Reaction index calculation device, manufacturing method, reaction index calculation method, and reaction index calculation program
The reaction index calculation device optimizes polymer mixtures by calculating molecular dynamics and index values, reducing the need for experimental determination and workload in polymer reactivity assessment.
Patent Information
- Authority / Receiving Office
- WO · WO
- Patent Type
- Applications
- Current Assignee / Owner
- RESONAC CORP
- Filing Date
- 2024-12-24
- Publication Date
- 2026-07-02
Smart Images
Figure JP2024045720_02072026_PF_FP_ABST
Abstract
Description
Reaction Index Calculation Device, Manufacturing Method, Reaction Index Calculation Method, and Reaction Index Calculation Program
[0001] The present disclosure relates to a reaction index calculation device, a manufacturing method, a reaction index calculation method, and a reaction index calculation program.
[0002] Polymer mixtures have different reactivities depending on the types of polymers to be mixed, the blending ratios, etc. Therefore, it is required to optimize the combination and blending ratio of polymers according to the intended use.
[0003] Japanese Patent Application Laid-Open No. 2021-066758
[0004] Here, in realizing various optimizations such as the combination and blending ratio of polymers, the method of determining reactivity by experiments has a problem of high workload.
[0005] The present disclosure reduces the workload when optimizing polymer mixtures.
[0006] The reaction index calculation device according to the first aspect of the present disclosure includes a molecular dynamics calculation unit that performs molecular dynamics calculations in a system in which a first model and a second model, which are models of a first compound and a second compound constituting a polymer mixture, are mixed, and during the molecular dynamics calculations, an existence probability calculation unit that calculates the existence probability at each interatomic distance of two atoms related to the reaction between the first compound and the second compound using a radial distribution function, a sum calculation unit that calculates the sum up to the first peak of the calculated existence probability as a first index value indicating the reactivity when the first compound and the second compound are mixed, and a first output unit that outputs, for each combination, the first index value in association with it when the first index value indicating the reactivity is calculated for a plurality of combinations of the first compound and the second compound.
[0007] The second aspect of the present disclosure is the reaction index calculation device according to the first aspect, wherein the first peak is the interatomic distance at which the differential value of the existence probability becomes zero for the first time when the interatomic distance is changed from the shorter to the longer.
[0008] A third aspect of the present disclosure is a reaction index calculation device according to the first or second aspect, comprising: a free volume calculation unit that calculates the free volume in a system containing only the first model, generated in the molecular dynamics calculation unit, as a second index value indicating the reactivity when the first compound and the second compound are mixed; and a second output unit that, when the second index values indicating the reactivity have been calculated for a plurality of combinations of the first compound and the second compound, outputs the second index values in association with each combination.
[0009] A fourth aspect of the present disclosure is a reaction index calculation device according to any one of the first to third aspects, comprising: a cohesive energy calculation unit that calculates a cohesive energy as a third index value indicating the reactivity when the first compound and the second compound are mixed, which is the difference between a first energy calculated for a system including a first model of multiple molecules, which is a model of a first compound of multiple molecules, generated in the molecular dynamics calculation unit, and a second energy obtained by multiplying the energy calculated for a system including a first model of one molecule, which is a model of a first compound of one molecule, generated in the molecular dynamics calculation unit, by the number of molecules; and a third output unit that, when the third index value indicating the reactivity is calculated for multiple combinations of the first compound and the second compound, outputs the third index value associated with each combination.
[0010] A fifth aspect of this disclosure is a reaction index calculation device according to the first aspect, wherein the first output unit, with the combination of the first compound and the second compound fixed, outputs the first index value corresponding to each blending ratio when the first index value indicating the reactivity has been calculated for a plurality of blending ratios.
[0011] A sixth aspect of the present disclosure is a reaction index calculation device according to the first aspect, wherein the first output unit outputs the first index value associated with each combination and each mixing ratio when the process of calculating the first index value indicating the reactivity for each of the multiple combinations of the first compound and the second compound is performed for each of the multiple combinations of the first compound and the second compound, while the combination of the first compound and the second compound is fixed.
[0012] A seventh aspect of this disclosure is a reaction index calculation apparatus according to the fifth aspect, wherein the first compound is an isocyanate group-containing copolymer, and the second compound is a hydroxyl group-containing ethylenically unsaturated compound.
[0013] An eighth aspect of the present disclosure is a method for producing an adhesive composition, wherein the isocyanate group-containing copolymer and the hydroxyl group-containing ethylenically unsaturated compound are mixed in a blending ratio based on a first index value calculated by the reaction index calculation device described in the seventh aspect to produce an adhesive composition or bonding agent composition.
[0014] A reaction index calculation method according to the ninth aspect of the present disclosure is a method in which a computer performs molecular dynamics calculations in a system in which a first model and a second model, which are models of a first compound and a second compound constituting a polymer mixture, are mixed; during the molecular dynamics calculations, the probability of existence of two atoms involved in the reaction of the first compound and the second compound at each interatomic distance is calculated using a radial distribution function; the sum of the calculated existence probabilities up to the first peak is calculated as a first index value indicating the reactivity when the first compound and the second compound are mixed; and when the first index value indicating the reactivity is calculated for multiple combinations of the first compound and the second compound, the computer performs the steps of outputting the first index value in association with each combination.
[0015] A reaction index calculation program according to a tenth aspect of this disclosure causes a computer to perform the following steps: perform molecular dynamics calculations in a system in which a first model and a second model, which are models of a first compound and a second compound constituting a polymer mixture, are mixed; calculate the probability of existence at each interatomic distance of two atoms involved in the reaction of the first compound and the second compound using a radial distribution function during the molecular dynamics calculations; calculate the sum of the calculated probability of existence up to the first peak as a first index value indicating the reactivity when the first compound and the second compound are mixed; and, if the first index value indicating the reactivity has been calculated for multiple combinations of the first compound and the second compound, output the first index value associated with each combination.
[0016] According to this disclosure, the workload involved in optimizing polymer mixtures can be reduced.
[0017] Figure 1 shows an example of a reaction index calculation device and an example of its application. Figure 2 shows an example of the hardware configuration of the reaction index calculation device. Figure 3 shows a detailed configuration example of the first index calculation unit. Figure 4 shows a specific example of processing by the first index calculation unit. Figure 5 shows a detailed configuration example of the second index calculation unit. Figure 6 shows a specific example of processing by the second index calculation unit. Figure 7 shows a comparative example of the processing results by the first and second index calculation units. Figure 8 shows a detailed configuration example of the third index calculation unit. Figure 9 shows a specific example of processing by the third index calculation unit. Figure 10 shows a comparative example of the processing results by the second and third index calculation units. Figure 11 is an example of a flowchart showing the flow of combination search processing by the reaction index calculation device. Figure 12 is an example of a flowchart showing the flow of blending ratio search processing by the reaction index calculation device.
[0018] Each embodiment will be described below with reference to the attached drawings. In this specification and the drawings, components having substantially the same functional configuration are denoted by the same reference numerals, and redundant descriptions will be omitted.
[0019] [First Embodiment] <Reaction Index Calculation Apparatus and Application Examples> First, an example of a reaction index calculation apparatus according to the first embodiment and an application example of the reaction index calculation apparatus according to the first embodiment will be described. Figure 1 is a diagram showing an example of a reaction index calculation apparatus and an application example of the reaction index calculation apparatus.
[0020] The reaction index calculation device 100 according to the first embodiment has a reaction index calculation program installed. When this program is executed, the reaction index calculation device 100 functions as a molecular dynamics calculation unit 110, a first index calculation unit 120, a second index calculation unit 130, and a third index calculation unit 140.
[0021] The molecular dynamics calculation unit 110 is a functional unit that simulates the movement of atoms and molecules, and in the first embodiment, it performs molecular dynamics calculations based on instructions from any of the index calculation units from the first index calculation unit 120 to the third index calculation unit 140.
[0022] The first index calculation unit 120 receives from the user the settings for a first model, which is a model of the first compound constituting the polymer mixture, and a second model, which is a model of the second compound constituting the polymer mixture. In the first embodiment, the first compound and the second compound are polymers that undergo a crosslinking reaction when mixed.
[0023] The first index calculation unit 120 instructs the molecular dynamics calculation unit 110 to set up a calculation cell that is a system in which the first model and the second model are mixed, and then to perform a molecular dynamics calculation.
[0024] The first index calculation unit 120 calculates the probability of existence of two atoms involved in the reaction between the first and second compounds at each interatomic distance, using a radial distribution function, while the molecular dynamics calculation unit 110 is performing molecular dynamics calculations.
[0025] The first index calculation unit 120 calculates a first index value indicating the reactivity when the first compound and the second compound are mixed, based on the calculated probability of existence, and outputs it to the user.
[0026] The second index calculation unit 130 instructs the molecular dynamics calculation unit 110 to set a calculation cell that includes only the first model, and then to perform a molecular dynamics calculation.
[0027] The second index calculation unit 130 calculates the free volume by inserting a microsphere into a set calculation cell during the molecular dynamics calculation performed by the molecular dynamics calculation unit 110.
[0028] The second index calculation unit 130 outputs the calculated free volume to the user as a second index value indicating the reactivity when the first compound and the second compound are mixed.
[0029] The third index calculation unit 140 instructs the molecular dynamics calculation unit 110 to set a calculation cell that contains only the first model of multiple molecules, which is a model of the first compound of multiple molecules, and then to perform a molecular dynamics calculation.
[0030] The third indicator calculation unit 140 calculates the first energy of multiple molecules of the first compound for the set calculation cell while the molecular dynamics calculation unit 110 is performing molecular dynamics calculations.
[0031] The third index calculation unit 140 instructs the molecular dynamics calculation unit 110 to set a calculation cell that contains only the first model, which is a model of a single molecule of the first compound, and then to perform a molecular dynamics calculation.
[0032] The third index calculation unit 140 calculates the energy of one molecule of the first compound for a set calculation cell during molecular dynamics calculations by the molecular dynamics calculation unit 110. The third index calculation unit 140 calculates the second energy by multiplying the calculated energy of one molecule of the first compound by the number of molecules.
[0033] The third index calculation unit 140 outputs the cohesive energy, which is the difference between the first energy and the second energy, to the user as a third index value indicating the reactivity when the first compound and the second compound are mixed.
[0034] By using the reaction index calculation device 100 according to the first embodiment and obtaining one or more index values from the first index value to the third index value, the user can understand the reactivity between the first compound and the second compound.
[0035] Therefore, when high reactivity is required for a polymer mixture, the optimal combination or selection can be achieved, for example, by: searching for the combination of the first and second compounds that maximizes the first index value, or by searching for the compound that maximizes the second or third index value as the first compound.
[0036] Similarly, when low reactivity is required for a polymer mixture, the optimal combination or selection can be achieved, for example, by: searching for the combination of the first and second compounds that minimizes the first index value, or by searching for the compound that minimizes the second or third index value as the first compound.
[0037] Alternatively, in cases where high reactivity is required for the polymer mixture, and an optimal combination of the first and second compounds has been achieved, for example, with the optimal combination fixed, the optimal blending ratio of the first and second compounds can be achieved by searching for the blending ratio that maximizes the first index value from among multiple blending ratios.
[0038] Similarly, when low reactivity is required for a polymer mixture, and an optimal combination of the first and second compounds has been achieved, for example, with the optimal combination fixed, the optimal blending ratio of the first and second compounds can be achieved by searching for the blending ratio that minimizes the first index value from among multiple blending ratios.
[0039] Thus, according to the reaction index calculation device 100 of the first embodiment, it is no longer necessary to determine reactivity through experiments, and therefore the workload of the user when optimizing polymer mixtures can be reduced.
[0040] <Hardware Configuration of the Reaction Index Calculation Device> Next, the hardware configuration of the reaction index calculation device 100 will be described. Figure 2 is a diagram showing an example of the hardware configuration of the reaction index calculation device. As shown in Figure 2, the reaction index calculation device 100 has a processor 201, memory 202, auxiliary storage device 203, interface device 204, communication device 205, and drive device 206. The hardware components of the reaction index calculation device 100 are interconnected via a bus 207.
[0041] The processor 201 has various arithmetic devices such as a CPU (Central Processing Unit) and a GPU (Graphics Processing Unit). The processor 201 executes various programs by reading various programs (for example, a reaction index calculation program, etc.) onto the memory 202.
[0042] The memory 202 has main memory devices such as a ROM (Read Only Memory) and a RAM (Random Access Memory). The processor 201 and the memory 202 form a so-called computer, and the computer realizes various functions by the processor 201 executing various programs read onto the memory 202.
[0043] The auxiliary storage device 203 stores various programs and various data used when the various programs are executed by the processor 201.
[0044] The Interface device 204 is a connection device for connecting an operation device 211 and a display device 212 which are an example of a user interface device. The communication device 205 is a communication device for communicating with an external device via a network (not shown).
[0045] The drive device 206 is a device for setting a recording medium 213. The recording medium 213 here includes media that record information optically, electrically, or magnetically, such as a CD-ROM, a flexible disk, and a magneto-optical disk. The recording medium 213 may include semiconductor memories that record information electrically, such as a ROM and a flash memory.
[0046] Note that various programs installed in the auxiliary storage device 203 are installed, for example, when the distributed recording medium 213 is set in the drive device 206 and the various programs recorded on the recording medium 213 are read by the drive device 206. Alternatively, various programs installed in the auxiliary storage device 203 may be installed when downloaded from a network via the communication device 205.
[0047] <Details of the First Index Calculation Unit> Next, details of the first index calculation unit 120 of the reaction index calculation device 100 will be described. FIG. 3 is a diagram showing a detailed configuration example of the first index calculation unit.
[0048] As shown in FIG. 3, the first index calculation unit 120 further includes a model setting unit 301, an existence probability calculation unit 302, a sum calculation unit 303, and a first output unit 304.
[0049] When the model setting unit 301 receives the setting of the first model and the setting of the second model from the user, the model setting unit 301 generates the first model and the second model.
[0050] Specifically, the model setting unit 301 assigns a force field to the monomer model constituting the first model and the monomer model constituting the second model, and assigns an electrostatic potential charge to each atom constituting each monomer model.
[0051] Subsequently, the model setting unit 301 generates the first model and the second model, which are each polymer model, by generating the monomer models for the number of degrees of polymerization of the first model or the number of degrees of polymerization of the second model, randomly arranging them using random numbers, and then combining them.
[0052] The model setting unit 301 generates a calculation cell by randomly arranging a plurality of the generated first models and second models so that they do not overlap each other.
[0053] The model setting unit 301 instructs the molecular dynamics calculation unit 110 to execute molecular dynamics calculation for the generated calculation cell under predetermined calculation conditions where the pressure and temperature are constant.
[0054] The example in Figure 3 shows that the first compound, indicated by reference numeral 311, is set as the first model, and the second compound, indicated by reference numeral 312, is set as the second model, which is an acrylic polyol.
[0055] When the molecular dynamics calculation unit 110 starts executing molecular dynamics calculations in response to instructions from the model setting unit 301, the existence probability calculation unit 302 obtains the position coordinates of the target molecule at each time point during the molecular dynamics calculation from the molecular dynamics calculation unit 110.
[0056] As a result, the probability of existence calculation unit 302 calculates the probability of existence at each interatomic distance of the two atoms involved in the reaction of the first compound and the second compound during molecular dynamics calculations, using a radial distribution function. In Figure 3, graph 321 is a graph in which the interatomic distance of the two atoms involved in the reaction of the first compound and the second compound is plotted on the horizontal axis, and the probability of existence is plotted on the vertical axis.
[0057] The summation calculation unit 303 calculates a first index value indicating the reactivity when the first compound and the second compound are mixed, based on the probability of existence calculated by the probability of existence calculation unit 302. Specifically, the summation calculation unit 303 calculates the first peak by calculating the interatomic distance at which the derivative of the probability of existence becomes zero when the interatomic distance is changed from a short distance to a long distance.
[0058] The sum calculation unit 303 calculates the sum of the calculated existence probabilities up to the first peak as the first index value. In Figure 3, the hatched area in graph 322 represents the sum of the calculated existence probabilities up to the first peak.
[0059] The first output unit 304 outputs the first index value calculated by the sum calculation unit 303. If the first index value has been calculated for multiple combinations of the first compound and the second compound, the first output unit 304 outputs the first index value for each combination, associating it with the calculation.
[0060] <Specific Examples of Processing by the First Index Calculation Unit> Next, specific examples of processing by the first index calculation unit 120 will be described. Figure 4 is a diagram showing a specific example of processing by the first index calculation unit. Here, we will describe the case in which the first index calculation unit 120 calculates the first index value for each combination in which the first compound is: ・St-AOI copolymer, ・p-MeSt-AOI copolymer, ・MMA-AOI copolymer, ・BnMA-AOI copolymer, and the second compound is: ・Acrylic polyol.
[0061] In Figure 4, reference numeral 410 denotes the structure of the first compound, which consists of St-AOI copolymer, p-MeSt-AOI copolymer, MMA-AOI copolymer, and BnMA-AOI copolymer.
[0062] In the graph labeled 420, label 421 shows the results of calculating the probability of existence of C atoms and O atoms at each interatomic distance for a combination of St-AOI copolymer and acrylic polyol, by calculating the radial distribution functions of the C atoms of the NCO molecule and the O atoms of the OH molecule during molecular dynamics calculations.
[0063] In the graph labeled 420, label 422 shows the results of calculating the probability of existence of C atoms and O atoms at each interatomic distance for a combination of MMA-AOI copolymer and acrylic polyol, by calculating the radial distribution functions of the C atoms of the NCO molecule and the O atoms of the OH molecule during molecular dynamics calculations.
[0064] In the graph labeled 420, label 423 shows the results of calculating the probability of existence of C atoms and O atoms at each interatomic distance for a combination of p-MeSt-AOI copolymer and acrylic polyol, by calculating the radial distribution functions of the C atoms of the NCO molecule and the O atoms of the OH molecule during molecular dynamics calculations.
[0065] In the graph labeled 420, label 424 shows the results of calculating the probability of existence of C atoms and O atoms at each interatomic distance for a combination of BnMA-AOI copolymer and acrylic polyol, by calculating the radial distribution functions of the C atoms of the NCO molecule and the O atoms of the OH molecule during molecular dynamics calculations.
[0066] In Figure 4, reference numeral 430 indicates that the first index calculation unit 120 calculates the sum of the probabilities of existence up to the first peak for each of reference numerals 421 to 424, and outputs the first index value associated with each combination.
[0067] <Details of the Second Indicator Calculation Unit> Next, the details of the second indicator calculation unit 130 of the reaction indicator calculation device 100 will be described. Figure 5 is a diagram showing a detailed example of the configuration of the second indicator calculation unit.
[0068] As shown in Figure 5, the second index calculation unit 130 further includes a model setting unit 501, a microsphere insertion unit 502, a free volume calculation unit 503, and a second output unit 504.
[0069] The model setting unit 501 generates the first model when it receives the settings for the first model from the user.
[0070] Specifically, the model setting unit 501 assigns a force field to the monomer model that constitutes the first model, and also assigns an electrostatic potential charge to each atom that constitutes the monomer model.
[0071] Next, the model setting unit 501 generates monomer models equal to the degree of polymerization of the first model, arranges them randomly using random numbers, and then combines them to generate the first model, which is a polymer model.
[0072] The model setting unit 501 generates calculation cells by randomly arranging multiple generated first models so that they do not overlap.
[0073] The model setting unit 501 instructs the molecular dynamics calculation unit 110 to perform molecular dynamics calculations on the generated calculation cells under predetermined calculation conditions where pressure and temperature are constant.
[0074] The example in Figure 5 shows how the model of the first compound, p-MeSt-AOI copolymer, indicated by reference numeral 511, is set as the first model. As indicated by reference numeral 511, there is a space 512 around the NCO molecule, and the larger the size of the space 512, the easier it is for the OH group of the second compound, the acrylic polyol, to approach, resulting in higher reactivity.
[0075] The microsphere insertion unit 502 inserts microspheres with known volumes into the calculation cell consisting of the first model during molecular dynamics calculations performed by the molecular dynamics calculation unit 110. In Figure 5, reference numeral 520 indicates the state in which microspheres with known volumes are inserted into the calculation cell consisting of the first model during molecular dynamics calculations.
[0076] The microspheres inserted by the microsphere insertion section 502 fill the space 512, so the total volume of the inserted microspheres correlates with the size of the volume of the gaps (referred to as "free volume") created in the aggregate of polymer chains.
[0077] The free volume calculation unit 503 calculates a second index value representing the ratio of the free volume, which is the sum of the volumes of the microspheres inserted into the calculation cell consisting of the first model, to the total volume. In Figure 5, reference numeral 530 represents an aggregate of polymer chains, and reference numeral 531 represents a gap that has formed in the aggregate of polymer chains.
[0078] The second output unit 504 outputs the second index value calculated by the free volume calculation unit 503. If the second index value has been calculated for multiple types of first compounds, the second output unit 504 outputs the second index value in association with each combination of multiple types of first compounds and a specific second compound (in this embodiment, an acrylic polyol).
[0079] <Specific Examples of Processing by the Second Indicator Calculation Unit> Next, specific examples of processing by the second indicator calculation unit 130 will be described. Figure 6 is a diagram showing specific examples of processing by the second indicator calculation unit. Here, we will describe the case in which the second indicator calculation unit 130 calculates the second indicator value for each combination in which the compound shown as reference numeral 410 in Figure 4 is used as the first compound and an acrylic polyol is used as the second compound.
[0080] In the graphs labeled 620 and 630 in Figure 6, the horizontal axis represents the type of first compound, and the vertical axis represents the percentage of free volume in the total volume [%]. Note that 620 shows the results of calculating the percentage of free volume [%] for each first compound of the decamer, and 630 shows the results of calculating the percentage of free volume [%] for each first compound of the 20-mer.
[0081] In this way, the second indicator calculation unit 130 can output a second indicator value associated with each combination.
[0082] Furthermore, the first index value calculated by the first index calculation unit 120 and the second index value calculated by the second index calculation unit 130 are correlated with each other. Figure 7 shows a comparative example of the processing results by the first and second index calculation units.
[0083] In the graph labeled 710 in Figure 7, the horizontal axis represents the second index value calculated by the second index calculation unit 130, which is the ratio [%] of the free volume to the total volume in the case of a decamer. In the graph labeled 710 in Figure 7, the vertical axis represents the first index value calculated by the first index calculation unit 120, which is the sum up to the first peak of the probability of existence.
[0084] In the graph labeled 720 in Figure 7, the horizontal axis represents the second index value calculated by the second index calculation unit 130, which is the ratio [%] of the free volume to the total volume in the case of a 20-component. In the graph labeled 720 in Figure 7, the vertical axis represents the first index value calculated by the first index calculation unit 120, which is the sum up to the first peak of the probability of existence.
[0085] As is clear from the graphs of reference numerals 710 and 720, there is a high correlation between the first index value calculated by the first index calculation unit 120 and the second index value calculated by the second index calculation unit 130. Therefore, when determining the reactivity between the first compound and the second compound that undergo crosslinking, the user can use either index value.
[0086] <Details of the Third Indicator Calculation Unit> Next, the details of the third indicator calculation unit 140 of the reaction indicator calculation device 100 will be described. Figure 8 is a diagram showing a detailed example of the configuration of the third indicator calculation unit.
[0087] As shown in Figure 8, the third indicator calculation unit 140 further includes a model setting unit 801, an energy acquisition unit 802, a cohesive energy calculation unit 803, and a third output unit 804.
[0088] The model setting unit 801 generates a first model of multiple molecules when it receives a setting for a first model of multiple molecules from the user.
[0089] Specifically, the model setting unit 801 assigns a force field to the monomer model that constitutes the first model, and also assigns an electrostatic potential charge to each atom that constitutes the monomer model.
[0090] Next, the model setting unit 801 generates monomer models equal to the degree of polymerization of the first model, arranges them randomly using random numbers, and then combines them to generate the first model, which is a polymer model.
[0091] The model setting unit 801 generates a computation cell containing multiple first models of molecules by randomly arranging multiple generated first models so that they do not overlap.
[0092] The model setting unit 801 instructs the molecular dynamics calculation unit 110 to perform molecular dynamics calculations on the generated calculation cells under predetermined calculation conditions where pressure and temperature are constant.
[0093] Next, the model setting unit generates a calculation cell containing a first model of one molecule. The model setting unit 801 instructs the molecular dynamics calculation unit 110 to perform a molecular dynamics calculation on the generated calculation cell under predetermined calculation conditions where pressure and temperature are constant.
[0094] The energy acquisition unit 802 acquires the energy of the first model of multiple molecules from the molecular dynamics calculation unit 110 when the molecular dynamics calculation is performed in response to the instruction by the model setting unit 801 to perform a molecular dynamics calculation for a calculation cell containing the first model of multiple molecules.
[0095] The energy acquisition unit 802 acquires the energy of the first molecule from the molecular dynamics calculation unit 110 when the molecular dynamics calculation is performed in response to the instruction by the model setting unit 801 to perform a molecular dynamics calculation for a calculation cell containing the first molecule.
[0096] The cohesive energy calculation unit 803 calculates the cohesive energy of the first compound as a third index value using the energy of the first model of multiple molecules and the energy of the first model of a single molecule, which are obtained by the energy acquisition unit 802. Specifically, the cohesive energy calculation unit 803 calculates the cohesive energy based on the following formula: Cohesive energy = (Energy of the first model of multiple molecules) - (Number of molecules in the multiple molecules) × (Energy of the first model of a single molecule) Note that cohesive energy represents the degree of stability when isolated molecules form an aggregate. High cohesive energy indicates that the aggregate of polymer chains has a dense structure and a small free volume.
[0097] The third output unit 804 outputs the third index value calculated by the cohesive energy calculation unit 803. If the third index value has been calculated for multiple types of first compounds, the third output unit 804 outputs the third index value in association with each combination of multiple types of first compounds and a specific second compound (in this embodiment, an acrylic polyol).
[0098] <Specific Examples of Processing by the Third Indicator Calculation Unit> Next, specific examples of processing by the third indicator calculation unit 140 will be described. Figure 9 is a diagram showing a specific example of processing by the third indicator calculation unit. Here, we will describe a case in which the third indicator calculation unit 140 calculates the third indicator value for each combination in which the compound shown as reference numeral 410 in Figure 4 is used as the first compound and an acrylic polyol is used as the second compound.
[0099] In the graphs labeled 920 and 930 in Figure 9, the horizontal axis represents the type of first compound, and the vertical axis represents the cohesive energy [kJ / mol]. Note that label 920 shows the results of calculating the cohesive energy [kJ / mol] for each first compound of the decamer, and label 930 shows the results of calculating the cohesive energy [kJ / mol] for each first compound of the 20-mer.
[0100] In this way, the third indicator calculation unit 140 can output a third indicator value associated with each combination.
[0101] Furthermore, the second index value calculated by the second index calculation unit 130 and the third index value calculated by the third index calculation unit 140 are correlated with each other. Figure 10 shows a comparative example of the processing results by the second and third index calculation units.
[0102] In the graph labeled 1010 in Figure 10, the horizontal axis represents the second index value calculated by the second index calculation unit 130, which is the percentage of the free volume in relation to the total volume in the case of a decamer [%]. In the graph labeled 1010 in Figure 10, the vertical axis represents the third index value calculated by the third index calculation unit 140, which is the cohesive energy [kJ / mol].
[0103] In the graph labeled 1020 in Figure 10, the horizontal axis represents the second index value calculated by the second index calculation unit 130, which is the percentage of the free volume in relation to the total volume in the case of a 20-mer. In the graph labeled 1020 in Figure 10, the vertical axis represents the cohesive energy [kJ / mol], which is the third index value calculated by the third index calculation unit 140.
[0104] As is clear from the graphs of reference numerals 1010 and 1020, there is a high correlation between the second index value calculated by the second index calculation unit 130 and the third index value calculated by the third index calculation unit 140. Therefore, when determining the reactivity between the first compound and the second compound that undergo crosslinking, the user can use either index value.
[0105] <Flow of Combinatorial Search Process> Next, the flow of the combinational search process by the reaction index calculation device 100 will be explained. Figure 11 is an example of a flowchart showing the flow of the combinational search process by the reaction index calculation device.
[0106] In step S1101, the reaction index calculation device 100 receives the setting of the first model of the first compound from the user. The user selects which of the first to third index values to calculate and makes settings according to the selected index value.
[0107] In step S1102, if the user selects to calculate the first index value, the reaction index calculation device 100 accepts the setting of the second model of the second compound from the user.
[0108] In step S1103, the reaction index calculation device 100 performs molecular dynamics calculations and calculates one of the first to third index values.
[0109] In step S1104, the reaction index calculation device 100 determines whether the user has input settings for other combinations of the first model of the first compound and the second model of the second compound.
[0110] If it is determined in step S1104 that a setting for another combination has been entered (if the answer is YES in step S1104), the process returns to step S1101. In this case, the reaction index calculation device 100 executes steps S1101 and S1102 and accepts the settings for the first model of the other first compound and the settings for the second model of the other second compound, which have been entered by the user.
[0111] On the other hand, if it is determined in step S1104 that no other combination settings have been entered (i.e., the answer is NO in step S1104), the process proceeds to step S1105.
[0112] In step S1105, the reaction index calculation device 100 outputs one of the calculated first index value to third index value for each combination of the first compound and the second compound.
[0113] <Flow of the Mixing Ratio Search Process> Next, the flow of the mixing ratio search process by the reaction index calculation device 100 will be explained. In the reaction index calculation device 100, the mixing ratio refers to the ratio of the number of molecules of the first model to the number of molecules of the second model mixed in the calculation cell. Figure 12 is an example of a flowchart showing the flow of the mixing ratio search process by the reaction index calculation device.
[0114] In step S1201, the reaction index calculation device 100 receives the setting of the first model of the first compound from the user.
[0115] In step S1202, the reaction index calculation device 100 receives the setting of the second model of the second compound from the user.
[0116] In step S1203, the reaction index calculation device 100 receives the user's setting of the mixing ratio of the first compound and the second compound.
[0117] In step S1204, the reaction index calculation device 100 performs molecular dynamics calculations and calculates the first index value.
[0118] In step S1205, the reaction index calculation device 100 determines whether the user has entered settings for other mixing ratios of the first compound and the second compound.
[0119] If it is determined in step S1206 that a different blending ratio has been entered (if the answer in step S1205 is YES), the process returns to step S1203. In this case, the reaction index calculation device 100 executes step S1203 and accepts the other blending ratio entered by the user.
[0120] On the other hand, if it is determined in step S1205 that no other blending ratio settings were entered (i.e., the answer is NO in step S1205), the process proceeds to step S1206.
[0121] In step S1206, the reaction index calculation device 100 outputs the calculated first index value for each blending ratio of the first compound and the second compound.
[0122] <Summary> As is clear from the above explanation, the reaction index calculation device 100 according to the first embodiment: - Performs molecular dynamics calculations in a calculation cell which is a system in which the first model and the second model, which are models of the first and second compounds constituting the polymer mixture, are mixed. - During the molecular dynamics calculation, the probability of existence of each interatomic distance of the two atoms involved in the reaction of the first and second compounds is calculated using a radial distribution function. - The sum of the calculated probability of existence up to the first peak is calculated as the first index value indicating the reactivity when the first and second compounds are mixed. - When the first index value indicating the reactivity is calculated for multiple combinations of the first and second compounds, the first index value is output in association with each combination.
[0123] As a result, the reaction index calculation device 100 according to the first embodiment allows for the optimization of the polymer mixture by optimizing the combination of the first and second compounds without having to determine the reactivity through experiments. In other words, the reaction index calculation device 100 according to the first embodiment can reduce the workload when optimizing the polymer mixture.
[0124] [Second Embodiment] In the first embodiment described above, the reaction index calculation device 100 was described as having a first index calculation unit 120 to a third index calculation unit 140. However, it may have any one of the first index calculation unit 120 to the third index calculation unit 140, or a plurality of index calculation units.
[0125] Furthermore, in the first embodiment described above, the reaction index calculation device 100 was described as outputting each of the first to third index values. However, the reaction index calculation device 100 may output any one of the first to third index values, or it may output a value obtained by, for example, weighting and adding up any multiple index values.
[0126] Furthermore, in the first embodiment described above, the reaction index calculation device 100 was described as outputting one or more of the first to third index values for all combinations of the first compound and the second compound. However, the reaction index calculation device 100 may be configured to select a combination of the first compound and the second compound in which one or more of the first to third index values satisfy predetermined conditions, and output the selected combination. In other words, the reaction index calculation device 100 may have a selection function to select an appropriate combination.
[0127] Similarly, in the first embodiment described above, the reaction index calculation device 100 was described as outputting a first index value associated with all mixing ratios of the first compound and the second compound. However, the reaction index calculation device 100 may be configured to select a mixing ratio from among multiple mixing ratios of the first compound and the second compound in which the first index value satisfies predetermined conditions, and output the selected mixing ratio. In other words, the reaction index calculation device 100 may have a selection function to select an appropriate mixing ratio.
[0128] Furthermore, although the first embodiment described above shows the process up to the point where the reaction index calculation device 100 calculates and outputs a first index value, the adhesive composition or tack composition may be manufactured based on the blending ratio derived from the outputted first index value. For example, suppose an isocyanate group-containing copolymer is selected as the first compound and a hydroxyl group-containing ethylenically unsaturated compound is selected as the second compound, and by setting the respective models, the reaction index calculation device 100 calculates the first index value and searches for an appropriate blending ratio.
[0129] In this case, depending on the explored blending ratio, an isocyanate group-containing copolymer and a hydroxyl group-containing ethylenically unsaturated compound may be mixed to produce a tack or adhesive composition.
[0130] It should be noted that the present invention is not limited to the configurations shown in the above embodiments, including combinations with other elements. These aspects can be modified without departing from the spirit of the present invention and can be appropriately determined according to their application.
[0131] 100: Reaction index calculation device 110: Molecular dynamics calculation unit 120: First index calculation unit 130: Second index calculation unit 140: Third index calculation unit 301: Model setting unit 302: Probability of existence calculation unit 303: Sum calculation unit 304: First output unit 501: Model setting unit 502: Microsphere insertion unit 503: Free volume calculation unit 504: Second output unit 801: Model setting unit 802: Energy acquisition unit 803: Cohesive energy calculation unit 804: Third output unit
Claims
1. A reaction index calculation device comprising: a molecular dynamics calculation unit that performs molecular dynamics calculations in a system in which a first model and a second model, which are models of a first compound and a second compound constituting a polymer mixture, are mixed; a probability existence calculation unit that calculates the probability existence of each interatomic distance of two atoms involved in the reaction of the first compound and the second compound using a radial distribution function during the molecular dynamics calculation; a sum calculation unit that calculates the sum of the calculated probability existences up to the first peak as a first index value indicating the reactivity when the first compound and the second compound are mixed; and a first output unit that, when the first index value indicating the reactivity has been calculated for multiple combinations of the first compound and the second compound, outputs the first index value associated with each combination.
2. The reaction index calculation device according to claim 1, wherein the first peak is the interatomic distance at which the derivative of the probability of existence becomes zero when the interatomic distance is changed from a short distance to a long distance.
3. A reaction index calculation device according to claim 1 or 2, comprising: a free volume calculation unit that calculates the free volume of a system containing only the first model, generated in the molecular dynamics calculation unit, as a second index value indicating the reactivity when the first compound and the second compound are mixed; and a second output unit that, when the second index values indicating the reactivity have been calculated for multiple combinations of the first compound and the second compound, outputs the second index values associated with each combination.
4. A reaction index calculation device according to any one of claims 1 to 3, comprising: a cohesive energy calculation unit that calculates a cohesive energy as a third index value indicating the reactivity when the first compound and the second compound are mixed, which is the difference between a first energy calculated for a system containing a first model of multiple molecules, which is a model of a first compound of multiple molecules, generated in the molecular dynamics calculation unit, and a second energy obtained by multiplying the energy calculated for a system containing a first model of one molecule, which is a model of a first compound of one molecule, generated in the molecular dynamics calculation unit, by the number of molecules; and a third output unit that, when the third index value indicating the reactivity is calculated for multiple combinations of the first compound and the second compound, outputs the third index value associated with each combination.
5. The reaction index calculation device according to claim 1, wherein the first output unit, with the combination of the first compound and the second compound fixed, outputs the first index value corresponding to each blending ratio when the first index value indicating the reactivity has been calculated for a plurality of blending ratios.
6. The reaction index calculation device according to claim 1, wherein the first output unit outputs the first index value associated with each combination and each mixing ratio when the process of calculating the first index value indicating the reactivity for each of the multiple combinations of the first compound and the second compound has been performed for each of the multiple combinations of the first compound and the second compound, while the combination of the first compound and the second compound is fixed.
7. The reaction index calculation apparatus according to claim 5, wherein the first compound is an isocyanate group-containing copolymer, and the second compound is a hydroxyl group-containing ethylenically unsaturated compound.
8. A method for producing an adhesive composition, comprising mixing the isocyanate group-containing copolymer and the hydroxyl group-containing ethylenically unsaturated compound in a blending ratio based on a first index value calculated by the reaction index calculation device described in claim 7.
9. A method for calculating a reaction index, in which a computer performs the following steps: performing molecular dynamics calculations in a system in which a first model and a second model, which are models of a first compound and a second compound constituting a polymer mixture, are mixed; calculating the probability of existence at each interatomic distance of two atoms involved in the reaction of the first compound and the second compound using a radial distribution function during the molecular dynamics calculations; calculating the sum of the calculated probability of existence up to the first peak as a first index value indicating the reactivity when the first compound and the second compound are mixed; and, if the first index value indicating the reactivity has been calculated for multiple combinations of the first compound and the second compound, outputting the first index value associated with each combination.
10. A reaction index calculation program that causes a computer to perform the following steps: perform molecular dynamics calculations in a system in which the first model and the second model, which are models of the first and second compounds constituting a polymer mixture, are mixed; calculate the probability of existence at each interatomic distance of the two atoms involved in the reaction of the first and second compounds using a radial distribution function during the molecular dynamics calculations; calculate the sum of the calculated probability of existence up to the first peak as a first index value indicating the reactivity when the first and second compounds are mixed; and, if the first index value indicating the reactivity has been calculated for multiple combinations of the first and second compounds, output the first index value associated with each combination.