Generation device, generation method, and generation program
The generation device virtually generates polymer products by setting polymer compound A and reacting it with low-molecular or medium-molecular compound B, addressing the inefficiencies of existing methods and enabling cost-effective synthesis.
Patent Information
- Application Number
- JP2023217350
- Authority / Receiving Office
- JP · JP
- Patent Type
- Applications
- Current Assignee / Owner
- Filing Date
- 2023-12-22
- Publication Date
- 2025-07-03
AI Technical Summary
Existing methods for generating polymer products through polymer reactions are time-consuming and costly, and there is a lack of methods for virtually generating polymers that can be synthesized by chemical reactions.
A generation device that virtually generates a polymer product by setting a polymer compound A, obtaining a candidate list of reaction types, selecting a reaction type, obtaining a candidate compound group, and virtually reacting polymer compound A with a low-molecular or medium-molecular compound B to generate a polymer product C.
Enables efficient and cost-effective derivation of polymer products that can be synthesized by chemical reactions, facilitating synthetic development and industrialization studies.
Smart Images
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Abstract
Description
Technical Field
[0001] The present disclosure relates to a generation device that virtually generates a polymer product C obtained by reacting a high molecular compound A with a low molecular or medium molecular compound B, a generation method for virtually generating the polymer product C, and a generation program for virtually generating the polymer product C.
Background Art
[0002] Conventionally, the development of polymer materials has been carried out by a method of selecting candidate compounds by actually synthesizing compounds and measuring physical property values, or by a method of performing very complex theoretical calculations to select candidate compounds. Therefore, the problem has been that development takes time and cost.
[0003] Therefore, as a method for simply selecting candidate compounds, data-driven molecular design techniques have been rapidly spreading. And after confirming the correlation between compounds and physical properties by supervised learning, there are known an inverse analysis method of deriving candidate compounds from target physical property values, and a forward analysis method of searching for compounds having target physical property values by screening a virtual compound library.
[0004] For example, Non-Patent Document 1 discloses a method of creating a probabilistic language model using the data of polymers registered in a polymer database (PoLyInfo) and the data of monomers registered in a monomer database (QM9) as learning data, performing inverse analysis, designing a polymer assumed to have high thermal conductivity, and virtually generating it.
[0005] Further, Non-Patent Document 2 discloses a method of creating a deep language generation model using the data of polymers registered in a polymer database (PoLyInfo) as learning data, virtually generating more than one million polymers to construct a virtual library (PI1M), and detecting a polymer assumed to have target physical property values from the constructed virtual library by forward analysis.
Prior Art Documents
Non-Patent Literature
[0006]
Non-Patent Literature 1
Non-Patent Literature 2
Summary of the Invention
Problems to be Solved by the Invention
[0007] As described in the above non-patent literature, a method for virtually generating a polymer obtained by a polymerization reaction of monomers is known. However, a method for virtually generating the product of a polymer reaction (for example, a reaction in which a low-molecular or medium-molecular compound is reacted with a high-molecular compound) is not known.
[0008] Also, in the method described in the above non-patent literature, whether the virtually generated polymer can be synthesized by a chemical reaction was not considered. Therefore, it was necessary to perform an operation of selecting a compound that can be synthesized by a chemical reaction from the obtained group of candidate compounds.
[0009] Accordingly, an object of the present disclosure is to provide a generation device that virtually generates a polymer product that is a product of a polymer reaction. Another object of the present disclosure is to provide a generation device that virtually generates a polymer product that is a product of a polymer reaction and can be synthesized by a chemical reaction. Another object of the present disclosure is to provide a generation method for causing a computer to virtually generate the polymer product. Another object of the present disclosure is to provide a generation program for causing a computer to virtually generate the polymer product. Another object of the present disclosure is to provide a computer-readable recording medium that stores the generation program.
Means for Solving the Problems
[0010] As a method for solving the above problems, one aspect of the generation device of the present disclosure is a generation device that virtually generates a polymer product C obtained by reacting a polymer compound A with a low-molecular or medium-molecular compound B, means I for setting the polymer compound A, means II for obtaining a candidate list of reaction types applicable to the reaction points of the set polymer compound A, means III for selecting from the obtained candidate list and setting the reaction type, means IV for obtaining a candidate compound group of low-molecular or medium-molecular compounds, means V for selecting from the obtained candidate compound group and setting the low-molecular or medium-molecular compound B, means VI for virtually subjecting the set polymer compound A and the set low-molecular or medium-molecular compound B to the set type of reaction to virtually generate the polymer product C, and a generation device comprising the same.
[0011] In the generation device, it is preferable that the means I is means for setting the main chain skeleton of the polymer compound A.
[0012] In the generation device, it is preferable that the means I further includes means for setting a functional group that the polymer compound A does not have.
[0013] In the generation device, it is preferable that the means V is means for selecting a group of compounds having reactivity with respect to the reaction points of the polymer compound A from the obtained group of compounds, and setting a low-molecular or medium-molecular compound B from the selected group of compounds.
[0014] In the generation device, the means V includes means for selecting a group of compounds having reactivity with respect to the reaction points of the polymer compound A from the obtained group of compounds, and means for selecting a group of compounds from the selected group of compounds according to the types of functional groups contained therein, and setting a low-molecular or medium-molecular compound B by selecting from the selected group of compounds, and it is preferable to include these.
[0015] In the generation device, the means V includes means for selecting a group of compounds having reactivity with respect to the reaction points of the polymer compound A from the obtained group of compounds, means for selecting a group of compounds containing a specific functional group from the selected group of compounds, and means for selecting a group of compounds not containing a specific functional group from the selected group of compounds, and setting a low-molecular or medium-molecular compound B by selecting from the selected group of compounds, and it is preferable to include these.
[0016] In the generation device, it is preferable that the polymer compound A is cellulose, and it is preferable that the polymer product C is a cellulose derivative.
[0017] In the generation device, it is preferable that the means V is means for setting a biomass-derived compound as the low-molecular or medium-molecular compound B from the obtained group of compounds.
[0018] One aspect of the production method of the present disclosure is a production method for virtually producing a polymer product C obtained by reacting a polymer compound A with a low-molecular or medium-molecular compound B, comprising: causing a computer to: perform Step I of setting a polymer compound A; perform Step II of obtaining a candidate list of types of reactions applicable to the reaction points of the set polymer compound A; perform Step III of setting the type of reaction by selecting from among the obtained candidate list; perform Step IV of obtaining a candidate compound group of low-molecular or medium-molecular compounds; perform Step V of setting a low-molecular or medium-molecular compound B by selecting from among the obtained candidate compound group; perform Step VI of virtually subjecting the set polymer compound A and the set low-molecular or medium-molecular compound B to the set type of reaction to virtually produce a polymer product C; and is a method for causing the above to be executed.
[0019] One aspect of the production program of the present disclosure is a production program for virtually producing a polymer product C obtained by reacting a polymer compound A with a low-molecular or medium-molecular compound B, comprising: causing a computer to: perform Process I of setting a polymer compound A; perform Process II of obtaining a candidate list of types of reactions applicable to the reaction points of the set polymer compound A; perform Process III of setting the type of reaction by selecting from among the obtained candidate list; perform Process IV of obtaining a candidate compound group of low-molecular or medium-molecular compounds; perform Process V of setting a low-molecular or medium-molecular compound B by selecting from among the obtained candidate compound group; perform Process VI of virtually subjecting the set polymer compound A and the set low-molecular or medium-molecular compound B to the set type of reaction to virtually produce a polymer product C; and is a production program for causing the above to be executed.
[0020] One aspect of the recording medium of the present disclosure is a computer-readable recording medium that stores the generation program.
Advantages of the Invention
[0021] By using the generation device of the present disclosure, a polymer product (preferably a polymer product that is a product of a polymer reaction and can be synthesized by a chemical reaction) that is a product of a polymer reaction can be easily derived. And, by combining a machine learning means with the generation device, a polymer product (preferably a polymer product that is a product of a polymer reaction and can be synthesized by a chemical reaction) that is a product of a polymer reaction and is assumed to have target physical property values can be easily derived. Therefore, the generation device of the present disclosure is very useful for efficiently conducting synthetic development and industrialization studies.
Brief Description of the Drawings
[0022]
Figure 1
Figure 2
Figure 3
Modes for Carrying Out the Invention
[0023] Hereinafter, embodiments of the present disclosure will be described in detail with reference to the drawings as necessary.
[0024] [Generation Device] The generation device of the present disclosure is a device (computer system) provided with means for virtually generating a polymer product C (which may be referred to as "product C" in this specification) obtained by reacting a polymer compound A (which may be referred to as "compound A" in this specification) with a low-molecular or medium-molecular compound B (which may be referred to as "compound B" in this specification).
[0025] The generating device sets the type of polymer compound A to be subjected to the reaction and the type of reaction applicable to the reaction points of the polymer compound A. Further, when setting a low-molecular or medium-molecular compound B to react with the polymer compound A, a corresponding polymer product C is virtually generated by calculation from the types of reactions between the polymer compound A having the set chemical structure and the low-molecular or medium-molecular compound B.
[0026] FIG. 1 is a block diagram showing an example of the functional configuration of the generating device according to the present embodiment. The generating device 10 shown in FIG. 1 includes a compound A setting unit 101, a reaction type candidate list acquisition unit 102, a reaction type setting unit 103, a compound B candidate compound group acquisition unit 104, a compound B setting unit 105, a product C generation unit by calculation (hereinafter, may be referred to as "product C generation unit") 106, and a product C display unit 107.
[0027] The generating device is composed of, for example, a calculation unit, a display unit, a storage unit, a keyboard, and a pointing device, etc. The device may include other components as necessary.
[0028] The compound A setting unit 101 is a unit provided with means for setting the compound A serving as a reaction substrate, and performs a process of setting the compound A serving as a reaction substrate.
[0029] The setting of the compound A is, for example, the setting of the main chain skeleton of the polymer compound serving as a reaction substrate.
[0030] The polymer compound is, for example, a compound formed by repeatedly bonding low-molecular weight compounds (i.e., monomers). The setting of the main chain skeleton of the polymer compound is performed, for example, by setting the type of monomer constituting the main chain skeleton or the type of repeating unit derived from the monomer.
[0031] The high molecular compound is, for example, a compound having a molecular weight of 10,000 or more (for example, 10,000 to 1,000,000, preferably 50,000 to 1,000,000), and includes natural high molecular compounds (for example, polysaccharides, proteins, etc.) and synthetic high molecular compounds (for example, synthetic rubbers, synthetic resins, etc.).
[0032] The polysaccharide is a compound formed by polymerization of monosaccharides as monomers through glycosidic bonds, and is a compound having repeating units derived from monosaccharides.
[0033] Examples of the monosaccharides include glucose (including α-glucose and β-glucose), mannose, xylose, fructose, sorbose, amylose, galactose, fucose, arabinose, rhamnose, etc.
[0034] Examples of the polysaccharides include cellulose, starch, glycogen, chitin, dextran, agarose, pectin, heparin, hyaluronic acid, etc. For example, cellulose is a compound formed by linear polymerization of β-glucose as a monomer through glycosidic bonds, and has a repeating unit [C6H 10 O5] derived from β-glucose.
[0035] The protein is a compound formed by polymerization of amino acids as monomers through peptide bonds, and has repeating units derived from amino acids.
[0036] Examples of the synthetic rubbers include polyisoprene rubber formed by polymerization of isoprene as a monomer, polybutadiene rubber formed by polymerization of butadiene as a monomer, styrene-butadiene rubber formed by copolymerization of styrene and butadiene as monomers, nitrile rubber formed by copolymerization of butadiene and acrylonitrile as monomers, chloroprene rubber formed by polymerization of chloroprene as a monomer, etc.
[0037] Examples of the synthetic resin include acrylic resin, phenolic resin, melamine resin, epoxy resin, polyolefin, polyoxyalkylene alkyl ether, polyester, polyvinyl alcohol, polyvinyl chloride, polystyrene, polyamide, polyurethane, polyether ether ketone, polyimide, polycarbonate, and the like.
[0038] The acrylic resin is a compound formed by polymerization (or copolymerization) of (meth)acrylic acid ester as a monomer, and has a repeating unit derived from the (meth)acrylic acid ester.
[0039] Examples of the (meth)acrylic acid ester include methyl (meth)acrylate, ethyl (meth)acrylate, propyl (meth)acrylate, butyl (meth)acrylate, hexyl (meth)acrylate, octyl (meth)acrylate, 2-ethylhexyl (meth)acrylate, nonyl (meth)acrylate, tridecyl (meth)acrylate, stearyl (meth)acrylate, oleyl (meth)acrylate, cyclohexyl (meth)acrylate, benzyl (meth)acrylate, and the like.
[0040] The polyolefin is a compound formed by polymerization of olefin (e.g., ethylene, propylene, etc.) as a monomer, and examples thereof include polyethylene, polypropylene, and the like.
[0041] The polyester is a compound obtained by dehydrating and condensing a polyhydric alcohol and a polyvalent carboxylic acid as monomers, and has repeating units derived from the polyhydric alcohol and the polyvalent carboxylic acid.
[0042] Examples of the polyhydric alcohol include ethylene glycol, 1,3-propanediol, 1,4-butanediol, 1,4-dicyclohexanedimethanol, and the like. Examples of the polyvalent carboxylic acid include terephthalic acid, 1,6-naphthalenedicarboxylic acid, and the like.
[0043] Examples of the polyester include polyethylene terephthalate obtained from ethylene glycol and terephthalic acid, polybutylene terephthalate obtained from terephthalic acid and 1,4-butanediol, polyethylene naphthalate obtained from terephthalic acid and 2,6-naphthalenediol, polybutylene naphthalate obtained from 2,6-naphthalenedicarboxylic acid and 1,4-butanediol, and the like.
[0044] Polyamide is a compound formed by amide bonding of diamine and dicarboxylic acid as monomers, and has repeating units derived from diamine and dicarboxylic acid. Examples of polyamide include nylon 6, nylon 6,6, nylon 4,6, and the like.
[0045] In the setting of Compound A, together with the setting of the main chain skeleton, the type and / or number of functional groups serving as reaction points may be set.
[0046] In the setting of Compound A, furthermore, the type of functional group that it does not have (or should not have) may be set. The setting of the type of functional group that it does not have is, for example, based on the type of reaction set by the reaction type setting unit 103 (which will be described in detail later). There may be functional groups that Compound A should not have (for example, functional groups that cause side reactions such as self-condensation and cross-linking, and functional groups that inhibit the progress of the reaction if present). However, data regarding the type of such functional groups that should not be present can be obtained, and the type of the functional group can be set from the obtained data.
[0047] Data regarding the type of functional group that Compound A should not have can be extracted and obtained, for example, from academic paper databases of various countries, patent databases provided by WIPO and various patent offices.
[0048] Therefore, the compound A setting unit 101 may be composed of a compound A main chain skeleton setting unit 101a, a compound A reaction point functional group setting unit 101b, and a compound A non-containing functional group setting unit 101c, and the compound A setting means may include a compound A main chain skeleton setting means, a compound A reaction point functional group setting means, and a compound A non-containing functional group setting means.
[0049] The reaction type candidate list acquisition unit 102 is a unit equipped with means for acquiring a candidate list of reaction types applicable to the reaction points of compound A, and performs a process of acquiring a candidate list of reaction types applicable to the reaction points of compound A.
[0050] For example, when compound A is cellulose having a repeating unit represented by the following formula (c) (= repeating unit derived from β-glucose), the reaction points are the hydroxyl groups at the 2nd, 3rd, and 6th positions.
Chemical formula
[0051] The candidate list of reaction types applicable to the reaction points can be extracted and obtained from, for example, academic paper databases of various countries, patent databases provided by WIPO and national patent offices, etc.
[0052] When compound A is cellulose, a candidate list including esterification reaction, urethanization reaction, etherification reaction, etc. can be obtained as the reaction types applicable to the hydroxyl groups at the 2nd, 3rd, and 6th positions which are the reaction points.
[0053] The reaction type setting unit 103 is a unit equipped with means for selecting and setting the reaction type from the candidate list acquired by the reaction type candidate list acquisition unit 102, and performs a process of selecting and setting the reaction type from the candidate list acquired by the reaction type candidate list acquisition unit 102.
[0054] For the setting of the reaction type, it is preferable to first obtain the side chain structure that can be imparted to the main chain skeleton of compound A, and then select and set the reaction type that can realize the side chain structure from the candidate list obtained by the reaction type candidate list acquisition unit 102.
[0055] Data regarding the side chain structure to be imparted to the main chain skeleton of compound A and the reaction type that can realize the side chain structure can be extracted and obtained, for example, from academic paper databases of various countries, patent databases provided by WIPO and patent offices of various countries, etc.
[0056] The compound B candidate compound group acquisition unit 104 is a unit equipped with means for acquiring a group of low-molecular or medium-molecular compounds that are candidates for compound B, and performs a process of acquiring a group of low-molecular or medium-molecular compounds that are candidates for compound B.
[0057] The low-molecular or medium-molecular compound is, for example, a compound having a molecular weight of less than 10,000 (preferably less than 5,000, more preferably less than 300, and particularly preferably less than 100).
[0058] The group of low-molecular or medium-molecular compounds is a group of compounds that can react with compound A, which is a reaction substrate, to form product C. Preferably, it is a group of compounds applicable to the reaction points of compound A, particularly preferably a group of hydrocarbon compounds having a functional group reactive to the reaction points of compound A, and most preferably a group of hydrocarbon compounds having a functional group reactive to the reaction points of compound A and not having a functional group that inhibits the reaction to the reaction points. The group of compounds may be a group of compounds derived from biomass.
[0059] The group of compounds can be extracted and obtained, for example, from academic paper databases of various countries, patent databases provided by WIPO and patent offices of various countries, reagent catalogs, in-house inventory lists, etc.
[0060] The compound B setting unit 105 is a unit equipped with means for setting, as compound B, a compound selected from the group of low-molecular-weight or medium-molecular-weight compounds obtained by the compound B candidate compound group acquisition unit 104, and performs a process of setting, as compound B, a compound selected from the group of low-molecular-weight or medium-molecular-weight compounds obtained by the compound B candidate compound group acquisition unit 104.
[0061] The setting of compound B is performed, for example, by selecting a group of compounds having a specific functional group from the group of low-molecular-weight or medium-molecular-weight compounds, and setting, as compound B, a compound selected from the selected group of compounds. The selection of the group of compounds having a specific functional group can be set, for example, by acquiring data on functional groups applicable to the type of reaction set by the reaction type setting unit 103, and adding limitations to the type and / or number of functional groups contained in compound B based on the acquired data.
[0062] The setting of compound B further involves acquiring data on the types of functional groups inapplicable to the type of reaction set by the reaction type setting unit 103 (for example, functional groups that cause side reactions such as self-condensation and cross-linking, functional groups that, if present, inhibit the progress of the main reaction), and positions where functional groups should not be bonded (for example, positions where the bonding of functional groups has a steric or electronic adverse effect on the reactivity of compound B), and setting so that compounds having functional groups that should not be present and compounds having functional groups at positions where they should not be bonded are excluded from the compound group based on the acquired data.
[0063] Therefore, the compound B setting unit 105 may be composed of a compound B-containing functional group setting unit 105a and a compound B-non-containing functional group setting unit 105b, and the compound B setting means may include a compound B-containing functional group setting means and a compound B-non-containing functional group setting means.
[0064] The product C generation unit 106 is a unit equipped with means for virtually generating product C by calculation from the set compound A, compound B, and the type of polymer reaction, and performs a process of virtually generating product C by calculation from the set compound A, compound B, and the type of polymer reaction. Product C is, for example, a polymer compound in which compound B is bonded as a side chain to compound A (preferably, the main chain skeleton of compound A).
[0065] In this specification, "virtually subjecting to a reaction to virtually generate product C" means deriving the molecular structure of product C (for example, the bond order at the bonding site of compound A and compound B and the three-dimensional configuration of the molecule) by bonding compound B to compound A on the program.
[0066] The product C display unit 107 is a unit that displays the calculation result of the product C generation unit 106 and performs a process of displaying the calculation result of the product C generation unit 106.
[0067] More specifically, the product C display unit 107 is a unit equipped with means for digitizing or imaging the structure information of product C derived by the product C generation unit 106 and displaying it on a display or the like.
[0068] According to the generation device of the present disclosure, a polymer product that is a product of a polymer reaction (preferably, a polymer product that is a product of a polymer reaction and can be synthesized by a chemical reaction) can be easily derived. And if machine learning means is combined with the generation device, a polymer product that is a product of a polymer reaction (preferably, a polymer product that is a product of a polymer reaction and can be synthesized by a chemical reaction) and is assumed to have target physical property values can be easily derived. Therefore, by using the generation device, it becomes possible to conduct synthetic development and industrialization studies inexpensively and efficiently.
[0069] [Generation Method] The generation method of the present disclosure is a generation method for virtually generating a polymer product C obtained by reacting a polymer compound A with a low-molecular or medium-molecular compound B, and includes a step of causing a computer (or an information processing apparatus) to execute the above means.
[0070] [Generation program] The generation program of the present disclosure is a generation program for virtually generating a polymer product C obtained by reacting a polymer compound A with a low-molecular or medium-molecular compound B, and is a program for causing a computer to execute the above processing.
[0071] [Recording medium] The recording medium of the present disclosure is a computer-readable recording medium and is a recording medium storing the above generation program.
[0072] The recording medium is not particularly limited as long as it can provide the above generation program to a computer and enable the computer to execute it. For example, CD-ROM, flexible disk, hard disk, magnetic tape, magneto-optical disk, non-volatile memory card, etc. can be mentioned.
[0073] As described above, each configuration of the present disclosure and their combinations are examples, and additions, omissions, substitutions, and changes to the configuration can be made as appropriate without departing from the gist of the present disclosure. Further, the present disclosure is not limited by the embodiments and is limited only by the description in the claims.
[0074] As a summary of the above, the configuration of the present disclosure and its variations are appended below. [1] A generation apparatus for virtually generating a polymer product C obtained by reacting a polymer compound A with a low-molecular or medium-molecular compound B, means I for setting a polymer compound A, means II for obtaining a candidate list of reaction types applicable to the reaction points of the set polymer compound A, means III for selecting from the obtained candidate list and setting the reaction type, Means IV for obtaining a group of candidate compounds of low-molecular or medium-molecular compounds, means V for selecting and setting a low-molecular or medium-molecular compound B from among the obtained group of candidate compounds, means VI for virtually subjecting the set high-molecular compound A and the set low-molecular or medium-molecular compound B to a set type of reaction to virtually generate a high-molecular product C, and a production apparatus comprising the same. [2] The production apparatus according to [1], wherein the means I is a means for setting the main chain skeleton of the high-molecular compound A. [3] The production apparatus according to [1] or [2], wherein the means I further includes a means for setting a functional group that the high-molecular compound A does not have. [4] The production apparatus according to any one of [1] to [3], wherein the means V is a means for screening a group of compounds having reactivity with respect to the reaction points of the high-molecular compound A from among the obtained group of compounds, and setting a low-molecular or medium-molecular compound B from among the screened group of compounds. [5] The means V includes a means for screening a group of compounds having reactivity with respect to the reaction points of the high-molecular compound A from among the obtained group of compounds, and a means for screening the group of compounds according to the types of functional groups contained in the screened group of compounds, and setting a low-molecular or medium-molecular compound B by selecting from among the screened group of compounds. The production apparatus according to any one of [1] to [4], including the above. [6] The means V includes a means for screening a group of compounds having reactivity with respect to the reaction points of the high-molecular compound A from among the obtained group of compounds, a means for screening a group of compounds containing a specific functional group from among the screened group of compounds, and a means for screening a group of compounds not containing a specific functional group from among the screened group of compounds, and setting a low-molecular or medium-molecular compound B by selecting from among the screened group of compounds. The production apparatus according to any one of [1] to [4], including the above. [7] The production apparatus according to any one of [1] to [6], wherein the high-molecular compound A is cellulose and the high-molecular product C is a cellulose derivative. [8] The production apparatus according to any one of [1] to [7], wherein the means V is a means for setting a compound derived from biomass as a low-molecular or medium-molecular compound B from among the obtained group of compounds. [9] A production method for virtually producing a polymer product C obtained by reacting a high-molecular compound A with a low-molecular or medium-molecular compound B, causing a computer to perform step I of setting a high-molecular compound A; step II of obtaining a candidate list of types of reactions applicable to the reaction points of the set high-molecular compound A; step III of selecting and setting the type of reaction from among the obtained candidate list; step IV of obtaining a candidate compound group of low-molecular or medium-molecular compounds; step V of selecting and setting a low-molecular or medium-molecular compound B from among the obtained candidate compound group; step VI of virtually subjecting the set high-molecular compound A and the set low-molecular or medium-molecular compound B to the set type of reaction to virtually produce a polymer product C; and causing the above steps to be executed.
[10] A production program for virtually producing a polymer product C obtained by reacting a high-molecular compound A with a low-molecular or medium-molecular compound B, causing a computer to perform process I of setting a high-molecular compound A; process II of obtaining a candidate list of types of reactions applicable to the reaction points of the set high-molecular compound A; process III of selecting and setting the type of reaction from among the obtained candidate list; process IV of obtaining a candidate compound group of low-molecular or medium-molecular compounds; process V of selecting and setting a low-molecular or medium-molecular compound B from among the obtained candidate compound group; process VI of virtually subjecting the set high-molecular compound A and the set low-molecular or medium-molecular compound B to the set type of reaction to virtually produce a polymer product C; and causing the above processes to be executed.
[11] A computer-readable recording medium storing the generation program described in
[10] .
Explanation of symbols
[0075] 10 Generation device 101 Compound A setting unit 101a Compound A main chain skeleton setting 101b Compound A reactive point functional group setting 101c Compound A non-containing functional group setting 102 Reaction type candidate list acquisition unit 103 Reaction type setting unit 104 Compound B candidate compound acquisition unit 105 Compound B setting unit 105a Compound B-containing functional group setting 105b Compound B non-containing functional group setting 106 Product C generation unit by calculation 107 Product C display unit
Claims
1. A production device that virtually produces a polymer product C obtained by reacting a high molecular compound A with a low molecular or medium molecular compound B, means I for setting the high molecular compound A, means II for obtaining a candidate list of reaction types applicable to the reaction points of the set high molecular compound A, means III for selecting from the obtained candidate list to set the reaction type, means IV for obtaining a candidate compound group of low molecular or medium molecular compounds, means V for selecting from the obtained candidate compound group to set the low molecular or medium molecular compound B, means VI for virtually subjecting the set high molecular compound A and the set low molecular or medium molecular compound B to the set type of reaction to virtually produce the polymer product C, A production device comprising the above.
2. The production device according to claim 1, wherein the means I is a means for setting the main chain skeleton of the high molecular compound A.
3. The production device according to claim 1 or 2, wherein the means I further includes a means for setting a functional group that the high molecular compound A does not have.
4. The production device according to claim 1 or 2, wherein the means V is a means for screening a compound group having reactivity with respect to the reaction points of the high molecular compound A from the obtained compound group, and setting the low molecular or medium molecular compound B from the screened compound group.
5. The means V is a means for screening a compound group having reactivity with respect to the reaction points of the high molecular compound A from the obtained compound group, and a means for screening the compound group according to the type of functional group contained in the screened compound group, and selecting and setting the low molecular or medium molecular compound B from the screened compound group, The production device according to claim 1 or 2, comprising the above.
6. The means V is a means for screening a compound group having reactivity with respect to the reaction points of the high molecular compound A from the obtained compound group, a means for screening a compound group containing a specific functional group from the screened compound group, and a means for screening a compound group not containing a specific functional group from the screened compound group, and selecting and setting the low molecular or medium molecular compound B from the screened compound group, The production device according to claim 1 or 2, comprising the above.
7. The production device according to claim 1 or 2, wherein the high molecular compound A is cellulose and the polymer product C is a cellulose derivative.
8. The production apparatus according to claim 1 or 2, wherein the means V is a means for setting a compound derived from biomass as a low-molecular or medium-molecular compound B from among the obtained group of compounds.
9. A production method for virtually producing a polymer product C obtained by reacting a high-molecular compound A with a low-molecular or medium-molecular compound B, wherein the computer is caused to perform Step I of setting a high-molecular compound A; Step II of obtaining a candidate list of types of reactions applicable to the reaction points of the set high-molecular compound A; Step III of selecting from among the obtained candidate list to set the type of reaction; Step IV of obtaining a candidate compound group of low-molecular or medium-molecular compounds; Step V of selecting from among the obtained candidate compound group to set a low-molecular or medium-molecular compound B; Step VI of virtually subjecting the set high-molecular compound A and the set low-molecular or medium-molecular compound B to the set type of reaction to virtually produce a polymer product C; A production method for causing the above to be executed.
10. A production program for virtually producing a polymer product C obtained by reacting a high-molecular compound A with a low-molecular or medium-molecular compound B, wherein the computer is caused to perform Process I of setting a high-molecular compound A; Process II of obtaining a candidate list of types of reactions applicable to the reaction points of the set high-molecular compound A; Process III of selecting from among the obtained candidate list to set the type of reaction; Process IV of obtaining a candidate compound group of low-molecular or medium-molecular compounds; Process V of selecting from among the obtained candidate compound group to set a low-molecular or medium-molecular compound B; Process VI of virtually subjecting the set high-molecular compound A and the set low-molecular or medium-molecular compound B to the set type of reaction to virtually produce a polymer product C; A production program for causing the above to be executed.
11. A computer-readable recording medium storing the production program according to claim 10.