JP2019089920A - Production system, method and program of crosslinkage model - Google Patents

Abstract

To exhibit proper physical quantity in which a bond of a crosslinking agent is heterogenic to one polymer model and a plurality of polymer models are bound.SOLUTION: A system has a reaction treatment execution part 11 for executing a reaction treatment binding a polymer particle 2 and a crosslinking agent particle 3 at set crosslinking probability, a binding condition set part 12 for setting either a binding possible condition or a binding impossible condition used in a next reaction treatment on the crosslinking agent particle 3 already bound to the polymer particle 2, and a crosslinking probability changing part 13. The binding possible condition makes binding of the crosslinking agent particle 3 possible, and a prescribed number N1 of the polymer particles 2b around the polymer particles 2a bound thereto impossible. The binding impossible condition makes binding of the crosslinking agent particle 3 and the polymer particles 2a bound thereto impossible. The crosslinking probability changing part 13 makes crosslinking probability T2 of a prescribed number N2 of the polymer particles 2b with polymer particles 2a made binding impossible as a center higher than crosslinking probability T1 of other polymer particles 2c.SELECTED DRAWING: Figure 2

Description

  The present invention relates to a crosslink model generation system, method and program used to calculate viscoelasticity by molecular dynamics calculation.

  For example, it is difficult to observe the cross-linking distribution by experiment for a vulcanized rubber which is vulcanized by adding a crosslinking agent such as sulfur to unvulcanized rubber. It is known that the cross-linking distribution affects the viscoelasticity, and if it is possible to analyze the relationship between the cross-linking distribution of particles and the viscoelasticity by computer simulation using CAE (Computer Aided Engineering), it is preferable to advance research and development. Conceivable.

  As a method of generating a cross-linking model in which a plurality of polymer particles are linked by beads and a crosslinking model in which cross-linking agent particles are linked, all polymer particles are cross-linked to a polymer model in which multiple polymer particles are linked by beads It is known to carry out a crosslinking process (reaction process) by molecular dynamics calculation, which is set to be capable of binding to an agent particle. In the reaction process, polymer particles constituting the polymer model and crosslinker particles within a predetermined distance are bonded with a predetermined probability.

  As another method of generating a crosslinking model, for example, Non-Patent Document 1 discloses that crosslinkable particles are specified for a polymer model. The setting of the crosslinkable particles is performed by specifying the number of non-crosslinkable particles disposed between the crosslinkable particles. According to this, for example, when the first and 80th crosslinkable particles are designated, the particles in between are set as non-crosslinkable particles. It is disclosed to make the distribution of crosslinks non-uniform by changing the number of non-crosslinkable particles placed between the crosslinkable particles.

  There is a requirement for the polymer model to produce a heterogeneous crosslink model in which the crosslinker particles are nonuniformly bonded. However, in the cross-linking model produced by the above two methods, cross-linker particles are uniformly bonded to a linear polymer model, and in the above two methods, a non-uniform cross-linking model can be generated. Can not.

  As a method of generating a heterogeneous crosslinking model, in Patent Document 1, at least three continuous preferential crosslinking particles are set to the polymer model, and the preferential crosslinking particles are set to have a higher crosslinking probability than other particles. It is stated that it is done. It is described that this makes it possible to generate a heterogeneous crosslinking model having a heterogeneous distribution of crosslinking with respect to the polymer model.

  However, when the SS curve (stress-strain curve; stress-strain curve) was determined using the heterogeneous crosslinking model generated by the method of Patent Document 1, a phenomenon in which an increase in stress did not occur with an increase in strain occurred. . It is considered that this is because the crosslinker particles are nonuniformly bonded to one polymer model, but the polymer models are not crosslinked and the entire system is not bonded. This is because a short distance intramolecular loop structure is formed in one polymer model, and crosslinker particles are wasted to form the intramolecular loop structure, so a plurality of polymer models do not bond to each other. It is considered to be. The intramolecular loop structure is a structure in which one crosslinker particle 3 is bonded to two adjacent polymer particles 2 as shown in FIG. 4 (d).

JP, 2015-187189, A

FY 2009-FY 2011 Achievement Report Nanotechnology / Advanced materials practical research and development "R & D of rubber material for ultra-low fuel consumption tire by three-dimensional nano hierarchical structure control", February 2012, new administrative agency new energy · National Institute of Advanced Industrial Science and Technology, pages 8-9

  The present invention has been made in view of such problems, and the purpose thereof is that bonding of crosslinker particles to one polymer model is not uniform and plural polymer models are combined. It is an object of the present invention to provide a generation system, method and program of a crosslinking model capable of expressing various physical quantities.

  The present invention takes the following measures to achieve the above object.

That is, the generation system of the crosslinking model of the present invention is
A system having a plurality of polymer models in which a plurality of polymer particles are linked in a linear or branched manner, and a plurality of crosslinker particles, and generating a crosslink model in which the polymer model and the crosslinker particles are combined,
A molecular dynamics calculation is performed based on analysis conditions set in advance, and a reaction process is performed in which polymer particles and crosslinker particles within a predetermined distance from each other at a predetermined timing are bonded to the polymer particles with the crosslinking probability set. Reaction processing execution units that are repeatedly executed;
And a bonding condition setting unit that sets any of bondable conditions and non-bondable conditions to the conditions used in the next reaction process for the crosslinker particles already bonded to the polymer particles,
And a crosslinking probability changing unit configured to change the crosslinking probability set to the polymer particle,
The bondable conditions are conditions that make it possible to bond the crosslinker particles and make it impossible to bond a predetermined number of polymer particles centered on the polymer particles bonded to the crosslinker particles,
The non-bonding condition is a condition that makes the cross-linker particle and the polymer particle bonded to the cross-linker particle non-bonded.
The crosslinking probability changing unit is configured to make the crosslinking probability of a predetermined number of polymer particles centering on the polymer particles bonded to the crosslinking agent particles for which the non-bonding condition is set higher than the crosslinking probability of other polymer particles. change.

In this way, by setting the bondable condition and the bondable condition, it is possible to prevent the crosslinker particle already bonded to the polymer particle from bonding to the nearby polymer particle, and to suppress the occurrence of the intramolecular loop structure.
By setting possible binding conditions, the crosslinker particles already bonded can be bonded to another polymer particle, and the reaction process can be continued so that one crosslinker particle is bonded to a plurality of polymer particles. .
By setting the non-bonding condition, other crosslinker particles can be bonded to the polymer particle in a position close to the polymer particle to which the crosslinker particles are bonded, and a site where the crosslinker particles can be bonded can sufficiently be secured in the polymer model. Thus, it is possible to increase the binding of particles to express an appropriate physical quantity.
One polymer model, since the probability of cross-linking of a given number of polymer particles centered on polymer particles bound to crosslinker particles for which non-binding conditions have been set is modified to be higher than the probability of cross-linking of other polymer particles. It is possible to make the bonding of the crosslinker particles uneven.
Therefore, the bonding of the crosslinker particles to one polymer model is not uniform, and a plurality of polymer models can be linked to express an appropriate physical quantity.

FIG. 1 is a block diagram illustrating a system for generating a crosslinking model of the present invention. Explanatory drawing regarding the crosslinking probability, bondable conditions, and bond impossible conditions set with respect to the polymer particle which comprises a polymer model, and a crosslinking agent particle. The flowchart which shows the model production | generation process routine performed with the production | generation system of this invention. (A) The figure which shows the bonding conditions of the polymer particle of the comparative example 1. FIG. (B) A diagram showing the bonding conditions of the polymer particles of Comparative Example 2. (C) A diagram showing a short distance intramolecular loop structure. FIG. 3 shows the radial distribution function of the crosslinker particles according to the crosslink model obtained by the system and method of the present invention and the crosslink model of the prior art. FIG. 5 shows stress-elongation ratio curves from a crosslink model obtained by the system and method of the present invention and a crosslink model according to the prior art.

  Hereinafter, an embodiment of the present invention will be described with reference to the drawings.

[Generation system of bridge model]
The system of the present embodiment is a system (apparatus) that generates a crosslink model for molecular dynamics calculation, which is used to calculate the viscoelasticity by molecular dynamics calculation. The crosslinking model includes, for example, a rubber obtained by crosslinking a crosslinking agent such as sulfur with a polymer. The crosslinking agent is expressed as crosslinking agent particles, and the polymer is expressed as a polymer model in which a plurality of polymer models are linked in a linear or branched manner.

  As shown in FIG. 1, the system 1 includes an initial setting unit 10, a reaction processing execution unit 11, a coupling condition setting unit 12, and a crosslinking probability changing unit 13. Each of these units 10 to 13 has the cooperation of software and hardware when the CPU executes a model generation processing routine shown in FIG. 3 stored in advance in an information processing apparatus such as a personal computer having a CPU, a memory, various interfaces and the like. It is realized by working.

  The initial setting unit 10 shown in FIG. 1 receives an operation from the user via a known operation unit such as a keyboard or a mouse, sets information on the polymer model, sets the crosslinking agent such as sulfur, and molecules required for crosslinking. The setting of various analysis conditions used for dynamics calculation is executed, and these are stored in the memory.

The initial setting unit 10 shown in FIG. 1 is cross-linked in FIG. 2 (b) with respect to each of the polymer particles 2 (indicated by circles in the figure) constituting the linear polymer model shown in FIG. 2 (a). A predetermined first crosslinking probability T1 representing the probability of crosslinking with the agent particle 3 (indicated by a filled circle in the drawing) is set.
In addition, in this embodiment, although the linear model in which several particle | grains were connected in series is mentioned as an example, it is not limited to this. For example, it may be a branched model having a branch.

  The reaction process execution part 11 shown in FIG. 1 performs molecular dynamics calculation based on analysis conditions set in advance, and executes the reaction process at a predetermined timing. As an example of the predetermined timing, there is a time when a predetermined time on analysis has elapsed. The reaction process combines the polymer particles 2 and the crosslinker particles 3 within a predetermined distance with each other at a predetermined timing, with the crosslinking probability (first crosslinking probability T1, second crosslinking probability T2) set for the polymer particles 2 Repeat the reaction process.

  As shown in FIG. 2 (c), the bonding condition setting unit 12 shown in FIG. 1 is capable of bonding to the crosslinker particles 3 already bonded to the polymer particles 2 under the conditions used in the next reaction process. And set one of the unjoinable conditions. FIG. 2 (c) shows the unbondable particles without hatching, without filling the unbondable particles. In the present embodiment, one of the combining condition and the non-binding condition is set at random, but it is not limited to this. For example, it may be based on a predetermined rule such as allocation in order.

  As shown in FIG. 2 (c), the condition capable of being combined enables the crosslinker particles 3 to be combined, and a predetermined number N1 (four in the figure) centering on the polymer particles 2a combined with the crosslinker particles 3 The conditions under which the polymer particles 2b of (1) can not be bonded. The other polymer particles 2c can be bonded. In the present embodiment, the predetermined number N1 is set to four, but can be changed as appropriate.

  The non-bonding conditions are conditions under which the crosslinker particles 3 and the polymer particles 2a bonded to the crosslinker particles 3 can not be bonded. The other polymer particles 2b, 2c are attachable.

  The crosslinking probability changing unit 13 shown in FIG. 1 changes the crosslinking probability set for the polymer particle 2. Specifically, as shown in FIG. 2C, the crosslinking probability T2 of the polymer particles 2b of a predetermined number N2 centered on the polymer particles 2a bonded to the crosslinker particles 3 for which binding impossible conditions are set, It changes so that it may become higher than the crosslinking probability T1 of the polymer particle 2c. In the present embodiment, the predetermined number N2 is set to 3, but it can be changed as appropriate.

  The bonding condition setting unit 12 shown in FIG. 1 sets bonding conditions for all the crosslinker particles 3 already bonded to the polymer particles 2. Thereafter or simultaneously, the crosslinking probability changing unit 13 changes the crosslinking probability T2 of the predetermined number N2 of polymer particles 2b to be higher than the crosslinking probability T1 of the other polymer particles 2c. Thereafter, the reaction process execution unit 11 performs molecular dynamics calculation, and executes the next reaction process at a predetermined timing. The setting of bonding conditions by the bonding condition setting unit 12 and the change of the crosslinking probability until all the crosslinker particles 3 are bonded to a predetermined number (two in the present embodiment) of polymer particles 2 per one crosslinker particle 3 The change of the crosslinking probability by the unit 13 and the execution of the reaction process by the reaction process execution unit 11 using the coupling condition are repeated.

[Method of generating a crosslinking model]
A method of generating a crosslinking model using the above system 1 will be described with reference to FIG.

  First, in step ST1, the initial setting unit 10 shown in FIG. 1 is based on the set data, as shown in FIG. 2 (a), for all the polymer particles 2 constituting the polymer model, the crosslinker particles A predetermined first crosslinking probability T1 indicating the probability of crosslinking with 3 is set.

  In the next step ST2, the reaction processing execution unit 11 shown in FIG. 1 performs molecular dynamics calculation based on analysis conditions set in advance, and polymer particles 2 and crosslinker particles within a predetermined distance from each other at predetermined timing. A reaction process is carried out in which 3 and 3 are bonded to the polymer particle 2 with the crosslinking probability (first crosslinking probability T1).

Specifically, in the present embodiment, LAMMPS (Large-scale Atomic / Molecularly Massively Parallel Simulator) is used for calculation of molecular dynamics. In LAMMPS, setting and reaction processing of the first crosslinking probability T1 are performed by executing the following command.
fix BOND all bond / create 1000 2 3 1.1 prob 0.8 123 iparam 3 4 jparam 2 4
Here, an identifier is assigned to each particle. The identifier “2” means polymer particles 2 and the identifier “3” means crosslinker particles 3. In this command, when a predetermined time (1000 steps) has elapsed in analysis, a predetermined distance is set to 1.1 for the bond between the crosslinker particle 3 having the identifier "2" and the polymer particle 2 having the identifier "3", The first crosslinking probability T1 is 0.8. The next 3 in iparam represents the maximum number of bonded polymer particles, and 4 represents the identifier after reaction. That is, when the number of bonds is 3, the polymer particle 2 having the identifier "2" changes to the identifier "4" and is excluded from the target of the crosslinking reaction. Also, 2 following jparam represents the maximum number of bonds of crosslinked particles, and 4 represents an identifier after reaction. The crosslinked particles 3 having the identifier “3” change to the identifier “4” when the number of bonds is 2, and are excluded from the target of the crosslinking reaction.

  In the next step ST3, the bonding condition setting unit 12 shown in FIG. 1 is capable of bonding and not being bondable to the conditions used in the next reaction process with respect to the crosslinker particles 3 already bonded to the polymer particles 2. Set one of the In this embodiment, they are set randomly.

  In the next step ST3 ', the crosslinking probability changing unit 13 shown in FIG. 1 is a predetermined number N2 (three in the figure) centered on the polymer particles 2a bonded to the crosslinker particles 3 for which the non-bonding conditions are set. The crosslinking probability T2 of the polymer particles 2b is changed to be higher than the crosslinking probability T1 of the other polymer particles 2c.

  The setting of the bonding conditions performed in step ST3 and the change in the crosslinking probability performed in step ST3 ′ are repeatedly performed until it is performed for all the crosslinker particles 3 already bonded to the polymer particles 2 (ST4: YES). (ST4: NO).

  In the next step ST5, it is determined whether a predetermined termination condition is satisfied, and when it is determined that the predetermined termination condition is not satisfied (ST5: NO), the process proceeds to step ST2, and the reaction process execution unit 11 Molecular dynamics calculation and reaction processing are performed according to the conditions (ST2). If it is determined that the predetermined termination condition is satisfied (ST5: YES), the model generation processing is terminated because the crosslinking model is generated. The predetermined termination conditions in the present embodiment are set such that all the crosslinker particles 3 are bonded to a predetermined number (two) of polymer particles 2 per one crosslinker particle 3, but can be set as appropriate. It is.

  In order to confirm the effectiveness of the above system and method, a crosslink model described below was generated, and molecular dynamics calculations were performed using the crosslink model to obtain a stress-extension ratio curve. In all of the following, the polymer lengths are equal.

Comparative Example 1
All of the 400 crosslinker particles 3 were bonded to a 100 polymer model in which 100 polymer particles 2 are connected.
As shown in FIG. 4A, the crosslinking probability was set such that all the polymer particles react with the crosslinking agent particles 3 with the same probability T1 to generate a crosslinking model.

Comparative example 2
As shown in FIG. 4 (b), based on the description of Non-Patent Document 1, crosslinkable polymer particles 2 are set at 10 intervals with respect to the polymer model, and other particles 2 are set as non-crosslinkable polymer particles. And produced a cross-linking model. The hatched polymer particles 2 are not bondable, and the unshaded polymer particles 2 are bondable.

Comparative example 3
As shown in FIG. 4 (c), based on the description of Patent Document 1, the crosslinking probability T2 is set to five continuous preferential crosslinked polymer particles 2 with respect to the polymer model, and the crosslinking probability of the other polymer particles 2 is T1 was used to generate a crosslinking model. T2> T1.

Example 1
A cross-linking model was generated using the apparatus and method described in the present invention.

  FIG. 5 shows the radial distribution function of the crosslinker particles 3 for Comparative Examples 1 to 3 and Example 1, respectively. In Comparative Examples 1 and 2, since the radial distribution function of the crosslinker particles 3 pulsates around 1, it can be seen that the crosslinker particles 3 are uniformly bonded in a uniform crosslink model. On the other hand, Comparative Example 3 and Example 1 are inhomogeneous crosslinking models in which the crosslinker particles 3 are nonuniformly bonded because the radial distribution function of the crosslinker particles 3 has a peak exceeding 1. I understand.

FIG. 6 shows stress-extension ratio curves for Comparative Examples 1 to 3 and Example 1, respectively. According to FIG. 6, Example 1 is heterogeneous crosslinking, and the rise of the stress with respect to the elongation ratio is fast, and an appropriate physical quantity is expressed. The comparative example 1 has a small initial stress, probably because of the presence of the intramolecular loop structure, and the non-uniformness compared with the comparative example 2 makes the stress rise faster. The comparative example 2 has a slow rise in stress due to uniform crosslinking. In Comparative Example 3, the polymer model has a lot of crosslinking with itself, and the stress is in a low crosslinking form.
Therefore, according to the present invention, the bonding of the crosslinker particles to one polymer model is nonuniform, and a plurality of polymer models can be bonded to develop an appropriate physical quantity.

As described above, the generation system of the crosslinking model of the present embodiment is
In a system having a plurality of polymer models in which a plurality of polymer particles 2 are linked in a linear or branched manner, and a plurality of crosslinker particles 3, and generating a crosslink model in which the polymer model and the crosslinker particles 3 are combined. There,
Molecular dynamics calculation is performed based on analysis conditions set in advance, and polymer particles 2 and crosslinker particles 3 within a predetermined distance from each other at predetermined timing are bonded to polymer particles 2 with a crosslinking probability T1 set. A reaction processing execution unit 11 that repeatedly executes the reaction processing;
A bonding condition setting unit 12 for setting any one of bonding possible conditions and bonding impossible conditions to the conditions used in the next reaction process for the crosslinker particles 3 already bonded to the polymer particles 2;
And a crosslinking probability changing unit 13 for changing the crosslinking probability set to the polymer particle 2;
The bondable conditions are conditions under which the crosslinker particles 3 can be bonded and the polymer particles 2b of a predetermined number N1 centering on the polymer particles 2a bonded to the crosslinker particles 3 can not be bonded,
The non-bonding conditions are conditions under which the crosslinker particles 3 and the polymer particles 2a bonded to the crosslinker particles 3 can not be bonded,
The crosslinking probability changing unit 13 sets the crosslinking probability T2 of the polymer particles 2b of a predetermined number N2 centered on the polymer particles 2a bonded to the crosslinking agent particles 3 for which binding impossible conditions are set to the crosslinking probability T1 of the other polymer particles 2c. Change to be higher than

The method of generating the crosslinking model of the present embodiment is
In a system having a plurality of polymer models in which a plurality of polymer particles 2 are linked in a linear or branched manner, and a plurality of crosslinker particles 3, and generating a crosslink model in which the polymer model and the crosslinker particles 3 are combined. There,
Molecular dynamics calculation is performed based on analysis conditions set in advance, and polymer particles 2 and crosslinker particles 3 within a predetermined distance from each other at predetermined timing are bonded to polymer particles 2 with a crosslinking probability T1 set. Step ST2 of repeatedly executing the reaction process;
Step ST3 of setting any of bondable conditions and bond impossible conditions to the conditions used in the next reaction process for the crosslinker particles 3 already bonded to the polymer particles 2;
And v. Changing the crosslinking probability set for the polymer particle, ST3 ′.
The bondable conditions are conditions under which the crosslinker particles 3 can be bonded and the polymer particles 2b of a predetermined number N1 centering on the polymer particles 2a bonded to the crosslinker particles 3 can not be bonded,
The non-bonding conditions are conditions under which the crosslinker particles 3 and the polymer particles 2a bonded to the crosslinker particles 3 can not be bonded,
The step ST3 'of changing the crosslinking probability is the crosslinking probability T2 of the polymer particles 2b of a predetermined number N2 centered on the polymer particles 2a bonded to the crosslinker particles 3 for which non binding conditions are set, to the other polymer particles 2c. It is changed to be higher than the crosslinking probability T1.

Thus, by setting the bondable condition and the bondable condition, it is possible to prevent the crosslinker particle 3 already bonded to the polymer particle 2 from bonding to the nearby polymer particle 2 and suppress the generation of the intramolecular loop structure. it can.
By setting the conditions that allow bonding, the crosslinker particles 3 that have already been bonded can be bonded to the other polymer particles 2, and the reaction process is continued such that one crosslinker particle 3 is bonded to a plurality of polymer particles 2. can do.
By setting the non-bonding condition, another crosslinker particle 3 can be bonded to the polymer particle in a position close to the polymer particle 2a to which the crosslinker particle 3 is bonded, and a location where the crosslinker particle 3 can be bonded in the polymer model It is possible to secure sufficient and increase the binding of particles to express an appropriate physical quantity.
Change the crosslinking probability T2 of the predetermined number N2 of polymer particles 2b centered on the polymer particles 2a bonded to the crosslinker particles 3 for which the non-binding condition is set to be higher than the crosslinking probability T1 of the other polymer particles 2c As a result, it becomes possible to make the bonding of the crosslinker particles 3 uneven with respect to one polymer model.
Therefore, the bonding of the crosslinker particles 3 to one polymer model is inhomogeneous, and a plurality of polymer models can be bonded to express an appropriate physical quantity.

  In the present embodiment, setting of bonding conditions, change of crosslinking probability, and execution of reaction treatment using bonding conditions until all crosslinker particles 3 are bonded to a predetermined number of polymer particles 2 per one crosslinker particle 3 repeat.

  In this way, it is possible to obtain a crosslinking model in which all the crosslinker particles 3 are bonded to the polymer model.

  In the present embodiment, the combining condition setting unit 12 randomly sets the combining possible condition and the combining impossible condition.

  In this way, the reaction of the crosslinking agent particles 3 can be facilitated.

  The computer program according to the present embodiment is a program that causes a computer to execute the steps constituting the above method. By executing this program, it is also possible to obtain the effects of the above method. In other words, it can be said that the above method is used.

  As mentioned above, although embodiment of this invention was described based on drawing, it should be thought that a specific structure is not limited to these embodiment. The scope of the present invention is indicated not only by the description of the embodiments described above but also by the claims, and further includes all modifications within the meaning and scope equivalent to the claims.

  For example, the order of execution of each process such as operations, procedures, steps, and steps in the apparatuses, systems, programs, and methods shown in the claims, the specification, and the drawings is the output order of the previous process. It can be realized in any order as long as it is not used in processing. Even if the flow in the claims, the description and the drawings is described using “first”, “next” and the like for convenience, it does not mean that execution in this order is essential. .

  For example, although each of the units 10 to 13 shown in FIG. 1 is realized by executing a predetermined program by the CPU of the computer, each unit may be configured by a dedicated memory or a dedicated circuit.

  In the system of this embodiment, the units 10 to 13 are mounted on one computer, but the units 10 to 13 may be distributed and mounted on a plurality of computers.

  It is possible to adopt the structure adopted in each of the above-described embodiments in any other embodiment. The specific configuration of each part is not limited to the above-described embodiment, and various modifications can be made without departing from the spirit of the present invention.

2 ... polymer particle 3 ... crosslinking agent particle 11 ... reaction processing execution unit 12 ... bonding condition setting unit 13 ... crosslinking probability changing unit T1, T2 ... crosslinking probability

Claims (7)

A system having a plurality of polymer models in which a plurality of polymer particles are linked in a linear or branched manner, and a plurality of crosslinker particles, and generating a crosslink model in which the polymer model and the crosslinker particles are combined,
A molecular dynamics calculation is performed based on analysis conditions set in advance, and a reaction process is performed in which polymer particles and crosslinker particles within a predetermined distance from each other at a predetermined timing are bonded to the polymer particles with the crosslinking probability set. Reaction processing execution units that are repeatedly executed;
And a bonding condition setting unit that sets any of bondable conditions and non-bondable conditions to the conditions used in the next reaction process for the crosslinker particles already bonded to the polymer particles,
And a crosslinking probability changing unit configured to change the crosslinking probability set to the polymer particle,
The bondable conditions are conditions that make it possible to bond the crosslinker particles and make it impossible to bond a predetermined number of polymer particles centered on the polymer particles bonded to the crosslinker particles,
The non-bonding condition is a condition that makes the cross-linker particle and the polymer particle bonded to the cross-linker particle non-bonded.
The crosslinking probability changing unit is configured to make the crosslinking probability of a predetermined number of polymer particles centering on the polymer particles bonded to the crosslinking agent particles for which the non-bonding condition is set higher than the crosslinking probability of other polymer particles. A modified bridge model generation system.   The setting of the bonding conditions, the change of the crosslinking probability and the execution of the reaction process using the bonding conditions are repeated until all the crosslinker particles bond to a predetermined number of polymer particles per one crosslinker particle. The system according to 1.   The system according to claim 1, wherein the coupling condition setting unit randomly sets the coupling possible condition and the coupling impossible condition. A computer generates a cross-linking model in which a plurality of polymer models includes a plurality of polymer models in which a plurality of polymer particles are linked in a linear or branched form and a plurality of crosslinker particles, and the polymer model and the crosslinker particles are combined There,
A molecular dynamics calculation is performed based on analysis conditions set in advance, and a reaction process is performed in which polymer particles and crosslinker particles within a predetermined distance from each other at a predetermined timing are bonded to the polymer particles with the crosslinking probability set. Repeatedly executing steps,
Setting any one of bondable conditions and non-bondable conditions to the conditions used in the next reaction process for the crosslinker particles already bonded to the polymer particles;
Changing the crosslinking probability set for the polymer particles,
The bondable conditions are conditions that make it possible to bond the crosslinker particles and make it impossible to bond a predetermined number of polymer particles centered on the polymer particles bonded to the crosslinker particles,
The non-bonding condition is a condition that makes the cross-linker particle and the polymer particle bonded to the cross-linker particle non-bonded.
In the step of changing the crosslinking probability, the crosslinking probability of a predetermined number of polymer particles centering on the polymer particle bonded to the crosslinker particle for which the non-bonding condition is set is higher than the crosslinking probability of other polymer particles. To change, how to generate a crosslink model.   The setting of the bonding conditions, the change of the crosslinking probability and the execution of the reaction process using the bonding conditions are repeated until all the crosslinker particles bond to a predetermined number of polymer particles per one crosslinker particle. The method described in 4.   The method according to claim 4 or 5, wherein one of the combining condition and the non-binding condition is set at random.   A program that causes a computer to execute the method according to any one of claims 4 to 6.

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