Method for supporting development of reaction, support system, and support program

Abstract

To provide a technique of supporting development of a reaction on the basis of separation or generation of a solvent.SOLUTION: A method for supporting development of a reaction causes at least one computer to execute the steps of: reading information showing a reaction process including production of a chemical product and recovery of a solvent used for the production and information of a raw material and the solvent used for the reaction process from a storage device; calculating an evaluation index by using a process simulator in a case where the reaction process is executed on the basis of the read information of the raw material or solvent; and outputting the calculated evaluation index.SELECTED DRAWING: Figure 2

Description

[Technical field]

[0001] The present technology relates to a reaction development support method, a support system, and a support program. [Background technology]

[0002] Conventionally, methods have been proposed for selecting a solvent based on its chemical properties (e.g., Non-Patent Document 1), for selecting a solvent based on its environmental friendliness, its impact on the human body, and its safety (e.g., Non-Patent Document 2), and for selecting a solvent based on the amount of energy used in the process (e.g., Non-Patent Document 3). [Prior art documents] [Non-patent literature]

[0003] [Non-Patent Document 1] M. Sathish, S. Silambarasan, B. Madhan and J. Raghava Rao, “Exploration of GSK'S solvent selection guide in leather industry: a CSIR-CLRI tool for sustainable leather manufacturing” 27 July 2016 [Non-Patent Document 2] Denis Prat, Andy Wells, John Hayler, Helen Sneddon, C. Robert McElroy, Sarah Abou-Shehada and Peter J. Dunn, “CHEM21 selection guide of classical- and less classical-solvents” 13 August 2015 [Non-Patent Document 3] ETH Zuerich, Safety & Environmental Technology Group, “User Guide The ecosolvent tool” 1 October 2006 Summary of the Invention [Problem to be solved by the invention]

[0004] Generally, when a solvent used in chemical production is separated and regenerated, the amount of energy required for separation and regeneration is not small. Therefore, the present disclosure aims to provide a technology for supporting reaction development taking into account the separation and regeneration of the solvent. [Means for solving the problem]

[0005] The present invention includes the following aspects. [1] Retrieving information describing a reaction process including the production of chemicals and the recovery of solvents used in said production from a storage device, and information about raw materials and solvents used in said reaction process; calculating an evaluation index for carrying out the reaction process based on the read information of the raw materials and the solvent using a process simulator; Outputting the calculated evaluation index; The reaction development support method is executed by one or more computers. [2] The evaluation index includes an index related to production cost and an index related to environmental friendliness or safety, or includes a plurality of such indexes. The reaction development support method according to [1]. [3] Calculating the production cost and the environmental or safety indexes for a plurality of reaction processes using different solvents, or calculating a plurality of types of the indexes and outputting them in a comparable manner. The reaction development support method according to [2]. [4] The reaction process is defined by a combination of a plurality of unit operations and streams connecting the unit operations based on a user's operation, The combinations may be defined differently for each of the plurality of reaction processes in which the solvents are different from each other. The reaction development support method according to [3]. [5] The solvent includes the reaction solvent and the extraction solvent used in the reaction process. The reaction development support method according to [4]. [6] The reaction process is defined by at least one of automatically executing the one or more computers to create variations of solvents to be recovered and to create combinations of recovery orders when recovering a plurality of solvents. A reaction development support method according to any one of [3] to [5]. [7] The production cost is calculated by accumulating the costs of purchasing the raw materials and the solvent, the costs required for the synthesis process of the chemicals, and the costs required for the separation and regeneration process of the solvent. A reaction development support method according to any one of [2] to [6]. [8] The production cost includes a regeneration cost obtained by accumulating the costs of purchasing the raw materials and the solvent, the costs required for the synthesis process of the chemical product, and the costs required for the separation and regeneration process of the solvent, and a disposal cost obtained by accumulating the costs of purchasing the raw materials and the solvent, the costs required for the synthesis process of the chemical product, and the costs required for the disposal of the solvent, The cost at the time of recycling and the cost at the time of disposal are output so as to be comparable. The reaction development support method described in [7]. [9] the indicator is carbon dioxide emission, trichlorofluoromethane emission, sulfur dioxide emission, ethylene emission, benzene emission, or phosphate ion emission; The index is calculated by accumulating values ​​that indicate the amount of emissions when producing the raw material or the solvent, which are stored in advance in a storage device in association with each of the raw materials and the solvent. The reaction development support method according to [7] or [8].

[10] An assistance system comprising one or more computers that executes the reaction development assistance method according to any one of [1] to [9].

[11] A program for causing one or more computers to execute the reaction development support method according to any one of [1] to [9].

[0006] The content of the means for solving the problem may be provided as an apparatus such as a computer or a system including multiple apparatuses, a method executed by a computer, or a program executed by a computer. The program may also be executed on a network. A recording medium for storing the program may also be provided. Effect of the Invention

[0007] According to the present invention, reaction development can be supported taking into account separation and regeneration of the solvent. [Brief description of the drawings]

[0008] [Figure 1] FIG. 1 is a diagram illustrating an example of a support device. [Diagram 2] FIG. 2 is a process flow diagram showing an example of the reaction development support process. [Diagram 3] FIG. 3 is a diagram showing an example of information regarding a solvent. [Figure 4] FIG. 4 shows an example of a table that stores parameters used in calculating the equipment cost. [Diagram 5] FIG. 5 is a diagram illustrating an example of a table that stores information about running costs. [Figure 6] FIG. 6 is a diagram showing an example of an index relating to environmental friendliness or safety. [Figure 7] FIG. 7 shows an example of a flow diagram in which IPA is used as a reaction solvent. [Figure 8] FIG. 8 shows an example of a flow diagram in which NMP is used as a reaction solvent. [Figure 9] FIG. 9 is a graph showing an example of the cost calculation results. [Figure 10] FIG. 10 is a diagram showing an example of the output result. [Figure 11]FIG. 11 shows an example of a flow diagram in which CH or heptane is used as the extraction solvent. [Figure 12] FIG. 12 is a diagram showing an example of the output result. DETAILED DESCRIPTION OF THE PREFERRED EMBODIMENTS

[0009] Hereinafter, the embodiments will be described with reference to the drawings.

[0010] <Device configuration> FIG. 1 is a diagram showing an example of a support device 1. The support device 1 is a computer, and includes a processor 11, a storage device 12, an input / output device 13, and a communication interface (IF) 14. In this embodiment, the support device 1 performs processing to support reaction development. Specifically, the support device 1 may perform processing to support solvent selection in reaction development. The processor 11 is an arithmetic processing device such as a CPU (Central Processing Unit), and executes a program. The processor 11 executes a program to perform the process according to the embodiment. For example, the processor 11 may also function as a process simulator by executing a predetermined program. The storage device 12 includes a main storage device such as a random access memory (RAM) or a read only memory (ROM), and an auxiliary storage device (secondary storage device) such as a hard disk drive (HDD), a solid state drive (SSD), or a flash memory. The main storage device temporarily stores a program read by the processor 11 and secures a working area for the processor 11. The auxiliary storage device stores a program executed by the processor 11 and information read and written by the program. The storage device 12 stores the reaction performance of a solvent for a predetermined reaction, the cost required for the production of a chemical product, an index related to the environmental friendliness or safety of the production of a chemical product, and the like. The input / output device 13 is, for example, a user interface such as an input device such as a keyboard or a mouse, an output device such as a monitor, or an input / output device such as a touch panel. The communication IF 14 is, for example, a network adapter, and communicates with other computers based on a predetermined protocol. The support device 1 transmits at least a part of the information stored in the storage device 12, such as the above-mentioned cost and the predetermined index value, via a communication IF 14 and, for example, an IP (Internet Protocol ) The information may be obtained from another computer via a network.

[0011] <Reaction development support processing> Fig. 2 is a process flow diagram showing an example of the reaction development support process. The process in Fig. 2 is started based on a user's operation. The processor 11 of the support device 1 acquires information about the reaction and the solvent (Fig. 2: S1). In this step, information is acquired via the input / output device 13 based on, for example, a user's operation. The acquired information may include, for example, information about the reaction, information about the solvent that can be used for the reaction, information about production costs, and indicators related to environmental friendliness or safety.

[0012] The information on the reaction is information representing a reaction for producing a specific chemical product. The information on the reaction is input via the input / output device 13, for example, based on a user's operation. In this embodiment, a chemical reaction for obtaining a biphenyl derivative using Suzuki-Miyaura coupling will be described as an example. The information on the reaction is information for defining chemical reactions such as those shown in the following reactions 1 to 3, and includes raw materials, solvents, reaction conditions (such as reaction temperature and reaction time), target products, etc. [ka] [ka] [ka]

[0013] The information on the solvent is information on a solvent that can be used in the above-mentioned reactions. The information on the solvent is also input via the input / output device 13, for example, based on a user's operation. FIG. 3 is a diagram showing an example of information on the solvent. A plurality of reaction solvents can be used for each of reactions 1 to 3. The table in FIG. 3 shows information on the solvent in association with a plurality of solvents (N-methylpyrrolidone (NMP), toluene (Toluene), methyl ethyl ketone (MEK), isopropyl alcohol (IPA), ethyl acetate (EtAc), ...) for reactions 1 to 3. Values ​​representing the reaction performance when used in each of reactions 1 and 3 are registered. The reaction performance includes at least one of yield, conversion rate, and selectivity. The yield is the ratio of the amount of the target substance to the amount of the substrate used, and is calculated by the product of the conversion rate and the selectivity. The conversion rate is the ratio of the amount of the substrate consumed to the amount of the substrate used. The selectivity is the ratio of the amount of the target substance to the amount of the substrate consumed. Information on the extraction solvent used to separate and regenerate the reaction solvent is also entered. For example, diethyl ether (DEE) can be used as the extraction solvent in reactions 1 and 3. Furthermore, dichloroethane (CL2M) can be used as the extraction solvent in reaction 2.

[0014] The information on production costs includes information on initial costs and information on running costs. Information on initial costs is described in existing literature, such as Richard Turton, Richard C. Bailie, Wallace B. Whiting, Joseph A. Shaeiwitz, Debangsu Bhattacharyya, "Analysis, Synthesis, and Design of Chemical Processes." Specifically, the equipment purchase cost C p (USD) can be calculated using the following formula (1). log 10 C p =K1+K2log 10 A+K3(log 10 A) 2(1) K1, K2, and K3 are registered in advance in the table for each device. A is a value obtained by a simulation, which will be described later. FIG. 4 shows an example of a table that stores parameters used in calculating device costs. The table in FIG. 4 includes the attributes "Type", "Details", "K1", "K2", "K3", and "A". In the "Type" field, identification information indicating the type of device, such as the name of the device, is registered. In the "Details" field, identification information of a specific device belonging to the above-mentioned type is registered. In other words, depending on the usage environment and the amount of processing, The specific device selected is registered. In each of the "K1", "K2" and "K3" fields, a parameter to be substituted for the corresponding variable in the above-mentioned formula (1) is registered. The parameters are assumed to be determined in advance for each device. In the "A" field, a parameter to be substituted for the variable A in the above-mentioned formula (1) is registered. The variable A is a value determined according to the device size. Furthermore, the variable A is a value determined by a simulation described below, and the table does not need to include the attribute of "A".

[0015] Information on running costs can be obtained from publicly available information, such as the Ministry of Economy, Trade and Industry's Annual Report on Production Statistics (https: / / www.meti.go.jp / statistics / tyo / seidou / index.html), The running cost information can be registered in a database held by the storage device 12 and used. FIG. 5 is a diagram showing an example of a table that stores information about running costs. The table in FIG. 5 includes attributes such as "product name," "unit," "sales volume," and "sales amount." In the "product name" field, the name of a chemical product or the like is registered. In addition to chemical products used as raw materials or solvents, for example, electricity rates, gas rates, water rates, etc. for each region may be registered and used to calculate operating costs according to the location of the factory. In the "unit" field, the unit of the sales volume is registered. In the "sales volume" field, statistical data indicating the annual sales volume is registered. In the "sales amount" field, statistical data indicating the annual sales amount is registered.

[0016] Indicators related to environmental friendliness or safety are based on publicly available information, such as the inventory database "IDEA" (https: / / riss.aist.go.jp / lca-consortium / activity / lca-idea / ), e.g. For example, the index can be registered in a database held by the storage device 12 and used. FIG. 6 is a diagram showing an example of an index relating to environmental friendliness or safety. The table in FIG. 6 includes attributes such as "Product Name", "Unit", "kg-CO2eq", "kg-CFC-11eq", "kg-SO2eq", etc. The name of a chemical is registered in the "Product Name" field. Information indicating the unit that produces each index value is registered in the "Unit" field. Index values ​​relating to environmental friendliness or safety are registered in fields such as "kg-CO2eq", "kg-CFC-11eq", "kg-SO2eq", etc. The index relating to environmental friendliness includes carbon dioxide emissions (kg-CO2eq) that affect climate change, trichlorofluoromethane emissions (kg-CFC-11eq) that affect ozone layer destruction, sulfur dioxide emissions (kg-SO2eq) that affect acidification and air pollution, ethylene emissions (kg-C2H4eq) which are photochemical oxidants, and phosphate ion emissions (kg-PO4 3- The indicators relating to safety may include the amount of benzene emissions (kg-C6H6eq), which is a harmful chemical substance.

[0017] The processor 11 of the support device 1 also acquires information on the process design (FIG. 2: S2). In this embodiment, a batch-type plant is designed. The information on the process design is, for example, a model that can be input to a process simulator. The model can be defined by combining unit operations such as distillation, extraction, crystallization, membrane separation, dust collection, sedimentation, filtration, and gas absorption with streams that represent the connection relationships between the unit operations. Each unit operation is expressed by a physical model including each balance equation representing the material balance and energy balance, and rate equations such as a reaction rate equation and a material / heat transfer rate equation. For each stream, operating parameters such as temperature, pressure, and flow rate, and material balance such as composition are defined. The information on the process design is input via the input / output device 13 based on, for example, a user's operation. FIG. 7 is a diagram showing an example of a flow diagram that realizes the above-mentioned reaction 1 using IPA as a reaction solvent. In the example of FIG. 7, a batch reactor 100, an extraction tower 101, an evaporator 102, a distillation tower 103, a distillation tower 104, a distillation tower 105, a decanter 106, a tank 107, heaters 115, 116, 119, and coolers 111, 112, 113, 114, 117, 118 are arranged. In the batch reactor 100, a predetermined reaction is carried out using a raw material. The reaction product of the batch reactor 100 is introduced into the extraction tower 101 via a cooler 111. Extraction The extract separated in the tower 101 is introduced into the evaporator 102. In the evaporator 102, the solvent is removed to obtain the target product. The removed solvent is introduced into the distillation tower 103, where DEE is separated and recovered. The solvent is further introduced into the distillation tower 104, where IPA is separated and recovered. The recovered IPA is stored in the tank 107. The distillation tower 105 separates water and returns the solvent component to the distillation tower 104. FIG. 8 is a diagram showing another example of a flow diagram for realizing the above-mentioned reaction 1 using NMP as a reaction solvent. In the example of FIG. 8, a batch reactor 200, an extraction tower 201, an evaporator 202, a distillation tower 203, a distillation tower 204, an evaporator 205, a tank 206, heaters 214, 215, 217, and coolers 211, 212, 213, 216, and 218 are arranged. In the batch reactor 200, a predetermined reaction is carried out using the raw material. The reaction product of the batch reactor 100 is introduced into the extraction tower 201 via a cooler 211. The extract separated in the extraction tower 201 is introduced into an evaporator 202. In the evaporator 202, the solvent is removed to obtain the target product. The removed solvent is introduced into a distillation tower 203, and DEE is recovered. The recovered DEE is stored in a tank 206. Furthermore, the raffinate separated in the extraction tower 201 is introduced into a distillation tower 204 and an evaporator 205, and NMP is recovered. As shown in FIG. 7 and FIG. 8, even in a process for producing the same product, it is preferable to be able to define a model according to the solvent used. That is, since the ease of separation due to the influence of azeotropy and the like differs depending on the solvent, by setting a model suitable for the reaction solvent used, it becomes possible to appropriately compare index values ​​related to cost, environmental friendliness, or safety when each reaction solvent is used.

[0018] At least a part of the flow diagram may be automatically created by the processor 11. For example, variations are created regarding whether or not to recover the solvent, and devices for realizing each operation are arranged. When multiple solvents are included, variations may be created regarding the order of recovery, and devices for realizing each operation may be arranged. Specifically, a combination of whether or not to recover each solvent is determined. If an appropriate recovery operation such as distillation or membrane separation is determined in advance for each solvent, the devices to be arranged in the flow diagram can be determined. In addition, the scale of the equipment can be determined according to the amount of solvent to be recovered. For a pattern in which multiple solvents are to be recovered, a permutation representing the order of recovery is determined. In the case of distillation, the boiling points of the solvents are stored in the storage device 12 in advance, and variations are created in the order of the boiling points of the solvents, either high or low. In the case of membrane separation, the molecular size of the solvent is stored in the storage device 12 in advance, and variations are created in the order of recovery, either large or small.

[0019] Then, the processor 11 of the support device 1 executes a so-called process simulation and calculates the size of the device, etc. (FIG. 2: S3). Note that in this step or in advance, conditions such as the type, purity, recovery rate, and target product production amount of the recovered solvent when performing the simulation are set. These conditions are input via the input / output device 13, for example, based on the user's operation. In this step, the required amount of chemicals used as raw materials and solvents and the size of the device can be determined based on the calculation of the material balance according to the conditions such as the target product production amount. For example, in the example of the above-mentioned reaction 1 and FIG. 7, in order to obtain the target product corresponding to a predetermined production amount in the evaporator 102, the material balance in each device can be calculated and the required amount of chemicals can be calculated. In addition, for example, in order to achieve the above-mentioned target product production amount in one cycle of batch processing, the required specifications such as the size of the device can be calculated.

[0020] Furthermore, the processor 11 of the support device 1 calculates the cost and the evaluation index (FIG. 2: S4). In this step, the energy balance is calculated based on the above-mentioned conditions for the device of the scale determined in S3, and the cost and the predetermined evaluation index can be calculated. The cost and the predetermined evaluation index correspond to the evaluation index when carrying out the reaction process according to the present invention. Furthermore, the predetermined evaluation index corresponds to the index related to the environment or safety according to the present invention. FIG. 9 is a graph showing an example of the calculation result of the cost. FIG. 9 includes graphs for the case where the reaction solvent and the extraction solvent are disposed of, the case where the reaction solvent is disposed of and the extraction solvent is regenerated, and the case where the reaction solvent and the extraction solvent are regenerated. The cost includes the initial cost and the running cost. The initial cost may be included in the cost of the production process or the separation and regeneration process based on the useful life of the equipment and depreciation such as the straight-line method. In addition, the running cost may be calculated as the running cost required to produce a predetermined amount of the target product, for example. Specifically, the cost can be obtained by appropriately accumulating the reaction solvent purchase cost, the extraction solvent purchase cost, the cost of the chemical synthesis process, the cost required for disposal, the separation and regeneration process cost, and the profit from selling steam. The reaction solvent purchase cost and the extraction solvent purchase cost can be calculated by obtaining the price of the chemicals required in the model designed in S2 from the table shown in FIG. 5 and multiplying it by a coefficient according to the required amount. In addition, for the reaction solvent and the extraction solvent, the cost is calculated assuming that the entire amount is purchased each time the solvent is disposed of, and that the replenishment amount is purchased based on the set recovery rate in the case of regeneration. Disposal is performed, for example, by incinerating the solvent or treating it so that it meets a specified water quality standard and discharging it. The cost of the chemical synthesis process and the cost of the separation and regeneration process can be calculated by integrating the purchase cost and operation cost of the equipment. The purchase cost of the equipment can be calculated based on the above formula (1), the table in FIG. 4, and the equipment size determined in S3. The operation cost can be calculated by, for example, calculating the amount of electricity required for operation based on the calculation of the energy balance when the plant is operated based on the operating parameters and material balance defined in the process design, and multiplying it by the electricity rate shown in FIG. 5. The cost required for disposal can be calculated as the purchase cost of the incineration equipment and the drainage equipment. The profit from selling steam can be calculated by multiplying the amount of steam obtained by incineration by the preset sales price.

[0021] The environmental or safety index can be calculated by reading the corresponding value shown in Figure 6 for the chemicals required in the model designed in S2 and multiplying it by the required amount. At this time, for the chemicals to be regenerated, the amount required is the replenishment amount based on the set recovery rate.

[0022] Then, the processor 11 of the support device 1 outputs the result (FIG. 2: S5). In this step, the cost and evaluation index calculated in S4 are displayed, for example, via the input / output device 13. Note that information representing the result may be transmitted to another computer via the communication IF 14. FIG. 10 is a diagram showing an example of the output result. In the graph of FIG. 10, the horizontal axis represents the magnitude of the cost, and the vertical axis represents the amount of carbon dioxide emission. Also, in FIG. 10, data points are plotted at positions corresponding to the cost and the amount of carbon dioxide emission when the process of reaction 1 is carried out using each reaction solvent. Note that, depending on the type of reaction, solvent, and evaluation index, it is possible that a Pareto solution that cannot simultaneously minimize the production cost and the index related to environmental friendliness or safety is included. For example, by outputting the graph shown in FIG. 10, the user can easily evaluate the balance between the production cost and the index related to environmental friendliness or safety.

[0023] Furthermore, according to this embodiment, the entire process, including the regeneration of the solvent, can be evaluated to support reaction development. In particular, in S2, it is possible to input a different flow diagram for each solvent. By defining a regeneration process suitable for each solvent, it is possible to perform a more appropriate evaluation than when simply changing the type of solvent and performing a simulation.

[0024] <Modification> The support device 1 according to the embodiment described above may further support the selection of an extraction solvent. That is, a process simulation is performed for each of a plurality of candidates for the extraction solvent, and an evaluation index is calculated. Note that information on the extraction solvent, such as the purchase cost, is also stored in advance in the storage device 12 of the support device 1.

[0025] In this modified example, the selection of an extraction solvent when synthesizing 4-phenyltoluene using Suzuki-Miyaura coupling will be described as an example. In S1 shown in FIG. 2, the user inputs information about the reaction, such as the chemical reaction shown in Reaction 1 above. In addition, candidates for the extraction solvent include, for example, diethyl ether, toluene, heptane, cyclohexane (Cyclohexane, CH), and isopropyl acetate (PrOAc ) is input by the user. For each extraction solvent, information such as the solubility of the reaction solvent and the distribution coefficient when performing liquid-liquid extraction may be stored in advance in association with each other and used in the process simulation.

[0026] In addition, in S2 shown in FIG. 2, information on the process design for each extraction solvent is input by the user. In other words, by setting a model suitable for the extraction solvent to be used, it becomes possible to appropriately compare index values ​​related to cost, environmental friendliness, or safety when each extraction solvent is used. In this modified example, at least a part of the flow diagram may be automatically created by the processor 11. Furthermore, templates showing typical configurations may be prepared for at least a part of the equipment layout, so that the user can easily create a flow diagram or the like by selecting or combining the templates. Furthermore, it may be possible to specify the case where the solvent is recovered only from the extract, the case where the solvent is recovered only from the raffinate, or the case where the solvent is recovered from both the extract and the raffinate.

[0027] For example, when the above-mentioned Reaction 1 is carried out using IPA as a reaction solvent and DEE as an extraction solvent, the flow diagram shown in Fig. 7 is input. In the example of Fig. 7, DEE, which is the reaction solvent, is separated and recovered in a distillation column 103.

[0028] FIG. 11 is a diagram showing an example of a flow diagram for realizing the above-mentioned reaction 1 using IPA as a reaction solvent and CH as an extraction solvent. In the example of FIG. 11, a batch reactor 300, an extraction tower 301, an evaporator 302, a distillation tower 303, a distillation tower 304, a decanter 305, a distillation tower 306, a tank 307, heaters 313, 316, 317, 320, and coolers 311, 312, 314, 315, 318, 319 are arranged. In the example of FIG. 11, the extraction liquid is CH and contains almost no IPA or water. Therefore, the extraction liquid does not require separation and regeneration by distillation. On the other hand, since the raffinate contains IPA and water, it is separated by azeotropic distillation to recover IPA. In addition, a flow diagram similar to that of FIG. 11 can be adopted when the extraction solvent is heptane.

[0029] Similar flow diagrams are also input when toluene or isopropyl acetate is used as the extraction solvent. For example, when IPA is used as the reaction solvent and toluene as the extraction solvent, the extraction liquid contains almost no IPA or water. On the other hand, the raffinate contains a small amount of toluene. However, since it is difficult to separate IPA and toluene by distillation, the system is designed to discharge, for example, a portion of the mixture of IPA and toluene. The discharged solvent can also be incinerated for heat recovery.

[0030] In addition, in S3 shown in FIG. 2, the size of the equipment and the like are calculated. The conditions for performing the simulation are input separately by the user. For example, the solvent recovery rate is 90% or more, the purity of the reaction solvent to be recovered is equivalent to that of the reagent, and the purity of the extraction solvent to be recovered is 98 wt% or more. In addition, for example, the production amount of 4-phenyltoluene is 6 kg / h, the flow rate of the reaction solvent (IPA) is 0.108 m 3 / h, the flow rate of the extraction solvent was 1.2 m 3 / h, cleaning water flow rate 1.2m 3 / h. In this step, the size of the equipment sufficient to realize these specifications and operating conditions is determined.

[0031] Then, in S4 shown in FIG. 2, the cost and a predetermined evaluation index are calculated, and in S5 The output is based on the results. As in the above-mentioned embodiment, the predetermined evaluation index can be an index related to environmental friendliness or safety. The calculation method of the cost and the predetermined evaluation index is the same as in the above-mentioned embodiment. FIG. 12 is a diagram showing an example of the output result. In the graph of FIG. 12, the horizontal axis represents the magnitude of the cost, and the vertical axis represents the amount of carbon dioxide emission. In addition, each data point in FIG. 12 shows the solvents used in the order of reaction solvent-extraction solvent. As shown in FIG. 12, the cost and carbon dioxide emission also differ depending on the type of extraction solvent used. For example, when IPA is used as the reaction solvent, the cost of solvent regeneration by distillation mainly differs depending on the type of extraction solvent. In addition, when CH is used as the extraction solvent, the production cost can be reduced by 41% and the carbon dioxide emission can be reduced by 58% compared to when PrOAc is used as the extraction solvent. As exemplified in the above-mentioned operating conditions, the extraction solvent is often used in larger quantities than the reaction solvent, so the selection of the extraction solvent has a significant impact on the cost and carbon dioxide emission. Therefore, it can be said that it is useful to support the selection of the extraction solvent in reaction development as in this modified example. In addition, by registering in advance the solubility of the target substance in the extraction solvent and the partition coefficient during liquid-liquid extraction, it is possible to determine an appropriate amount of extraction solvent to be added, thereby improving the accuracy of the evaluation index.

[0032] <Other> Although the embodiments of the present invention have been exemplified above, the scope of the present invention is not limited thereto, and a person skilled in the art can appropriately select the solvent with reference to the above conditions. The solvent is not limited to the exemplified ones, and may be a petroleum-derived solvent, a biomass-derived solvent, a mixed solvent, or the like.

[0033] The above-mentioned process simulation may be performed using an existing simulator, or may be performed as an original simulation. In addition, the processing according to the embodiment has been described as being performed by a single computer, the support device 1, but it may be a system in which multiple computers connected to each other via a network share or execute the processing according to the embodiment in parallel. In addition, the tables shown in Figures 3 to 6 are examples of databases, and the information may be properly normalized and stored separately in multiple tables, or may be denormalized and stored collectively in one table.

[0034] Furthermore, the evaluation index for carrying out a reaction process may be calculated using multiple "evaluation indexes for the environment or safety" without using the production cost. For example, when the production cost and a certain "evaluation index for the environment or safety" are linearly correlated, the reaction process can be evaluated from a different perspective by using another "evaluation index for the environment or safety" instead of the production cost. Note that multiple "evaluation indexes for the environment or safety" may be used in addition to the production cost, or three or more "evaluation indexes for the environment or safety" may be used without using the production cost.

[0035] The present invention includes a computer program for executing the above-mentioned processes, and a computer-readable recording medium having the program recorded thereon. The recording medium having the program recorded thereon causes a computer to execute the program, thereby enabling the above-mentioned processes to be performed.

[0036] Here, a computer-readable recording medium refers to a recording medium that stores information such as data and programs through electrical, magnetic, optical, mechanical, or chemical action and can be read by a computer. Among such recording media, those that can be removed from a computer include flexible disks, magneto-optical disks, optical disks, magnetic tapes, memory cards, etc. Furthermore, recording media that are fixed to a computer include HDDs, SSDs, ROMs, etc. [Explanation of symbols]

[0037] 1: Support device 11: Processor 12: Storage device 13: Input / output device 14: Communication interface

Claims

1. Retrieving information describing a reaction process including the production of chemicals and the recovery of solvents used in said production from a storage device, and information about raw materials and solvents used in said reaction process; calculating an evaluation index for carrying out the reaction process based on the read information of the raw materials and the solvent using a process simulator; Outputting the calculated evaluation index; The reaction development support method is carried out by one or more computers.

2. The evaluation index includes an index related to production cost and an index related to environmental friendliness or safety, or includes a plurality of such indexes. The reaction development support method according to claim 1.

3. Calculating the production cost and the environmental or safety indexes for a plurality of reaction processes using different solvents, or calculating a plurality of types of the indexes and outputting them in a comparable manner. The reaction development support method according to claim 2.

4. The reaction process is defined by a combination of a plurality of unit operations and streams connecting the unit operations based on a user's operation, The combinations may be defined differently for each of the plurality of reaction processes in which the solvents are different from each other. The reaction development support method according to claim 3.

5. The solvent includes the reaction solvent and the extraction solvent used in the reaction process. The reaction development support method according to claim 4.

6. The reaction process is defined by the one or more computers automatically executing at least one of creating variations of solvents to be recovered and creating combinations of recovery orders when recovering a plurality of solvents. The reaction development support method according to claim 3.

7. The production cost is calculated by accumulating the costs of purchasing the raw materials and the solvent, the costs required for the synthesis process of the chemicals, and the costs required for the separation and regeneration process of the solvent. The reaction development support method according to claim 2.

8. The production cost includes a regeneration cost obtained by accumulating the costs of purchasing the raw materials and the solvent, the costs required for the synthesis process of the chemical product, and the costs required for the separation and regeneration process of the solvent, and a disposal cost obtained by accumulating the costs of purchasing the raw materials and the solvent, the costs required for the synthesis process of the chemical product, and the costs required for the disposal of the solvent, The cost at the time of recycling and the cost at the time of disposal are output so as to be comparable. The reaction development support method according to claim 7.

9. The indicator is an amount of carbon dioxide emission, an amount of trichlorofluoromethane emission, an amount of sulfur dioxide emission, an amount of ethylene emission, an amount of benzene emission, or an amount of phosphate ion emission, The index is calculated by accumulating values ​​that indicate the amount of emissions when producing the raw material or the solvent, which are stored in advance in a storage device in association with each of the raw materials and the solvent. The reaction development support method according to claim 7.

10. One or more computers that execute the reaction development support method according to any one of claims 1 to 9. Support system including the data.

11. A program for causing one or more computers to execute the reaction development support method according to any one of claims 1 to 9.

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