JP2014016724A - Packing structure simulation method, packing structure simulation equipment and computer program - Google Patents

Abstract

PROBLEM TO BE SOLVED: To reproduce a packing structure of particles and lineal members constructing a total solids battery.SOLUTION: A packing structure simulation method comprises: a mass point arrangement process arranging several mass points (200) on surfaces of each of several particles (100); a particle arrangement process respectively arranging several particles in a space (1) not to overlap mutually; a compression process compressing the space while setting repulsion working between mutual of several particles with a state that relative position between mutual of several mass points in each of several particles is fixed; and a lineal member arrangement process arranging lineal members (300) at random in the space compressed in the compression process.

Description

  The present invention relates to a technical field of a filling structure simulation method, a filling structure simulation apparatus, and a computer program for performing a simulation related to a filling structure of particles and linear members filled in a certain space.

  For example, in order to improve the safety of a battery mounted on a vehicle such as a hybrid car or an electric car, development of an all-solid battery using a solid electrolyte is being promoted. Such an all-solid battery is produced, for example, by pressing an active material and an electrolyte after they are put into a mold.

  By the way, when dealing with particles such as active materials, it is one of the important issues to understand the behavior of the particles. In many cases, the above-described filling structure simulation method is used to grasp the behavior of particles.

  As this type of packing structure simulation method, for example, a plurality of mass points are arranged on the surface of each of a plurality of particles, a plurality of particles are arranged in a space so as not to overlap each other, and a plurality of mass points in each of the plurality of particles are mutually connected. There is known a packed structure simulation structure that compresses a space while setting a repulsive force acting between a plurality of particles in a state where the relative position between them is fixed (see Patent Document 1).

  In addition, Patent Document 2 is cited as another prior art document related to the present invention.

JP 2011-210526A JP-A-8-190576

  On the other hand, in an all-solid-state battery, a linear conductive auxiliary material (for example, VGCF: Vapor Growth Carbon Fiber) may be introduced in order to improve the bonding between active materials. However, if the filling structure simulation method disclosed in Patent Document 1 described above is applied as it is to an all-solid battery in which a linear conductive auxiliary material is introduced, the following technical problems arise. First, since the shape of the conductive auxiliary material is linear, it is technically difficult to appropriately arrange a plurality of mass points (for example, three-dimensionally) on the surface of the conductive auxiliary material. On the other hand, even if a plurality of mass points are arranged at equal intervals (for example, two-dimensionally) on the surface of the conductive auxiliary material, there is a technical problem that the molecular dynamics calculation for compressing the space ends abnormally. Arise. This is because the mass points of the particles and the conductive auxiliary material are too close to each other because a plurality of mass points cannot be three-dimensionally arranged on the surface of the conductive auxiliary material, resulting in molecular dynamics. This is because the calculation is broken. That is, in the filling structure simulation method disclosed in Patent Document 1 described above, it is technically difficult to handle a linear conductive auxiliary material in the same manner as particles. In other words, it is technically difficult to execute the filling structure simulation method disclosed in Patent Document 1 described above while handling a linear conductive auxiliary material equivalent to particles.

  The present invention has been made in view of the above problems, for example, and proposes a filling structure simulation method, a filling structure simulation apparatus, and a computer program capable of reproducing the filling structure of particles and linear members constituting an all-solid-state battery. The task is to do.

(Filling structure simulation method)
<1>
In order to solve the above problems, the packed structure simulation method of the present invention includes a mass point arranging step of arranging a plurality of mass points on the surface of each of a plurality of particles, and arranging the plurality of particles in a space so as not to overlap each other. The particle placement step, and setting the repulsive force acting between the plurality of particles in a state where the relative positions of the plurality of mass points in each of the plurality of particles are fixed, and compressing the space A compression step to be performed; and a linear member arranging step of randomly arranging the linear member in the space compressed in the compression step.

  According to the filling structure simulation method of the present invention, a plurality of mass points are arranged on the surface of each of the plurality of particles in the mass point arranging step. Each of the plurality of mass points may be arbitrarily arranged on the surface of the particle, but is preferably arranged at equal intervals. In addition, the number of mass points arranged on the surface of the particles is preferably large to some extent in order to avoid overlapping of the particles in the compression step described later. On the other hand, it is preferable that the number of mass points arranged on the surface of the particles is not excessively large in order to reduce the calculation load in the compression process described later.

  In the particle arranging step, the plurality of particles are arranged in the space so as not to overlap each other. Here, the “space” is preferably set to have a volume sufficiently larger than the total volume, which is the sum of the volumes of the plurality of particles. In order to prevent a plurality of particles from overlapping each other, for example, an interval longer than the longest diameter among the diameters of the plurality of particles (in the case where the particles are ellipsoids, the long axis of the ellipsoid). A plurality of particles may be arranged in the space at equal intervals so that two particles are adjacent to each other with a gap therebetween.

  In the compression step, the space is compressed while the repulsive force acting between the plurality of particles is set while the relative positions of the plurality of mass points in each of the plurality of particles are fixed. Here, “a plurality of mass points in each of a plurality of particles” means a plurality of mass points arranged on the surface of the same particle. Further, “a state in which the relative positions of a plurality of mass points in each of a plurality of particles are fixed” means that the particles do not deform (that is, the particles are treated as rigid bodies).

  In addition, as "repulsive force acting between a plurality of particles", for example, between one mass point arranged on the surface of one particle and one mass point arranged on the surface of another particle, What is necessary is just to set the potential between two physical forces which repel when one particle and another particle approach each other. The space may be compressed by, for example, molecular dynamics calculation.

  In the linear member arranging step, one or a plurality of linear members are arranged in the space. In particular, the one or more linear members act between the plurality of particles in a space compressed in the compression process (that is, in a state where the relative positions of the plurality of mass points in each of the plurality of particles are fixed). It is arranged in a compressed space) while setting the repulsive force. At this time, the one or more linear members are randomly arranged in the space. In addition, since one or a plurality of linear members are randomly arranged (for example, arranged without having a certain regularity), the arrangement position of the one or more linear members after the arrangement is a constant rule. It is preferable that it does not have property. However, as a result of randomly arranging one or more linear members, the arrangement positions of the one or more linear members after the arrangement may accidentally have a certain regularity.

  The “linear member” is a shape extending in the longitudinal direction (in other words, not extending in the short direction) (that is, a linear shape, in other words, a rod-like shape or a linear shape). , A line segment shape or a curved shape). Accordingly, the “linear member” is defined not only in a member having a shape defined in a two-dimensional space (for example, a member having only a length and not a height) but in a three-dimensional space. A member having a shape (for example, a member having a length and a height) is also included. As such a “linear member”, for example, a model of a linear conductive auxiliary material for supplementing the connectivity between particles (for example, particles serving as a model of an active material of a battery (for example, an all-solid battery)). An example of such a linear member is as follows.

  According to the inventor's research, the following matters have been found. That is, an all-solid-state battery is produced by putting an active material and an electrolyte into a mold, applying pressure, and pressing and compacting to a predetermined density. In order to charge and discharge the compacted all-solid battery appropriately, it is preferable that conductivity is ensured between the active material and the electrode. Therefore, the connectivity between the particles constituting the active material is important. The connectivity between particles constituting the active material is affected by the shape of the particles and the density of the particles. Since it takes an enormous amount of time and money to analyze this influence by experiment, a filling structure simulation method is often used for the analysis of the influence. However, if particles are arranged to a predetermined density in the space after compression, it is difficult to reproduce the predetermined density due to the occurrence of overlapping of particles.

  However, in the present invention, the manufacturing process of an actual powder all-solid battery is simulated, and in the particle placement process, a plurality of particles are arranged in a space so that they do not overlap with each other. The space is compressed while the repulsive force acting between the plurality of particles is set while the relative positions of the plurality of mass points in each are fixed. Here, in the mass point arranging step, since a plurality of mass points are arranged in advance on the surfaces of the plurality of particles, it is possible to avoid the particles from overlapping each other when the space is compressed. In this way, in the present invention, the simulation process of an actual compacted all-solid battery is simulated, and the simulation is performed in consideration of the repulsive force between particles while avoiding the overlapping of the particles. The particle filling structure can be accurately reproduced.

  In addition, in this invention, the linear member different from particle | grains is arrange | positioned in the space after compressing. That is, in the present invention, a plurality of mass points are not arranged on the surface of the linear member, and the space is not compressed after the linear member is arranged. For this reason, in this invention, the molecular dynamics calculation in a compression process is performed only for particle | grains. In other words, in the present invention, the molecular dynamics calculation in the compression process is not performed on the linear member. Therefore, even if the linear member is arranged in the space after compression, there is no possibility that the molecular power calculation in the compression process is broken. Therefore, according to the present invention, a filling structure simulation method capable of reproducing the filling structure of particles and linear members is realized.

<2>
In another aspect of the filling structure simulation method of the present invention, the connectivity of the plurality of particles in consideration of the presence of the linear member is evaluated using the space in which the plurality of particles and the linear member are arranged. An evaluation step is further provided.

  According to this aspect, using the space obtained without breaking the molecular power calculation in the compression step (that is, the space in which the plurality of particles and the linear member are arranged and compressed), the plurality of particles and the linear shape are obtained. The connectivity of the member (that is, the connectivity between the particles supplemented by the linear member) is evaluated.

(Filling structure simulation device)
<3>
The packed structure simulation apparatus according to the present invention includes a mass arrangement unit that arranges a plurality of mass points on the surface of each of a plurality of particles, a particle arrangement unit that arranges the plurality of particles in a space so as not to overlap each other, and the plurality A compression means for compressing the space while setting a repulsive force acting between the plurality of particles in a state where the relative positions of the plurality of mass points in each of the particles are fixed; and a linear member Are arranged at random in the space compressed in the compression step.

  According to the filling structure simulation apparatus of the present invention, the mass point arranging means performs the operation performed in the above-described mass point arranging step. The particle arranging means performs the operation performed in the particle arranging step described above. The compression means performs an operation performed in the compression process described above. A linear member arrangement | positioning means performs the operation | movement performed in the linear member arrangement | positioning process mentioned above. Therefore, the filling structure simulation apparatus of the present invention can enjoy the same effects as the various effects enjoyed by the above-described filling structure simulation method of the present invention.

  Incidentally, in response to various aspects that can be adopted by the above-described filling structure simulation method of the present invention, the filling structure simulation apparatus of the present invention may also adopt various aspects.

(Computer program)
<4>
The computer program of the present invention includes a mass point arranging step of arranging a plurality of mass points on the surface of each of a plurality of particles, a particle arranging step of arranging the plurality of particles in a space so as not to overlap each other, A compression step of compressing the space while setting a repulsive force acting between the plurality of particles in a state where the relative positions of the plurality of mass points in each of the plurality of particles are fixed; The linear member arrangement | positioning process which arrange | positions a member at random in the said space compressed in the said compression process is performed.

  According to the computer program of the present invention, the above-described mass point arranging step, particle arranging step, compression step, and linear member arranging step are executed by a computer. At this time, a recording medium on which the computer program is recorded may be loaded on the computer. Alternatively, the computer program may be downloaded to a computer via a network. As a result, the computer program of the present invention realizes the same effects as the various effects enjoyed by the above-described filling structure simulation method of the present invention.

  Incidentally, the computer program of the present invention may also adopt various aspects in response to the various aspects that the above-described filling structure simulation method of the present invention can adopt.

  The operation and other advantages of the present invention will become more apparent from the following description of the preferred embodiments.

It is a block diagram which shows the structure of the filling structure simulation apparatus of this embodiment. It is a flowchart which shows the flow of operation | movement of the filling structure simulation apparatus of this embodiment. It is explanatory drawing which shows the filling structure model implement | achieved by the filling structure simulation apparatus of this embodiment. It is explanatory drawing which shows an example of the space (filling structure model) after compressing and after a linear member is arrange | positioned. It is explanatory drawing which shows an example of the space (filling structure model) after compressing and before arrange | positioning a linear member.

  Hereinafter, the filling structure simulation apparatus of the present embodiment will be described with reference to the drawings.

(1) Configuration of Filling Structure Simulation Device First, the configuration of the filling structure simulation device 10 of the present embodiment will be described with reference to FIG. FIG. 1 is a block diagram showing a configuration of a filling structure simulation apparatus 10 of the present embodiment.

  As shown in FIG. 1, the filling structure simulation apparatus 10 according to the present embodiment includes a CPU (Central Processing Unit) 11 and a memory 12.

  The CPU 11 includes a mass point arrangement processing unit 111, a particle arrangement processing unit 112, a compression processing unit 113, a linear member arrangement processing unit 114, and an evaluation processing unit 115. The mass point arrangement processing unit 111, the particle arrangement processing unit 112, the compression processing unit 113, the linear member arrangement processing unit 114, and the evaluation processing unit 115 may be physically realized by, for example, a dedicated IC chip. Alternatively, the mass point arrangement processing unit 111, the particle arrangement processing unit 112, the compression processing unit 113, the linear member arrangement processing unit 114, and the evaluation processing unit 115 are logically executed by a computer program (in other words, software) that operates on the CPU 11, for example. May be realized.

  The operations of the mass point arrangement processing unit 111, the ellipsoid arrangement processing unit 112, the compression processing unit 113, the linear member arrangement processing unit 114, and the evaluation processing unit 115 will be described in detail later with reference to FIG. The description here is omitted.

  The memory 12 includes a RAM area used in general data processing in the filling structure simulation apparatus 10 and a ROM area in which a computer program for operating the CPU 11 is stored. In addition to or instead of being stored in the memory 12, the computer program for operating the CPU 11 may be stored in a removable medium removable from the filling structure simulation apparatus 10, or a network Via the filling structure simulation device 10.

(2) Operation of Filling Structure Simulation Device Next, an operation flow of the filling structure simulation device 10 of the present embodiment will be described with reference to FIGS. 2 and 3. FIG. 2 is a flowchart showing an operation flow of the filling structure simulation apparatus 10 of the present embodiment. FIG. 3 is an explanatory diagram showing a filling structure model realized by the filling structure simulation apparatus 10 of the present embodiment.

  As shown in FIG. 2, the mass point arrangement processing unit 111 first generates a plurality of particles 200 simulating the active material constituting the green compact solid-state battery (step S <b> 101). In the following, an explanation using an ellipsoid 210 which is an example of the particle 200 will proceed.

  The mass point arrangement processing unit 111 is, for example, various parameters of the ellipsoid 210 (for example, the major axis radius of the ellipsoid 210, the standard deviation of the major axis radius, the aspect ratio of the ellipsoid 210, the standard deviation of the aspect ratio, and the ellipsoid). The ellipsoid 210 may be generated by designating at least one of the number 210 or the like. The mass point arrangement processing unit 111 may use values obtained by measuring various parameters of the actual active material as values of the various parameters of the ellipsoid 210. Alternatively, the mass point arrangement processing unit 111 may use values arbitrarily determined by an analyst (that is, the user of the filling structure simulation device 10) as values of various parameters of the ellipsoid 210.

  Subsequently, as shown in FIG. 3A, the mass point arrangement processing unit 111 arranges a plurality of mass points 211 on the respective surfaces of the plurality of ellipsoids 210 generated in step S101 (step S102). At this time, it is preferable that the mass point arrangement processing unit 111 arranges the plurality of mass points 211 so that the plurality of mass points 211 are arranged at equal intervals. However, the mass point arrangement processing unit 111 may arrange the plurality of mass points 211 such that the plurality of mass points 211 are arranged in an arbitrary manner.

  The plurality of mass points 211 arranged on the respective surfaces of the plurality of ellipsoids 210 are used in the operation of the compression processing unit 113 described later. In order to avoid overlapping of the plurality of ellipsoids 210 during compression, it is preferable that the intervals between the plurality of mass points 211 are narrow. On the other hand, since the number of the mass points 211 arranged on the surface of each ellipsoid 210 increases as the interval between the plurality of mass points 211 decreases, the operation of the compression processing unit 113 (that is, molecular dynamics calculation) is increased. Longer time is spent. For this reason, it is preferable that the number of the mass points 211 arranged on the surface of each ellipsoid 210 is appropriately adjusted according to, for example, required accuracy of the simulation result, analysis time, and the like.

  Subsequently, as shown in FIG. 3B, the particle arrangement processing unit 112 arranges the plurality of ellipsoids 210 in the space 1 so that the plurality of ellipsoids 210 do not overlap each other (step S103). ). In order to avoid the occurrence of overlapping of the plurality of ellipsoids 210, the particle arrangement processing unit 112, for example, has the longest major axis among the major axis radii of the plurality of ellipsoids 210 generated in step S101. A plurality of ellipsoids 210 may be arranged such that two ellipsoids 210 adjacent to each other with a longer interval than the radius are arranged.

  Subsequently, as shown in FIG. 3C, the compression processing unit 113 compresses the space 1 in which the plurality of ellipsoids 210 are arranged, thereby generating a space 1 ′ having a predetermined density (step S104). ). In particular, the compression processing unit 113 is in a state where the relative positions of the plurality of mass points 211 arranged on the respective surfaces of the plurality of ellipsoids 210 are fixed (that is, while handling each of the plurality of ellipsoids 210 as a rigid body). , Compress space 1. Further, the compression processing unit 113 compresses the space 1 while setting a repulsive potential between two physical forces between the plurality of mass points 211. Here, the volume of the space 1 ′ after compression is determined by, for example, an ellipsoid total volume that is the sum of the volumes of the plurality of ellipsoids 210 and a preset volume density. In step S104, the system temperature is cooled in order to avoid overlapping of the ellipsoids 210 by reducing the motion speed of the ellipsoids 210.

  Subsequently, the linear member arrangement processing unit 114 generates a plurality of linear members 300 simulating a linear conductive auxiliary material (for example, VGCF: Vapor Growth Carbon Fiber) constituting the compacted all solid state battery (step) S105). However, the linear member arrangement processing unit 114 may generate a single linear member 300. However, the linear member 300 is used to improve the connectivity of the plurality of ellipsoids 210 (that is, the connectivity of the plurality of ellipsoids 210 is easily improved as the number of the linear members 300 increases). In consideration, it is preferable that the linear member arrangement processing unit 114 generates a plurality of linear members 300.

  The linear member arrangement processing unit 114 is, for example, various parameters of the linear member 300 (for example, the length in the longitudinal direction of the linear member 300 (in other words, the extending direction), the standard deviation of the length, and the linear member. The linear member 300 may be generated by designating at least one of the number of 300 or the like. In addition, the linear member arrangement | positioning process part 114 may use the value obtained by measuring the various parameters of an actual conductive auxiliary material as the value of the various parameters of the linear member 300. FIG. Or the linear member arrangement | positioning process part 114 may use the value which the analyst (namely, user of the filling structure simulation apparatus 10) arbitrarily determined as the value of the various parameters of the linear member 300. FIG.

  Subsequently, as shown in FIG. 3D, the linear member arrangement processing unit 114 randomly arranges the plurality of linear members 300 generated in step S104 in the compressed space 1 ′ (step S106). ). At this time, the linear member arrangement processing unit 114 may arrange the plurality of linear members 300 so that the plurality of linear members 300 do not overlap each other. Or the linear member arrangement | positioning process part 114 may arrange | position the some linear member 300 so that at least one part of the some linear member 300 may mutually overlap. Or the linear member arrangement | positioning process part 114 may arrange | position the several linear member 300 so that the several linear member 300 may not mutually overlap with the some ellipsoid 210. FIG. Alternatively, the linear member arrangement processing unit 114 arranges the plurality of linear members 300 so that at least a part of the plurality of linear members 300 overlaps at least a part of the ellipsoids 210. May be. In any case, the linear member arrangement processing unit 114 may arrange a plurality of linear members 300 at random in the compressed space 1 ′.

  In addition, the linear member arrangement | positioning process part 114 may arrange | position the several linear member 300 in the space 1 'after compression according to a fixed law. For example, the linear member arrangement processing unit 114 follows a certain rule that specifies a suitable arrangement position of the plurality of linear members 300 derived from the viewpoint of improving the connectivity of the plurality of ellipsoids 210. The member 300 may be disposed in the space 1 ′ after compression.

  Subsequently, the evaluation processing unit 115 uses the filling structure model (see FIG. 3D) obtained as a result of the processing from Step S101 to Step S105 described above, while considering the presence of the linear member 300, a plurality of The connectivity between the ellipsoids 210 is evaluated (step S107).

  Here, the evaluation results of the connectivity between the plurality of ellipsoids 210 will be described with reference to FIGS. 4 and 5. FIG. 4 is an explanatory diagram showing an example of a rear space 1 ′ (that is, a filling structure model) after compression and in which the linear member 300 is arranged. FIG. 5 is an explanatory diagram showing an example of a space 1 ′ (that is, a filling structure model) after being compressed and before the linear member 300 is arranged. 4 and 5, for convenience of explanation, a sphere 220 is used as an example of the particle 100 instead of the ellipsoid 210.

  FIG. 4A shows a space 1 ′ (that is, a packed structure model) after compression by molecular dynamics calculation and in which the linear member 300 is arranged. More specifically, FIG. 4A shows 178 pieces having a diameter “5” such that the total volume of the spheres 220 is 20% of the volume of the space 1 ′. A space 1 ′ (filled structure model) having a dimensionless length of “40” in which 1000 spheres 220 and 1000 linear members 300 having a dimensionless length of “15” are arranged is shown.

  For such a filling structure model, the evaluation processing unit 115 evaluates connectivity between the plurality of spheres 220 as follows, for example. That is, first, the evaluation processing unit 115 divides the entire space 1 ′ into a plurality of meshes. Next, when the sphere 220 coexists in each mesh (that is, when a plurality of spheres 220 are present in each mesh), the evaluation processing unit 115 determines that the sphere 220 present in the mesh is present. Is determined to be combined. In addition, when the sphere 220 and the linear member 300 coexist in each mesh, the evaluation processing unit 115 determines that the sphere 220 existing in the mesh is combined. On the other hand, when the sphere 220 does not coexist with the other sphere 220 or the linear member 300 in each mesh (that is, when only a single ellipsoid 210 exists in each mesh), the evaluation processing unit 115 ), It is determined that the sphere 220 existing in the mesh is not coupled. The evaluation processing unit 115 can extract the group of coupled spheres 220 by performing the above-described coupling determination on all meshes. It has been found by the inventor's research that the connectivity can be evaluated by such a method if the mesh is sufficiently small with respect to the sphere 220.

  FIG. 4B classifies the result of the connectivity evaluation performed on the space 1 ′ shown in FIG. 4A by classifying the coupled sphere 220 and the uncoupled sphere 220 by color. The space 1 '(filling structure model) shown by is shown. Specifically, a sphere 220 having a relatively light color corresponds to the sphere 220 that is combined, and a sphere 220 having a relatively dark color corresponds to the sphere 220 that is not combined.

  Here, for example, assuming that an electrode is located on the upper surface of the space 1 ′, if a group of spheres 220 simulating the group of combined active materials is in contact with the upper surface of the space 1 ′, the group of active materials Can be evaluated as effective. As shown in FIG. 4B, it can be seen that a group of coupled spheres 220 (that is, a group of coupled active materials) is distributed over the entire space 1 '. Therefore, it can be seen that the coupling from the lower surface to the upper surface of the space 1 ′ is realized (for example, the movement of ions from the lower surface to the upper surface of the space 1 ′ is realized).

  For reference, FIG. 5A shows a space 1 ′ (that is, a packed structure model) after compression by molecular dynamics calculation and in which the linear member 300 is not arranged. That is, FIG. 5A shows the arrangement of 178 spheres 220 having a diameter of “5” so that the total volume of the spheres 220 is 20% of the volume of the space 1. The space 1 ′ (filled structure model) having a dimensionless length of “40” is shown.

  FIG. 5B classifies the result of the connectivity evaluation performed on the space 1 ′ shown in FIG. 5A by classifying the coupled sphere 220 and the uncoupled sphere 220 by color. The space 1 '(filling structure model) shown by is shown. As shown in FIG. 5 (b), a group of coupled spheres 220 (that is, a group of coupled active materials) only near the upper surface of the space 1 ′ (the portion surrounded by the alternate long and short dash line in FIG. 5 (b)). It can be seen that is distributed. Therefore, it is understood that the coupling from the lower surface to the upper surface of the space 1 'is not realized (for example, the movement of ions from the lower surface to the upper surface of the space 1' is not realized). For this reason, it can be seen that the connectivity of the sphere 220 is improved by arranging the linear member 300 as shown in FIG. 4A in the space 1 ′ shown in FIG. 5A.

  As described above, according to the filling structure simulation apparatus 10 of the present embodiment, even when a conductive auxiliary material is introduced in order to improve the connectivity of the active material, the particles 100 and the conductive material simulating the active material are used. Using the linear member 300 that simulates the auxiliary material, the bonding property of the particles 100 is suitably evaluated. Specifically, in this embodiment, the linear member 300 different from the particle 100 is arranged in the space 1 ′ after being compressed. That is, in the present embodiment, the space 1 in which the plurality of mass points 211 are arranged on the surface of the linear member 300 and the linear member 300 is arranged is not compressed. For this reason, in this embodiment, the molecular dynamics calculation for compressing the space 1 is performed only on the particle 100. In other words, in the present invention, the molecular dynamics calculation for compressing the space 1 is not performed on the linear member 300. Therefore, even if the linear member 300 is disposed in the space 1 ′ after compression, there is no possibility that the molecular dynamics calculation for compressing the space 1 is broken. Therefore, according to the present embodiment, even when a conductive auxiliary material is introduced in order to improve the binding of the active material, the particles 100 simulating the active material and the linear member 300 simulating the conductive auxiliary material The filling structure is suitably reproduced. As a result, in consideration of the presence of the linear member 300 that simulates the conductive auxiliary material, the binding property of the particles 100 that simulate the active material is suitably evaluated.

  The present invention is not limited to the above-described embodiment, and can be appropriately changed without departing from the gist or concept of the invention that can be read from the claims and the entire specification, and a filling structure simulation accompanying such a change A method, a filling structure simulation apparatus, and a computer program are also included in the technical scope of the present invention.

1 space (before compression)
1 'space (after compression)
10 Filling structure simulation 11 CPU
111 Mass Point Arrangement Processing Unit 112 Particle Arrangement Processing Unit 113 Compression Processing Unit 114 Linear Member Arrangement Processing Unit 115 Evaluation Processing Unit 200 Particle 210 Ellipsoid 211 Mass Point 220 Sphere 300 Linear Member

Claims (4)

A mass arrangement step of arranging a plurality of mass points on the surface of each of the plurality of particles;
A particle disposing step of disposing the plurality of particles in space so as not to overlap each other;
A compression step of compressing the space while setting a repulsive force acting between the plurality of particles in a state where the relative positions of the plurality of mass points in each of the plurality of particles are fixed;
And a linear member arranging step of randomly arranging the linear members in the space compressed in the compressing step.   The method further comprises an evaluation step of evaluating the connectivity of the plurality of particles in consideration of the presence of the linear member using the space in which the plurality of particles and the linear member are arranged. 2. The filling structure simulation method according to 1. A mass point arrangement means for arranging a plurality of mass points on the surface of each of the plurality of particles;
Particle arranging means for arranging the plurality of particles in space so as not to overlap each other;
A compression means for compressing the space while setting a repulsive force acting between the plurality of particles in a state where the relative positions of the plurality of mass points in each of the plurality of particles are fixed;
A filling structure simulation device comprising: linear member arranging means for randomly arranging linear members in the space compressed in the compression step. On the computer,
A mass arrangement step of arranging a plurality of mass points on the surface of each of the plurality of particles;
A particle disposing step of disposing the plurality of particles in space so as not to overlap each other;
A compression step of compressing the space while setting a repulsive force acting between the plurality of particles in a state where the relative positions of the plurality of mass points in each of the plurality of particles are fixed;
A linear member arranging step of randomly arranging linear members in the space compressed in the compressing step.