Design method of chemical separation process synthesis software

Abstract

The invention provides a design method of chemical separation process synthesis software. The method comprises the following steps: S1, collecting and sorting basic information of substances, uploading the basic information to a physical property database, and persistently storing; s2, uploading the equilibrium constant calculation method and parameters to an equilibrium constant calculation model library, and persistently storing the equilibrium constant calculation method and parameters; s3, uploading the empirical rule synthesized by the separation sequence to an empirical rule base synthesized by the separation sequence, and persistently storing the empirical rule; s4, software is started, a data query module is called, information of all substances in the mixture is input, information of all components in the mixture is queried, and a basis is provided for a calculation module; s5, calling a calculation module, calculating related data, and providing a basis for a liquid mixture separation sequence module; and S6, calling a liquid mixture separation sequence module, and outputting a separation sequence. The system comprises a physical property database of liquid substances, an equilibrium constant calculation model library, an empirical rule library for separation sequence synthesis, a software calculation module and a liquid mixture separation sequence module.

Description

Technical Field

[0001] The invention relates to the technical field of chemical mixture separation, in particular to a design method for chemical separation process synthesis software. Background Art

[0002] Chemical production processes usually involve separation operations of multi-component liquid mixtures; the main purpose of these separation processes is to select the most reasonable separation method and determine the optimal separation sequence to reduce various costs in the separation process, thereby improving production efficiency and economic benefits; for the separation operation of liquid mixtures, the current practice is usually to manually check the properties of each component in the mixture and determine the separation order based on empirical rules; however, for liquid mixtures with many components and complex composition, the manual analysis process often faces many challenges; manual review of data and experience often requires a lot of time and energy, and the results may be affected by the analyst's subjective judgment, resulting in the selected separation order being less than ideal; this not only prolongs the cycle of the separation process, but may also increase production costs and reduce overall economic benefits.

[0003] Therefore, there is an urgent need to introduce more efficient and systematic methods to optimize the separation process. In recent years, with the application of computer software in various industries, more and more software is used in the process of chemical production. The combination of chemical production and computer software has brought new opportunities to the industry, which not only promoted the innovation of production processes, but also won advantages for enterprises in the fierce market competition. This trend will continue to push the chemical industry towards intelligence, automation and sustainable development. Summary of the invention

[0004] The technical problem to be solved by the present invention is to provide a design method for chemical separation process synthesis software, which has a liquid material property database, an equilibrium constant calculation model library, a separation sequence synthesis experience rule library, a software calculation module and a liquid mixture sequence separation module.

[0005] The technical solution adopted by the present invention to solve the technical problem is:

[0006] A method for designing chemical separation process synthesis software comprises the following steps:

[0007] S1. Collect and organize basic information of substances and upload it to the physical property database for persistent storage;

[0008] S2. Upload the equilibrium constant calculation method and parameters to the equilibrium constant calculation model library and store them persistently;

[0009] S3, uploading the experience rules of separation sequence synthesis to the experience rule library of separation sequence and storing them persistently;

[0010] S4, start the software, call the data query module, input the information of each substance in the mixture, query the information of each component in the mixture, and provide a basis for the calculation module;

[0011] S5, calling the calculation module to calculate relevant data to provide a basis for the liquid mixture separation sequence module;

[0012] S6. Call the liquid mixture separation sequence module and output the separation sequence.

[0013] In step S1, the basic information of the substance is collected and uploaded to the physical property database, including the following steps:

[0014] S1.1. Arrange the Chinese name, English name, molecular formula, CAS registration number, safety description, hazard description and component properties of commonly used and common liquid substances in industry to obtain liquid substance information;

[0015] The basic information includes Chinese name, English name, molecular formula, CAS registration number, safety description, hazard description and component properties;

[0016] S1.2. Enter the sorted liquid substance information into the physical property database.

[0017] In step S2, uploading the equilibrium constant calculation method and parameters to the equilibrium constant calculation model library includes the following steps:

[0018] S2.1. Upload the activity coefficient method in the equilibrium constant calculation method, including the NRTL activity coefficient model. The NRTL activity coefficient model is generated by using the Python language to realize the software call function interface, and each model is numbered;

[0019] S2.2. Upload the state equation method in the equilibrium constant calculation method, including the PR method, wherein the PR method uses the Python language to realize the generation of the software call function interface and number each model;

[0020] In step S3, uploading the empirical rules for separating sequence synthesis to the empirical rule library for separating sequences comprises the following steps:

[0021] S3.1. Upload the component rule S in the empirical rule for separation sequence synthesis;

[0022] S3.2, upload the separation requirement rule R in the separation sequence synthesis experience rule;

[0023] S3.3, upload volatility rule V in the empirical rule of separation sequence synthesis;

[0024] S3.4, upload the composition rule C in the empirical rules for separation sequence synthesis;

[0025] S3.5, ordered heuristic rule T in the empirical rule for uploading separation sequence synthesis;

[0026] S3.6. Number the empirical rules for separation sequence synthesis and generate a software calling interface using the Python language.

[0027] In step S4, the starting software includes the following steps:

[0028] S4.1. Enter the Chinese name, English name or CAS registration number of each component in the mixture into the software system and identify each component in the mixture;

[0029] S4.2. The composition of each component in the input mixture;

[0030] S4.3. Separation requirements and conditions for each component in the input mixture;

[0031] S4.4. Select a component (optionally a heavy key component to be separated) as the reference component j;

[0032] S4.5. Select a model for calculating equilibrium constants;

[0033] S4.6. Empirical rules for selecting isolated sequence synthesis;

[0034] S4.7. The system outputs a recommended mixture separation sequence.

[0035] In step S5, the calculation module includes calculating the relative volatility α of each component in the mixture to the reference component i,j , the formula is as follows:

[0036]

[0037] In formula (1), i is each component in the mixture; j is the reference component; K i is the equilibrium constant of component i; K j is the equilibrium constant of reference component j;

[0038] The software is based on the relative volatility α i,j Arrange the components of the mixture from largest to smallest.

[0039] In step S6, one or more empirical rules may be selected; when multiple separation rules are selected, the software will execute them in the order selected by the user.

[0040] The beneficial effects of the present invention are:

[0041] 1. It has a database of liquid material properties, a library of equilibrium constant calculation models, a library of separation sequence synthesis empirical rules, a software calculation module, and a liquid mixture separation sequence module. Through the use of this software, the physicochemical properties of each component in the mixture can be quickly obtained, and a systematic synthesis can be performed according to the specified separation sequence synthesis method to quickly obtain a better separation sequence. The use of software analysis can replace traditional manual analysis, saving human resources, energy consumption, time and economic costs, and has strong reliability. BRIEF DESCRIPTION OF THE DRAWINGS

[0042] Figure 1 This is a schematic diagram of the software's composition architecture;

[0043] Figure 2 This is an example diagram of the software's operating process;

[0044] Figure 3 This is a schematic diagram of the distillation tower sequence output by the software. DETAILED DESCRIPTION

[0045] The present invention is further described below in conjunction with the accompanying drawings and embodiments.

[0046] Example

[0047] like Figures 1 to 2 As shown, a design method for chemical separation process synthesis software includes the following steps:

[0048] S1. Collect and organize basic information of substances and upload it to the physical property database for persistent storage;

[0049] S2. Upload the equilibrium constant calculation method and parameters to the equilibrium constant calculation model library and store them persistently;

[0050] S3, uploading the experience rules of separation sequence synthesis to the experience rule library of separation sequence and storing them persistently;

[0051] S4, start the software, input the information of each substance in the mixture, call the data query module, query the information of each component in the mixture, and input other information to provide a basis for the calculation module;

[0052] S5, calling the calculation module to calculate relevant data to provide a basis for the liquid mixture separation sequence module;

[0053] S6. Call the liquid mixture separation rule module to output a better separation sequence.

[0054] In step S1, the basic information of the substance is collected and uploaded to the physical property database, including the following steps:

[0055] S1.1. Arrange the Chinese name, English name, molecular formula, CAS registration number, safety description, hazard description and component properties of commonly used and common liquid substances in industry to obtain liquid substance information;

[0056] The basic information includes Chinese name, English name, molecular formula, CAS registration number, safety description, hazard description and component properties;

[0057] S1.2. Enter the sorted liquid material information into the physical property database (as shown in Table 1) to achieve persistent storage, facilitate subsequent personnel query and support subsequent operation of the software.

[0058] Table 1 is a database table for entering liquid material information

[0059]

[0060] In step S2, uploading the equilibrium constant calculation method and parameters to the equilibrium constant calculation model library includes the following steps:

[0061] S2.1. Upload the activity coefficient method in the equilibrium constant calculation method, including NRTL, UNIFAC, UNIQUAC, Wilson and other activity coefficient models. The NRTL activity coefficient model is generated by using the python language to realize the generation of the software call function interface, and the model is numbered (as shown in Table 2) to facilitate the subsequent software call calculation;

[0062] Table 2 is the numbering table of activity coefficient method models and function interfaces

[0063]

[0064] S2.2. Upload the state equation method in the equilibrium constant calculation method, including PR, RK, SRK, BWRS and other methods. The PR method uses Python language to generate the software call function interface and number the model (as shown in Table 3) to facilitate the subsequent software call calculation; Table 3 is the numbering table of the state equation method model and function interface

[0065]

[0066] In step S3, uploading the empirical rules for separating sequence synthesis to the empirical rule library for separating sequences comprises the following steps:

[0067] S3.1. Upload the component rule S in the empirical rule of separation sequence synthesis. The component rule S is as follows:

[0068] First, separate the corrosive, toxic, and easily deteriorating components. Special components that include T-toxic substances, T+-extremely toxic substances, and C-corrosive substances in the material hazard and safety description should be separated first;

[0069] S3.2. Upload the separation requirement rule R in the empirical rule of separation sequence synthesis. The separation requirement rule is as follows:

[0070] R-1: Components with high separation requirements at the end: High separation requirements refer to high recovery rate or high purity requirements; according to the separation requirements, they are arranged according to the recovery rate or purity. If the recovery rate or purity of a component after separation is greater than that of other components, it means that the separation requirement of this component is the highest, and this component will be separated last;

[0071] R-2: Calculate and compare the relative volatility between two adjacent components; if the relative volatility between two adjacent components is the smallest, it means that the two components are the most difficult to separate, so the two components will be separated last.

[0072] S3.3, upload the volatility rule V in the separation sequence synthesis experience rule, the volatility rule V is to give priority to separating the component with the largest volatility, that is, the component that is easiest to separate;

[0073] S3.4, upload the composition rule C in the empirical rule of separation sequence synthesis, the composition rule C is as follows;

[0074] C-1: Separate the component with the highest content first: Compare the content of each component in the mixture. If the content of a component is the highest, separate that component first.

[0075] C-2: Equimolar splitting is most favorable, that is, it is hoped that the discharge amount of the tower top and the tower bottom is a 1:1 mixture;

[0076] S3.5, upload ordered trial rule T: Trial according to the rule of S>R-1>R-2>V>C-1>C-2. When applying, use the previous rule first, and then use it in sequence. Only when the previous rule is not applicable, consider using the next rule. The previous rule takes precedence over the next one, and the next rule is subject to the previous rule.

[0077] S3.6. Number the empirical rules for separation sequence synthesis (as shown in Table 4), and generate a software calling interface using the Python language.

[0078] Table 4 is a table of the numbering of empirical rules and function interfaces for separation sequence synthesis

[0079]

[0080] In step S4, the starting software includes the following steps:

[0081] S4.1. Enter the Chinese name, English name or CAS registration number of each substance in the mixture in the software system, and determine each component in the mixture. The system can give other corresponding information. The mixture is a mixture of multiple alcohols, and its components are ethanol, isopropanol, n-propanol, isobutanol, and n-butanol. Set the id of each component to E, iP, nP, iB, and nB in turn. As the identifier of each component in the mixture, it can be marked according to the user's habits. It has no practical significance, but it is convenient for the program to call and the user to view. As shown in Table 5.

[0082] Table 5 is the input information table of mixed alcohol

[0083] Component id Component Chinese name Component English name Molecular formula CAS Number E Ethanol Ethanol <![CDATA[C 2 H 6 O]]> 64-17-5 iP Isopropyl alcohol Isopropyl-alcohol <![CDATA[C 3 H 8 O]]> 67-63-0 nP n-Propanol 1-propanol <![CDATA[C 3 H 8 O]]> 71-23-8 iB Isobutanol isobutanol <![CDATA[C 4 H 10 O]]> 78-83-1 nB n-Butanol 1-Butanol <![CDATA[C 4 H 10 O]]> 71-36-3

[0084] S4.2. Enter the composition of each component in the mixture. You can choose to enter the mole fraction, mass fraction or volume fraction. Here, select the mole fraction of the raw material, as shown in Table 6.

[0085] Table 6 is the input information table of mixed alcohol

[0086] Component id composition E 25 iP 15 nP 35 iB 10 nB 15

[0087] S4.3, separation requirements and separation conditions (recovery rate, purity, temperature T and pressure P) of each component in the input mixture, requiring the purity of each alcohol to be 98%;

[0088] S4.4. Select a component (optionally a heavy key component to be separated) as the reference component j, and select n-propanol (nP) as the reference component j;

[0089] S4.5. Calculate the equilibrium constant K by using the equilibrium constant calculation model MXN, where MXN is the model number in Table 2 and Table 3. In this implementation case, the RK model numbered M-2-2 is selected as the calculation method of the equilibrium constant K;

[0090] S4.6. Select the empirical rule SR-N for separation sequence synthesis, where SR-N is the number in Table 4; in this implementation case, select the SR-7 empirical rule and call the corresponding function interface SepRulesClass.TFun.

[0091] In step S5, the equilibrium constant calculation method M-2-2 selected in step S4.5 is used, and the corresponding function interface StateMethodClass.RkFun is called to calculate the equilibrium constant K of each component i in the mixture. i .

[0092] The calculation module includes calculating the relative volatility of each component in the mixture to the reference component i,j, the formula is as follows:

[0093]

[0094] (a), i is the component in the mixture; j is the reference component under separation conditions; K i is the equilibrium constant of component i; K j is the equilibrium constant of reference component j, and the calculation results are shown in Table VII;

[0095] Table 7 shows the relative volatility of each component of the mixed alcohol

[0096]

[0097] Sort the components of the mixture by volatility ɑ from largest to smallest;

[0098] To calculate the relative volatility of adjacent components, refer to formula (1).

[0099] In step S6, the calling liquid mixture separation sequence module selects the empirical rule SR-7 for separation sequence synthesis according to step S4.6, and the volatility ɑ calculated in step S5, and calls the function interface of the corresponding separation sequence synthesis empirical rule to obtain the separation sequence, as follows;

[0100] According to the relative volatility calculated in step S5 and the relative volatility of adjacent components, it can be seen that the separation of ethanol (E) and isopropanol (iP) is the most difficult. According to the empirical rule R-1, the corresponding function interface SepRulesClass.S1Fun is called to separate these two components; according to the empirical rule V, the function interface SepRulesClass.Vfun is called to separate isopropanol (iP) and n-propanol (nP); according to the empirical rules C-1 and C-2, the function interfaces SepRulesClass.C1Fun and SepRulesClass.C2Fun are called to separate n-propanol (nP) and isobutanol (iB). Determine the distillation tower sequence as shown in the attached figure. Figure 3 As shown, ethanol (E) and isopropanol (iP) are separated in tower II, tower I is determined to be a cutting tower for isopropanol (iP) and n-propanol (nP), and tower III is determined to be used to separate n-propanol (nP) and isobutanol (iB).

[0101] The output is outputted in descending order of relative volatility, and a diagram of a recommended optimal separation sequence is outputted. The output arrangement is shown in Table 6, and the diagram of the output separation sequence is shown in the attached Figure 3 shown.

[0102] It has a database of liquid material properties, a library of equilibrium constant calculation models, a library of separation sequence synthesis experience rules, a software calculation module, and a liquid mixture separation sequence module. By using this software, the physicochemical properties of each component in the mixture can be quickly acquired, and a systematic synthesis can be performed according to the specified separation sequence synthesis method to quickly obtain a better separation sequence. The use of software analysis can replace traditional manual analysis, saving human resources, energy consumption, time and economic costs, and has strong reliability.

[0103] The separation of multi-component mixtures is achieved by using system software synthesized from chemical separation processes. Through software analysis, the physical and chemical properties of each component in the mixture can be quickly obtained, and synthesis can be performed according to the specified separation sequence synthesis method to quickly obtain a better separation sequence. The use of computer software analysis replaces traditional manual analysis, saving human resources, energy consumption, time and economic costs, and has strong reliability.

[0104] The above description is only a preferred embodiment of the present invention and is not intended to limit the present invention. For those skilled in the art, the present invention may have various changes and variations. Any modifications, equivalent substitutions, improvements, etc. made within the spirit and principles of the present invention should be included in the protection scope of the present invention.

Claims

1. A method for designing chemical separation process synthesis software, characterized by: The steps include: S1. Collect and organize basic information of substances and upload it to the physical property database for persistent storage; S2. Upload the equilibrium constant calculation method and parameters to the equilibrium constant calculation model library and store them persistently; S3, uploading the experience rules of separation sequence synthesis to the experience rule library of separation sequence and storing them persistently; S4, start the software, call the data query module, input the information of each substance in the mixture, query the information of each component in the mixture, and provide a basis for the calculation module; S5, calling the calculation module to calculate relevant data to provide a basis for the liquid mixture separation sequence module; S6. Call the liquid mixture separation sequence module and output the separation sequence.

2. The method for designing chemical separation process synthesis software according to claim 1, characterized in that: In step S1, the basic information of the substance is collected and uploaded to the physical property database, including the following steps: S1.

1. Arrange the Chinese name, English name, molecular formula, CAS registration number, safety description, hazard description and component properties of the liquid substance to obtain the liquid substance information; The basic information includes Chinese name, English name, molecular formula, CAS registration number, safety description, hazard description and component properties; S1.

2. Enter the sorted liquid substance information into the physical property database.

3. The method for designing chemical separation process synthesis software according to claim 1, characterized in that: In step S2, uploading the equilibrium constant calculation method and parameters to the equilibrium constant calculation model library includes the following steps: S2.

1. Upload the activity coefficient method in the equilibrium constant calculation method, including the NRTL activity coefficient model. The NRTL activity coefficient model is generated by using the Python language to realize the software call function interface, and each model is numbered; S2.

2. Upload the state equation method in the equilibrium constant calculation method, including the PR method. The PR method uses the Python language to generate a software call function interface and number each model.

4. The method for designing chemical separation process synthesis software according to claim 1, characterized in that: In step S3, uploading the empirical rules for separating sequence synthesis to the empirical rule library for separating sequences comprises the following steps: S3.

1. Upload the component rule S in the empirical rule for separation sequence synthesis; S3.2, upload the separation requirement rule R in the separation sequence synthesis experience rule; S3.3, upload volatility rule V in the empirical rule of separation sequence synthesis; S3.4, upload the composition rule C in the empirical rules for separation sequence synthesis; S3.5, ordered heuristic rule T in the empirical rule for uploading separation sequence synthesis; S3.

6. Number the empirical rules for separation sequence synthesis and generate a software calling interface using the Python language.

5. The method for designing chemical separation process synthesis software according to claim 1, characterized in that: In step S4, the starting software includes the following steps: S4.

1. Enter the Chinese name, English name or CAS registration number of each component in the mixture into the software system and identify each component in the mixture; S4.

2. Composition of each component in the input mixture; S4.

3. Separation requirements and conditions for each component in the input mixture; S4.

4. Select a component as the reference component j; S4.

5. Select a model for calculating equilibrium constants; S4.

6. Empirical rules for selecting isolated sequence synthesis; S4.

7. The system outputs a recommended mixture separation sequence.

6. The method for designing chemical separation process synthesis software according to claim 1, characterized in that: In step S5, the calculation module includes calculating the relative volatility α of each component in the mixture to the reference component i,j , the formula is as follows: In formula (1), i is each component in the mixture; j is the reference component; K i is the equilibrium constant of component i; K j is the equilibrium constant of reference component j; The software is based on the relative volatility α i,j Arrange the components of the mixture from largest to smallest.

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