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 and 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 a flow synthesis of a chemical product and recovery of a solvent used for the flow synthesis 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] reading from a storage device information representing a reaction process including a flow synthesis of chemicals and recovery of a solvent used in the flow synthesis, and information on raw materials and solvents used in the 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 includes a plurality of unit operations and connecting the unit operations based on a user's operation. It is defined by a combination of streams that 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 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 multiple solvents. The reaction development support method according to [3] or [4]. [6] 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 [5]. [7] 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 [6]. [8] 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 [6] or [7]. [9] The solvent is a mixture of compositions that dissolve in each other to form one phase at a reaction temperature during synthesis of the target product, and that form two phases at a temperature during extraction and separation that is lower than the reaction temperature, The reaction process includes a plurality of patterns for recovering the solvent, in which the components to be separated and purified from the mixture are different and the order of separation and purification is different; The evaluation index is calculated for each of the plurality of patterns. A reaction development support method according to any one of [1] to [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 is a schematic ternary diagram of ethanol / water / 1-butanol. [Diagram 5] FIG. 5 shows an example of a table that stores parameters used in calculating the equipment cost. [Figure 6] FIG. 6 is a diagram showing an example of a table for storing prices of chemicals and the like. [Figure 7] FIG. 7 is a diagram showing an example of an index relating to environmental friendliness or safety. [Figure 8]FIG. 8 shows an example of a flow diagram in which ethanol, water and 1-hexanol are used as solvents. [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. 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 that represents 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, flow synthesis (continuous production) is taken as an example. The information on the reaction is information for defining a chemical reaction, for example, as shown in the following reaction 1, and includes raw materials, a target product, etc. The reaction process of flow synthesis may involve carrying out the reaction and extraction multiple times while changing the type of solvent, the operating temperature, and the operating pressure. [ka]

[0013] The information on the solvent is information on a solvent that can be used in the above-mentioned reaction. The information on the solvent is also input through the input / output device 13, for example, based on the user's operation. FIG. 3 is a diagram showing an example of the information on the solvent. In the reaction 1, a mixed solvent obtained by mixing a plurality of solvents can be used as a reaction solvent and an extraction solvent. In the table of FIG. 3, the composition (vol / vol) of each solvent and a value representing the reaction performance when used in the reaction 1 are registered in association with a combination of candidates containing a plurality of solvents as components. FIG. 4 is a schematic triangular diagram of ethanol / water / 1-butanol. The vertical axis of FIG. 4 is the mass fraction of ethanol, and the horizontal axis is the mass fraction of 1-butanol. The graph also shows the solubility curves at 75° C., which is the reaction temperature, and at 25° C., which is the temperature during extraction and separation. The mixed solvents shown in FIG. 3 are selected in combination and composition in a liquid-liquid equilibrium relationship such that they dissolve into one phase at the reaction temperature during synthesis of the target product and become a two-phase state at the temperature during extraction and separation that is lower than the reaction temperature. In other words, the mixed solvent can be said to serve as both a reaction solvent and an extraction solvent. The reaction performance includes at least one of the yield, conversion rate, and selectivity. The yield is the ratio of the amount of the target product to the amount of the substrate used, and is calculated as 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 product to the amount of the substrate consumed.

[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 the table in advance for each device. A is a value obtained by a simulation described later. FIG. 5 shows an example of a table that stores parameters used in calculating the device cost. The table in FIG. 5 includes attributes of “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. That is, a specific device according to the usage environment and the processing amount is registered. In the “K1”, “K2”, and “K3” fields, parameters to be substituted for the corresponding variables in the above-mentioned formula (1) are 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. In addition, the variable A is a value obtained by a simulation described later, 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 the database held by the storage device 12 and used. FIG. 6 is a diagram showing an example of a table for storing information on running costs. The table in FIG. The attributes include "product name," "unit," "sales quantity," and "sales amount." In the "product name" field, the names of chemical products, etc. are registered. Note that in addition to chemicals 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 sales quantity is registered. In the "sales quantity" field, statistical data showing the annual sales quantity is registered. In the "sales amount" field, statistical data showing 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. 7 is a diagram showing an example of an index relating to environmental friendliness or safety. The table in FIG. 7 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, phosphate ion emissions (kg-PO4eq) that affect eutrophication, etc. 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 continuous 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 that represents 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, for example, based on the user's operation. In this embodiment, a model for carrying out the above-mentioned reaction 1 is input. In addition, a plurality of patterns of solvents can be input according to the combinations shown in FIG. 3. FIG. 8 is a diagram showing an example of a flow diagram that realizes the above-mentioned reaction 1 using ethanol, water, and 1-hexanol as solvents. In the example of FIG. 8, a compressor 101, a heater 102, a reaction tank 103, a gate valve 104, a cooler 105, and a liquid-liquid separator 106 are arranged. The compressor 101 pumps the raw material and solvent, which are the objects to be treated. The heater 102 heats the objects to be treated to the above-mentioned reaction temperature. The reaction tank 103 is a container for carrying out the above-mentioned reaction 1. The cooler 105 cools the objects to be treated to the extraction and separation temperature. The liquid-liquid separator 106 separates the objects to be treated into an extract and a raffinate, for example, based on the specific gravity difference. The target object is extracted by evaporating the extract, for example. The model of FIG. 8 also includes steps (A) to (D) for recovering at least one of the extract and the raffinate after extracting the target object. That is, for one record of the mixed solvent shown in FIG. 3 (i.e., the combination and composition of the solvent), multiple patterns can be input for the solvent recovery process. Steps (A) to (D) in FIG. 8 are composed of a combination of recovering only the extract or recovering both the extract and the raffinate, and recovering solvents in order from lowest to highest boiling point.In addition, the steps (A) to (D) are defined in the model by, for example, one or more separation and purification apparatuses such as a distillation apparatus corresponding to each step. As shown in FIG. Thus, even in a process for producing the same product, it is preferable to be able to define a model according to the composition and recovery order of the solvents used. In other words, since the ease of separation due to the effect of azeotropy, etc. varies 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 production amount of the target product per unit time 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 above-mentioned example of reaction 1 and FIG. 8, in order to obtain the target product corresponding to a predetermined production amount from the extract, the material balance in each device can be calculated and the required amount of chemicals can be calculated. In addition, for example, the required specifications such as the size of the device can be calculated to achieve the target product production amount per unit time described above. In flow synthesis, for example, the production amount of the target product is set to tens of grams to several kilograms per minute, and the scale of the device is determined. For example, in the above-mentioned example of reaction 1, when the production rate of the target product is set to 10 kg / h and ethanol, water and 1-hexanol are used as the solvents, the amount of the required solvent is calculated based on the material balance, for example, 190 kg / h of ethanol, 583 kg / h of water and 201 kg / h of 1-hexanol. Similarly, the extract contains 68 kg / h of ethanol, 33 kg / h of water and 190 kg / h of 1-hexanol, and the raffinate contains 122 kg / h of ethanol, 550 kg / h of water and 11 kg / h of 1-hexanol. The size of the equipment such as the reaction tank required for producing this can also be determined. In addition, the recovery rate of the solvent also differs depending on the order of recovery of the solvents and the difference in boiling point of each solvent. In the case of (B) of FIG. 8, the recovery rate of ethanol is calculated to be 36% and the recovery rate of 1-hexanol is calculated to be 94%. In the case of (C), the recovery rate of ethanol is calculated to be 33%, and the recovery rate of 1-hexanol is calculated to be 90%. In the case of (D), the recovery rate of ethanol is calculated to be 100%, and the recovery rate of 1-hexanol is calculated to be 99%. In the case of (A), water and hexanol are further separated, and the recovery rate of hexanol is about the same as in (D).

[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 specified evaluation index can be calculated. The cost and the specified evaluation index correspond to the evaluation index when carrying out the reaction process according to the present invention. The specified evaluation index corresponds to the index related to the environment or safety according to the present invention. FIG. 9 shows the calculation result of the cost when a mixed solvent of methanol / water / 1-hexanol is used. 9 is a graph showing an example of the above. Type 1 of FIG. 9 is a graph showing a case where only the extract is recovered from methanol as the regeneration target, Type 2 is a graph showing a case where the extract and the raffinate are recovered from methanol as the regeneration target, Type 3 is a graph showing a case where only the extract is recovered from 1-hexanol as the regeneration target, and Type 4 is a graph showing a case where the extract and the raffinate are recovered from 1-hexanol as the regeneration target. The cost includes an initial cost and a 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. The running cost may be calculated as the running cost required to produce a predetermined amount of the target product per unit time. Specifically, the cost can be calculated 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 cost of the separation and regeneration process, and the profit from selling steam. The reaction solvent purchase cost and 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. 6 and multiplying it by a coefficient according to the required amount. In addition, for the reaction solvent and extraction solvent, when they are disposed of, the cost is calculated assuming that the entire amount is purchased each time they are operated, and when they are regenerated, the cost is calculated assuming that a replenishment amount is purchased based on the recovery rate for each model. Disposal is performed, for example, by incinerating the solvent or treating it so that it meets a specified water quality standard and discharging it. In addition, the cost of the chemical synthesis process and the cost of the separation and regeneration process can be calculated by accumulating 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. 5, and the equipment size determined in S3. That is, the purchase cost of the equipment capable of producing the target product in flow synthesis at, for example, several tens of grams per minute to several kilograms per minute is accumulated. 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 operation parameters and material balance defined in the process design, and multiplying it by the electricity rate shown in FIG. 6. The costs of disposal can be calculated as the purchase costs of incineration equipment and drainage facilities.The profit from selling steam can be calculated by multiplying a preset sales price by the amount of steam obtained by incineration.

[0021] The environmental or safety index can be calculated by reading the corresponding value shown in Figure 7 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 required amount 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 carbon dioxide emission when the process of reaction 1 is carried out using each mixed solvent and the target components contained in the mixed solvent are recovered in various orders. 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 the environment or safety may be 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 the environment or safety. Note that the data point 201 in FIG. 10 represents the evaluation result of the order in which the extraction liquid and the raffinate liquid are recovered from methanol using a mixed solvent of methanol / water / 1-hexanol. Data point 202 represents the evaluation result of the sequence of recovery of the extract and raffinate from methanol using a mixed solvent of methanol / water / 1-butanol. Data point 203 represents the evaluation result of the sequence of recovery of the extract and raffinate from ethanol using a mixed solvent of ethanol / water / 1-butanol. Data point 204 represents the evaluation result of the sequence of recovery of the extract and raffinate from ethanol using a mixed solvent of ethanol / water / 1-hexanol. Represents.

[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] <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 an embodiment by referring to the above conditions.

[0025] The above-mentioned process simulation may be performed using an existing simulator, or may be performed as an original simulation. Although the processing according to the embodiment has been described as being performed by a single computer, the support device 1, a system in which a plurality of computers connected to each other via a network share or execute the processing according to the embodiment in parallel may be used. The tables shown in Figs. 3 and 5 to 7 are examples of databases, and the information may be properly normalized and stored separately in a plurality of tables, or may be denormalized and stored collectively in a single table.

[0026] 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.

[0027] 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.

[0028] 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 (Solid State Drives), ROMs, etc. [Explanation of symbols]

[0029] 1: Support device 11: Processor 12: Storage device 13: Input / output device 14: Communication interface

Claims

1. reading from a storage device information representing a reaction process including a flow synthesis of chemicals and recovery of a solvent used in the flow synthesis, and information on raw materials and solvents used in the 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; and 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 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.

6. 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.

7. 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 6.

8. 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 6.

9. The solvent is a mixture of compositions that dissolve in each other to form one phase at a reaction temperature during synthesis of the target product, and that form two phases at a temperature during extraction and separation that is lower than the reaction temperature, The reaction process includes recovering the solvent by separating and purifying the target component from the mixture. The order of separation and purification may be different. The evaluation index is calculated for each of the plurality of patterns. The reaction development support method according to claim 1.

10. A reaction development support system comprising one or more computers that executes the reaction development support method according to any one of claims 1 to 9.

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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