculation efficiency. The model creation area A1 may be designated as, for example, a substantially spherical body having a predetermined radius with a specific point designated in the model creation area A1 as a central coordinate. The model creation area A1 may be designated as a polyhedron having a plurality of specific points designated in the model creation area A1 as vertex coordinates. Further, the model creation area A1 may be specified based on a three-dimensional shape created by drawing with CAD or the like.

  Next, as shown in FIG. 2B, in the second step, the polymer model 12 is filled into the model creation region A1. The polymer model 12 is sequentially filled into the model creation region A1 in a state in which molecular chains in which a plurality of polymer particles 12a are connected via a bonding chain 12b or the like are gathered. The polymer model 12 is filled until conditions such as a predetermined molecular chain length of the polymer, the number of molecular chains of the polymer model 12 and a density of molecular chains of the polymer model 12 are satisfied.

  Next, as shown in FIG. 2C, in the third step, the arrangement area A3 of the filler model 11 is designated in the model creation area A1 filled with the polymer model 12. Examples of the shape of the arrangement region A3 of the filler model 11 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 polyhedron shape centered on the center of gravity of the filler model 11. Is mentioned. Among these, as a shape of arrangement | positioning area | region A3 of the filler model 11, a cube shape and a rectangular parallelepiped shape are preferable from a viewpoint of improving calculation efficiency, and a cube shape is more preferable. The arrangement area A3 of the filler model 11 may be specified as, for example, a substantially spherical body having a predetermined radius with a specific point specified in the model creation area A1 as a central coordinate. The placement area A3 of the filler model 11 may be specified as a polyhedron having a plurality of specific points specified in the model creation area A1 as vertex coordinates. Further, the model creation area A1 may be specified based on a three-dimensional shape created by drawing with CAD or the like.

  Next, as shown in FIG. 2D, in the fourth step, the polymer model 12 in the arrangement area A3 of the filler model 11 is excluded from the arrangement area A3 of the filler model 11 to create a void in which the filler model 11 is arranged. . Here, the polymer model 12 in the arrangement area A3 of the filler model 11 is moved outside the arrangement area A3 of the filler model 11 to create a void in which the filler model 11 is arranged. Moreover, the density change of the polymer model 12 can be prevented by increasing the volume of the entire polymer model 12 in accordance with the volume of the filler model 11 to be arranged.

  Next, as shown in FIG. 2E, in the fifth step, the filler model 11 is arranged in the gap in which the created filler model 11 is arranged to create a model for analyzing a specific substance. As the filler model 11, a filler model 11 created separately may be used, or the filler particles 11a may be arranged in the arrangement area A3 of the filler model 11 to create the filler model 11 in the arrangement area A3.

  In the third step, it is preferable to specify the position of the filler model 11 by simulation using a molecular dynamics method using a computer. This facilitates the designation of the arrangement position of the filler model 11 in the model creation area A1, and therefore, even when a plurality of filler models 11 are arranged, the filler can be arranged efficiently. Examples of the simulation for designating the position of the filler model 11 include a Monte Carlo method using random numbers. In the case where a plurality of filler models 11 are arranged by this simulation, when fillers contact and overlap each other, the arrangement position of the filler model 11 may be designated again by a random number. 11 may be combined to form one filler model 11.

  In the fourth step, it is preferable to create a void in which the filler model 11 is arranged by using a coarse-grained molecular dynamics method. Since this method improves the calculation efficiency, it is possible to efficiently create a void. In this case, the voids may be created by changing the position of the polymer model 12 by applying displacement to the polymer model 12. Further, the void may be created by arranging filler particles 11 a in the arrangement region of the filler model 11 and utilizing an interaction such as repulsive force between the arranged filler particles 11 a and the polymer model 12.

  In the fourth step, as shown in FIG. 3A, a relatively large space with respect to the arrangement region A3 of the filler model 11 to be arranged may be designated as a gap for arranging the filler model 11. Thereby, as shown to FIG. 3B, since a clearance gap is made between the arrange | positioned filler model 11 and the polymer model 12, arrangement | positioning of the filler model 11 becomes easy. In this case, after the filler model 11 is arranged, the gap between the filler model 11 and the polymer model 12 is filled with the polymer model 12, thereby creating the analysis model for the specific substance as in the example shown in FIG. 2E. Can do.

  Next, a simulation method according to this embodiment will be described. 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 embodiment. As a simulation method, an interaction between the filler model 11 and the polymer model 12 is set, and a relaxation method using a molecular dynamics method to perform relaxation calculation, and elongation analysis and shear using a model for analyzing a specific substance Examples include deformation analysis such as deformation analysis.

  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 12a is not defined. Thereby, even if the adjacent polymer model 12 is entangled between the polymer particles 12a, it is easy to be unraveled, so that a large force acting due to the entanglement of the polymer model 12 can be suppressed, so that occurrence of calculation failure can be prevented. In addition, when performing deformation analysis, it is preferable to use a potential in which the full length of the distance between the polymer particles 12a is defined. Thereby, since the molecular dynamics calculation is performed without allowing the distance between the polymer particles 12a longer 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. 4 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 the embodiment of the present invention. As shown in FIG. 4, the analysis method 50, which is a computer including a processing unit 52 and a storage unit 54, implements the method for creating a specific substance analysis model and the specific material simulation method according to the present embodiment. This analysis device 50 is electrically connected to an input / output device 51 having an input means 53. The input means 53 inputs, to the processing unit 52 or the storage unit 54, various physical property values of the polymer and filler for which the analysis model for the specific substance is to be created, boundary conditions in the analysis, and the like. 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 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 of the specific material such as filler and polymer when creating a model for analysis of the specific material by the molecular dynamics method, Molecular chain length, number of molecular chains, branching, shape, size, reaction time, reaction conditions, and the number of molecules included in the analysis model to be created Set coarse-grained models and initial conditions for various calculation parameters such as interactions between molecular chains.

As calculation parameters for adjusting the interaction between the filler particles 11a and the interaction between the polymer particles 12a, 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 12a are sequentially reduced until the interaction between the filler particles 11a and the interaction between the polymer particles 12a 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 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 model creation region A1 for creating the analysis model of the specific substance in the calculation region A2 as an arbitrarily shaped region. Here, the model creation unit 52a includes, as the model creation region A1, for example, 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 part 52a arranges the polymer model 12 constituted by the plurality of polymer particles 12a in the created model creation region A1. Here, the model creation unit 52a sequentially fills the model creation region A1 with the polymer model 12 in a state in which molecular chains in which a plurality of polymer particles 12a are linked via a bonding chain 12b or the like are gathered. In addition, the model creation unit 52a fills the polymer model 12 until conditions such as the molecular chain length of the polymer, the number of molecular chains of the polymer model 12, and the density of the molecular chains of the polymer model 12 are satisfied. 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 model creation unit 52a sets an arrangement region A3 of the filler model 11 in the model creation region A1 filled with the polymer model 12. In addition, the model creation unit 52a may have, for example, a substantially spherical shape, an elliptical shape, a conical shape, a cylindrical shape, a triangular prism shape, or a cubic shape centered on the center of gravity of the filler model 11 as the shape of the arrangement area A3 of the filler model 11. , A rectangular parallelepiped shape, and a polyhedral shape. The model creation unit 52a designates the placement region A3 of the filler model 11 as a substantially spherical body having a predetermined radius with a specific point designated in the model creation region A1 as a central coordinate. In addition, the model creation unit 52a designates the placement area A3 of the filler model 11 as a polyhedron having a plurality of specific points designated in the model creation area A1 as vertex coordinates. Further, the model creation unit 52a designates the placement region A3 of the filler model 11 based on the solid shape created by drawing by CAD or the like as the model creation region A1. In addition, the model creation unit 52a may designate the arrangement position of the filler model 11 by a simulation such as a Monte Carlo method using a random number by a molecular dynamics method using a computer.

  Next, the model creation unit 52a creates a void in which the filler model 11 is placed by excluding the polymer model 12 in the placement region A3 of the filler model 11 from the placement region A3 of the filler model 11. Here, the model creation unit 52a creates a void in which the filler model 11 is placed by moving the polymer model 12 in the placement region A3 of the filler model 11 to the outside of the placement region A3 of the filler model 11. Further, the model creation unit 52a may create a void in which the filler model 11 is arranged using a coarse-grained molecular dynamics method.

  Next, the model creation unit 52a creates the analysis model for the specific substance by placing the filler model 11 in the gap in which the created filler model 11 is placed. Here, the model creation unit 52a may arrange the filler model 11 created separately, arrange the filler particles 11a in the arrangement area A3 of the filler model 11, and create the filler model 11 in the arrangement area A3. Also good.

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

  The analysis unit 52c performs deformation calculation by molecular dynamics method using a model for analyzing a specific substance including the filler model 11 and the polymer model 12 created by the model creation unit 52a, deformation analysis such as elongation analysis, shear analysis, etc. Various physical quantities are acquired by executing motion simulation. Examples of the motion simulation here include elongation analysis and shear analysis. Moreover, as a physical quantity here, the nominal distortion etc. which are obtained by calculating the motion displacement obtained by the simulation and the nominal stress or motion displacement, etc. are mentioned. 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. Equilibrium is obtained by eliminating the structure. 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.

  The storage unit 54 stores data for fillers such as rubber carbon black, silica, and alumina, which are data for creating a model for analysis of a specific substance to be analyzed via the input means 53, rubber, resin, and elastomer. Such as polymer data, stress strain curves which 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, and the like are stored. Yes. 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. 5 is a flowchart showing an outline of an example of a method for creating a specific substance analysis model according to the present embodiment.

  As shown in FIG. 5, at the start, the model creation unit 52 a uses data for modeling the filler and polymer stored in the storage unit 54 in advance via the input unit 53. Arrangement of components such as number of particles, number of molecules, molecular weight, molecular chain length, number of molecular chains, branching, shape, size, reaction time, reaction conditions and target number of molecules, which is the number of molecules included in the analysis model to be created Various data for modeling fillers and polymers such as stress strain curves that are physical quantity history set in advance and fixed values that do 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 the model creation region A1 of the specific substance in the calculation region A2 that is a virtual space (step ST1). Next, the model creation unit 52a includes, in the model creation region A1, the polymer model 12 such as the molecular chain length of the polymer model 12, the number of molecular chains of the polymer model 12, and the density of the number of molecular chains of the polymer model 12 in advance. A polymer model 12 is created based on the creation conditions (step ST2). Next, the model creation unit 52a sets the arrangement area A3 of the necessary number of filler models 11 in the model creation area A1 in which the polymer model 12 has been created (step ST3).

  Next, the model creation unit 52a creates a void for placing the filler model 11 by removing the polymer model 12 in the placement area A3 of the filler model 11 from the placement area A3 of the filler model 11 (step ST4). . Next, the model creation unit 52a creates the analysis model for the specific substance by placing the filler model 11 in the placement region A3 of the filler model 11 (step ST5). Here, the model creation unit 52a may arrange the filler model 11 created separately in the model creation area A1, or create the filler model 11 in the model creation area A1. In addition, the model creation unit 52a stores the created analysis model data of the specific substance in the storage unit 54, and ends the creation of the analysis model of the specific substance.

  Next, the condition setting unit 52b sets the conditions for the motion simulation (analysis) by the molecular dynamics method using the filler analysis model based on the input from the input means 53 or the information stored in the storage unit 54. Set. Next, the analysis unit 52c performs analysis such as relaxation calculation and deformation analysis using the filler analysis model created by the model creation unit 52a based on the condition set by the condition setting unit 52b, and performs the analysis of the nominal stress and Get physical quantities such as nominal strain. 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 polymer model 12 is created in the set model creation region A1, and a void is provided in the created polymer model 12. Since the filler model 11 is arranged, even if there are a large number of filler models 11 arranged in the model, it is possible to efficiently create a model of a specific substance containing two or more kinds of substances. . Thereby, it is possible to realize a method for creating a model for analyzing a specific substance that can accurately analyze the influence of the specific substance on the material characteristics.

1, 2, 3 Model for analysis 11 Filler model 11a Filler particle 12 Polymer model 12a Polymer particle 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 (9)

A method for creating a model for analyzing a specific substance that creates a model for analyzing a specific substance containing at least two substances by molecular dynamics using a computer,
A first step in which the computer detects a model creation region designated by a user to create a model for analysis of a specific substance;
A second step in which the computer creates a model of the first substance in the model creation region;
A third step in which the computer sets an arrangement region of the second substance in the model creation region;
A fourth step in which the computer excludes the model of the first substance in the arrangement area of the second substance from the arrangement area of the second substance and creates a void in which the second substance is arranged;
A fifth step in which the computer creates the analysis model of the specific substance by arranging the second substance in the gap;
A method for creating a model for analyzing a specific substance, characterized by comprising:   The method for creating a model for analyzing a specific substance according to claim 1, wherein, in the second step, the void for arranging the second substance is created using a coarse-grained molecular dynamics method.   The method for creating a model for analyzing a specific substance according to claim 1 or 2, wherein, in the second step, an arrangement region of the second substance is designated by simulation.   The method for creating a model for analyzing a specific substance according to any one of claims 1 to 3, wherein the first substance is a polymer material.   The method for creating a model for analyzing a specific substance according to any one of claims 1 to 4, wherein the second 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 5.   A gap between the model of the first substance and the model of the second substance of the model for analyzing the specific substance created by the method for creating the model for analyzing specific substance according to any one of claims 1 to 5. A method for simulating a specific substance, characterized in that an interaction is set in and a relaxation calculation is performed using a molecular dynamics method.   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 5. Simulation method.   A computer program for simulating a specific substance, which causes a computer to execute the method for simulating the specific substance according to claim 7 or 8.

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