Extractant screening methods, systems, and electronic devices based on elements and chemical bonds

Abstract

This invention discloses a method, system, and electronic device for screening extractants based on elements and chemical bonds, belonging to the field of extractant screening technology. The method includes screening a library of original functional groups determined by an element and chemical bond contribution method to obtain a pre-selected functional group set; automatically combining the functional groups in the pre-selected functional group set according to preset rules to generate molecules; predicting the properties of the generated molecules using an extractant property prediction model; when the properties of the generated molecules meet the target properties of the extractant, the generated molecule is identified as an extractant molecule; otherwise, the process returns to the step of "automatically combining the functional groups in the pre-selected functional group set according to preset rules to generate molecules"; evaluating the comprehensive performance of the identified extractants using a fuzzy comprehensive evaluation method, and ranking the identified extractants according to their comprehensive performance to obtain the optimal extractant. This invention has the advantages of fewer functional groups, simple molecule synthesis, high prediction accuracy, and wide applicability.

Description

Technical Field

[0001] This invention relates to the field of extractant screening technology, and in particular to an extractant screening method, system and electronic device based on elements and chemical bonds. Background Technology

[0002] In the petrochemical industry, it is common to encounter systems where the relative volatility of the components to be separated is close to 1 or where azeotropes are formed. Separating such systems is challenging, and extractive distillation and liquid-liquid extraction are frequently used and effective methods. The selection of the extractant is crucial for extraction process research. With the increasing clean and efficient utilization of petroleum energy, selecting suitable extractants to optimize separation processes plays an increasingly important role in the purification of chemical raw materials, product refining, and waste treatment.

[0003] In today's world of constantly evolving chemical reactions and emerging new molecular structures, experimental methods are time-consuming and costly, and property-constrained methods are limited by fixed rules, only able to define a general range of extractants. It's impossible to comprehensively measure data under different conditions for the same system or screen all molecules. Therefore, methods using computer-aided molecular design (CAMD) based on thermodynamic models to comprehensively and systematically search for extractants that meet specific conditions are gaining increasing attention from researchers.

[0004] Currently, CAMD design for extractants mainly focuses on three aspects: designing group connection rules based on the UNIFAC method (UNIFAC is a method for estimating activity coefficients based on group contribution), using optimization algorithms for molecular synthesis, and predicting molecular properties using UNIFAC or quantum mechanical software (such as the COSMO model). However, the UNIFAC method involves numerous group divisions, leading to a complex molecular formation process and incomplete inter-group interaction parameters, resulting in a narrow prediction range. While CAMD design for extractants using quantum mechanical prediction models (such as COSMO and MS) significantly improves screening efficiency, it places high computational demands on the platform and incurs high usage and maintenance costs. Summary of the Invention

[0005] The purpose of this invention is to provide an extractant screening method, system, and electronic device based on elements and chemical bonds, which has the advantages of fewer functional groups, simple molecular synthesis, high prediction accuracy, and wide applicability.

[0006] To achieve the above objectives, the present invention provides the following solution:

[0007] In a first aspect, the present invention provides an extractant screening method based on elements and chemical bonds, comprising:

[0008] The original group library determined based on the contribution method of elements and chemical bonds is screened to obtain a pre-selected group set;

[0009] According to the set rules, the groups in the pre-selected group set are automatically combined to generate molecules;

[0010] The properties of the generated molecules are predicted using an extractant property prediction model.

[0011] When the properties of the generated molecule meet the target properties of the extractant, the generated molecule is identified as an extractant molecule. When the properties of the generated molecule do not meet the target properties of the extractant, the process returns to the step of "automatically combining the groups in the pre-selected group set according to the set rules to generate molecules".

[0012] The comprehensive performance of the selected extractants is evaluated using the fuzzy comprehensive evaluation method. The extractants are then ranked according to their comprehensive performance to obtain the optimal extractant.

[0013] Optionally, the original group library determined based on the contribution method of elemental and chemical bond groups is screened to obtain a pre-selected group set, specifically including:

[0014] Silicon-related and halogen-related groups in the original group library determined by the contribution method of elements and chemical bonds are deleted to obtain a pre-selected group set.

[0015] Optionally, according to set rules, groups in the pre-selected group set are automatically combined into molecules, specifically including:

[0016] The molecular structure rules are expressed by structural feasibility criteria, chemical feasibility criteria and real number encoding, and groups in the pre-selected group set are automatically combined into molecules.

[0017] Optionally, the properties included in the extractant property prediction model are: saturated vapor pressure, boiling point, melting point, heat capacity, enthalpy of vaporization, and activity coefficient at infinite dilution.

[0018] Optionally, when the properties of the generated molecules satisfy the target properties of the extractant, the generated molecules are identified as extractant molecules, specifically including:

[0019] When the properties of the generated molecules meet the design objectives of the physical properties of the extractant for extractive distillation, the generated molecules are identified as extractant molecules for extractive distillation.

[0020] When the properties of the generated molecules meet the design objectives of the physical properties of the liquid-liquid extraction extractant, the generated molecules are identified as liquid-liquid extraction extractant molecules.

[0021] The physical property design objectives for extractive distillation extractants include minimum relative volatility, minimum solubility, maximum melting point, boiling point, and molar mass; the physical property design objectives for liquid-liquid extraction extractants include minimum selectivity, minimum partition coefficient, maximum solvent loss, maximum melting point, boiling point, and molar mass.

[0022] Optionally, the comprehensive performance of the determined extractant is evaluated using a fuzzy comprehensive evaluation method, and the determined extractants are ranked according to their comprehensive performance to obtain the optimal extractant. Specifically, this includes:

[0023] The comprehensive performance of the selected extractants was evaluated using fuzzy comprehensive evaluation method and analytic hierarchy process, and the comprehensive evaluation value of each extractant was obtained.

[0024] Based on the comprehensive evaluation value of the extractants, the selected extractants are ranked according to their merits to obtain the optimal extractant.

[0025] Secondly, the present invention provides an extractant screening system based on elements and chemical bonds, comprising:

[0026] The preselected group set determination module is used to screen the original group library determined based on the contribution method of elemental and chemical bond groups to obtain the preselected group set;

[0027] The molecule generation module is used to automatically combine groups from a pre-selected group set to generate molecules according to set rules.

[0028] The molecular property prediction module is used to predict the properties of the generated molecules using an extractant property prediction model.

[0029] The extractant molecule determination module is used to identify the generated molecule as an extractant molecule when the properties of the generated molecule meet the target properties of the extractant, and to return to the molecule generation module when the properties of the generated molecule do not meet the target properties of the extractant.

[0030] The extractant screening module is used to evaluate the comprehensive performance of the determined extractants according to the fuzzy comprehensive evaluation method, and to rank the determined extractants according to their comprehensive performance to obtain the optimal extractant.

[0031] Thirdly, the present invention provides an electronic device including a memory and a processor, the memory being used to store a computer program, and the processor running the computer program to cause the electronic device to perform the buoy surge wave height observation data error assessment method according to the first aspect.

[0032] According to specific embodiments provided by the present invention, the present invention discloses the following technical effects:

[0033] This invention replaces the traditional UNIFAC group contribution method in CAMD with an element and chemical bond group contribution method. Compared with the UNIFAC method, which often involves hundreds of groups after pre-selection, this method effectively reduces the complexity of molecule generation, avoids the "combinatorial explosion" problem during molecule generation, and simplifies the molecule design process. The properties of the generated molecules are predicted using an extractant property prediction model, improving prediction accuracy. Furthermore, this method reduces the cost of extractant experimental development and selection, decreases research workload, and has broad applicability. It enables faster, more accurate, and more comprehensive design of suitable extractants for specific difficult-to-separate systems. Attached Figure Description

[0034] To more clearly illustrate the technical solutions in the embodiments of the present invention or the prior art, the drawings used in the embodiments will be briefly introduced below. Obviously, the drawings described below are only some embodiments of the present invention. For those skilled in the art, other drawings can be obtained based on these drawings without creative effort.

[0035] Figure 1 A schematic flowchart of the extractant screening method based on elements and chemical bonds provided in an embodiment of the present invention;

[0036] Figure 2 A flowchart illustrating the overall process of the extractant screening method based on elements and chemical bonds provided in this embodiment of the invention;

[0037] Figure 3 The molecular structure diagram of malondiamide provided in the embodiments of the present invention;

[0038] Figure 4 The structural block diagram of the extractant screening system based on elements and chemical bonds provided in the embodiments of the present invention is shown. Detailed Implementation

[0039] The technical solutions of the embodiments of the present invention will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only some embodiments of the present invention, and not all embodiments. Based on the embodiments of the present invention, all other embodiments obtained by those skilled in the art without creative effort are within the scope of protection of the present invention.

[0040] To make the above-mentioned objects, features and advantages of the present invention more apparent and understandable, the present invention will be further described in detail below with reference to the accompanying drawings and specific embodiments.

[0041] Example 1

[0042] This embodiment provides an extractant screening method based on elements and chemical bonds, which can automatically determine the effective separation method by calculating the relative volatility of the components to be separated. Furthermore, for difficult-to-separate systems, this method provides extractant molecule design functions for extractive distillation and liquid-liquid extraction, allowing users to provide initial molecular design values, edit the types of molecules to be generated, and define the physical properties and weighting coefficients of the extractant.

[0043] The specific process of the extractant screening method based on elements and chemical bonds provided in this embodiment is as follows: For the system to be separated, a group splitting method based on elements and chemical bonds is adopted, which helps to solve the "combinatorial explosion" problem in the molecular design process and simplifies the molecular design process; a pre-selected group set based on elements and chemical bonds is obtained according to the solvent properties, and these groups based on elements and chemical bonds are automatically combined into molecules according to certain combination rules; the properties of the designed molecules are predicted using an extractant property prediction model, and the designed molecules are screened according to the set target values ​​of the extractant properties, and the molecular structures that meet the target properties are automatically output; otherwise, the previous step is returned, and the elements and chemical bond groups are automatically combined into molecules again according to certain combination rules. In addition, this embodiment also includes: the performance evaluation of extractants needs to comprehensively measure multiple indicators, so the fuzzy comprehensive evaluation method is used to define its membership function, and the Analytic Hierarchy Process (AHP) is used to objectively and reasonably allocate the weights of multiple indicators.

[0044] like Figure 1 and Figure 2 As shown in the figure, this embodiment provides an extractant screening method based on elements and chemical bonds, which includes the following steps.

[0045] Step 101: Screen the original group library determined based on the contribution method of elements and chemical bonds to obtain a pre-selected group set.

[0046] This embodiment uses the element-bond group contribution method (i.e., the element-bond group splitting method) instead of the traditional UNIFAC group contribution method in CAMD. The element-bond group contribution method has 43 groups. To reduce molecular toxicity and corrosiveness, halogen-related groups (F, Cl, Br, I) were artificially removed from the original 43 groups. Furthermore, because silicon-containing substances are rarely used as extractive distillation / liquid-liquid extraction solvents, silicon-containing (Si)-related groups were removed based on the principle of "like dissolves like." This resulted in 22 groups, constructing a pre-selected group set. Therefore, the pre-selected group set was used for the next step. The pre-selected element-bond groups and their corresponding numbers are shown in Table 1.

[0047] Table 1. Pre-selected group set based on elements and chemical bonds

[0048]

[0049] Step 102: According to the set rules, the groups in the pre-selected group set are automatically combined to generate molecules.

[0050] This embodiment uses the group combinations listed in Table 1 to generate molecules. However, certain rules need to be met during the molecule generation process, specifically: first, in order to ensure that the molecule can exist stably, the molecule must meet the structural feasibility criterion and the chemical feasibility criterion; second, it is necessary to formulate appropriate group connection rules based on element and chemical bond methods so that the molecular structure can be expressed in real number encoding form using 22 pre-selected groups.

[0051] This embodiment stipulates that molecules formed by linking the groups listed in Table 1 must meet the molecular structure feasibility criterion, that is, the valence of the molecule must be 0, as expressed below:

[0052]

[0053] Where, n i It is the number of element i contained in the compound (i.e., the molecule mentioned above), v i It is the valence of element i.

[0054] Meanwhile, the molecule must also meet the criteria of chemical feasibility, possess a certain degree of chemical stability, and be resistant to decomposition. Therefore, it is stipulated that when synthesizing molecules, only chain compounds and cyclic compounds are generated, and the following rules must be followed: ① Chain compounds: For chain compound molecules, the molecule must contain both C and H elements, with no more than three other types of elements, a total number of groups not exceeding 70, and a molecular molar mass not exceeding 200. Chain compounds are formed by the interconnection of these groups. ② Cyclic compounds: To ensure molecular stability, cyclic compound molecules are only considered for the formation of single-ring five-membered and six-membered rings, with no more than two substitution positions on the ring. Additionally, the molecule must contain both C and H elements, with a total of no more than four types of elements, no more than 12 types of groups, a total number of groups not exceeding 40, and a molecular molar mass less than 200.

[0055] Furthermore, a real-number encoding method is chosen to represent the molecular structure. When using real-number encoding, the molecule is first decomposed according to the contribution of elements and chemical bonding groups, and then the structural information of the molecule is represented as a two-row matrix. The types of groups constituting the molecule are encoded as real numbers and listed sequentially in the first row, and the corresponding number of groups is listed sequentially in the second row.

[0056] Taking the contribution of functional groups based on elements and chemical bonds as an example, the structure of malondiamide molecule (C3H6N2O2, CAS number 108-13-4) is as follows: Figure 3As shown, the groups C, H, N, O, CC, CN, C=O, CH, and NH are coded 1, 2, 4, 3, 6, 14, 9, 11, and 16 in the group table, with numbers of 3, 6, 2, 2, 2, 2, 2, 2, 4 respectively. Therefore, the structure of malondiamide in molecular design can be represented by formula (2):

[0057]

[0058] In molecular design, the state generation function based on real-number coding involves two operations: group introduction and repair. Specifically: ① Group Introduction. Before performing the group introduction operation, it is stipulated that when a chemical bond breaks, the interaction force between the two atoms is assumed to completely disappear. Adding a new group at the bond break site is conditional on not reducing the number of free bonds on the unbroken side of the two atoms; that is, it is not allowed to change the original group connection state on the other side of the two atoms. ② Hydrogenation Repair. The repair operation refers to rapidly restoring the molecule from an unstable state to a structurally stable state by increasing group perturbation. Since the number of free bonds in the newly added group may be less than the number of free bonds generated by the two atoms after the breakage, the excess free bonds need to be repaired in a timely manner to meet the structural feasibility and chemical feasibility criteria. Therefore, if there are still unconnected free bonds after the addition operation, the hydrogenation repair operation is used here. Detailed group connection rules are shown in Table 2.

[0059] Table 2. Description of Group Introduction and Molecular Repair Procedures

[0060]

[0061]

[0062] Note: The numbers outside the parentheses represent the number of groups, and the numbers inside the parentheses represent the group numbers.

[0063] Step 103: Use the extractant property prediction model to predict the properties of the generated molecules.

[0064] We collected reliable thermodynamic property prediction methods from the literature, established a property prediction model for the extractant, and predicted the properties of all newly generated molecular structures.

[0065] This embodiment identifies the following indices affecting the separation performance of extractants in extractive distillation: solubility, relative volatility, enthalpy of vaporization, heat capacity, molar mass, boiling point, and melting point. For liquid-liquid extraction, the indices affecting the separation performance are partition coefficient, selectivity, solvent loss, molar mass, boiling point, and melting point. Analysis of these indices categorizes them into properties of pure substances and properties of mixtures. Since solubility, relative volatility, partition coefficient, selectivity, and solvent loss are all related to the activity coefficient at infinite dilution, the extractant property prediction model established in this embodiment includes the following properties: saturated vapor pressure, boiling point, melting point, heat capacity, enthalpy of vaporization, and activity coefficient at infinite dilution. The prediction of saturated vapor pressure of pure substances employs the corresponding state method; the prediction of boiling point uses the thermodynamic model for estimating the normal boiling point of organic compounds based on elemental and chemical bond group contributions proposed by Xia Li in 2007; the prediction of melting point uses the third-order group contribution method (MG) proposed by Gani in 2001; and the prediction of heat capacity uses the novel independent temperature model (NNTM) and temperature-dependent model (NTM) for estimating the heat capacity of organic compounds in the liquid state based on elemental and chemical bond group contributions proposed by Xia Li et al. in 2022. The prediction of the activity coefficient of the mixture at infinite dilution uses the activity coefficient model based on elemental and chemical bond (UNICAC) proposed by Xia Li in 2016. The prediction of enthalpy of vaporization uses the enthalpy of vaporization prediction model for the normal boiling point of organic compounds based on elemental and chemical bond contributions proposed by Pan Yule in 2022.

[0066] When using the extractant property prediction model to predict molecular properties, since the prediction methods for each property all use the group contribution method, the prediction process of the model can be uniformly summarized as follows:

[0067] (1) Input data: Completed molecular structure, equations in the model and contribution values ​​of each group; (2) Processing data: Decompose the molecule into groups, obtain the type and number of groups corresponding to each molecule, and then substitute the type, number and corresponding contribution value of the groups into the equation to solve; (3) Output data: Output the predicted value of a certain property calculated according to the equation.

[0068] Step 104: When the properties of the generated molecule meet the target properties of the extractant, the generated molecule is identified as the extractant molecule. When the properties of the generated molecule do not meet the target properties of the extractant, return to the step of "automatically combine the groups in the pre-selected group set according to the set rules to generate the molecule", that is, return to step 102.

[0069] The target properties of the extractant refer to the design (constraint) conditions set for the numerical values ​​of some influencing indicators. Since different molecular structures result in different thermodynamic properties, the purpose of setting target properties for the extractant is to screen out a subset of molecules that meet the requirements from the large number of generated molecules. Specific requirements can be expressed as the extractant property design targets listed in Tables 3 and 4. If, after property prediction, multiple properties of the newly generated molecules meet the design targets listed in Table 3 or 4, then the next step is performed; otherwise, the process returns to regenerating the molecular structure.

[0070] However, for different systems to be separated, the target properties of the extractant can be analyzed on a case-by-case basis, and the physical property design targets of the extractant in Tables 3 and 4 can be fine-tuned.

[0071] Specifically, when the properties of the generated molecule meet the design objectives of the physical properties of the extractant for extractive distillation, the generated molecule is identified as an extractant molecule for extractive distillation.

[0072] When the properties of the generated molecule meet the design objectives of the physical properties of the liquid-liquid extraction extractant, the generated molecule is identified as a liquid-liquid extraction extractant molecule.

[0073] Table 3. Physical property design objectives of extractants for extractive distillation

[0074]

[0075] Table 4. Physical property design objectives of liquid-liquid extraction extractants.

[0076]

[0077]

[0078] Note: T max,AB The highest boiling point of pure substances A and B in the binary system to be separated is indicated by K (kJ); T (kJ) b Boiling point refers to the boiling point of a pure substance, measured in K; MW refers to the molar mass of a molecule, measured in g / mol.

[0079] Step 105: Evaluate the comprehensive performance of the determined extractants according to the fuzzy comprehensive evaluation method, and rank the determined extractants according to their comprehensive performance to obtain the optimal extractant.

[0080] Furthermore, this step specifically includes: firstly, using fuzzy comprehensive evaluation method and hierarchical analysis method to evaluate the comprehensive performance of the determined extractants and obtain the comprehensive evaluation value of each extractant; secondly, based on the comprehensive evaluation value of the extractants, ranking the determined extractants according to their merits to obtain the optimal extractant.

[0081] Fuzzy comprehensive evaluation and analytic hierarchy process (AHP) were used for the comprehensive evaluation of extractant performance. The membership functions of extractive distillation extractants and liquid-liquid extraction extractants were derived from literature, and the weights were calculated using the analytic hierarchy process. The analytic hierarchy process is shown below:

[0082] Step 1: Determine the scale and construct an n-order judgment matrix A (n is the number of influencing indicators); this step is the source of the original data (judgment matrix), and combined with expert scores, the final judgment matrix table is obtained.

[0083] Step 2: Weight Calculation; This step involves calculating the weights of each indicator, which is equivalent to solving for the eigenvectors of the judgment matrix. First, calculate the geometric mean w of each indicator. i See formula (3), where a i,j To determine the data in the i-th row and j-th column of the matrix, normalization is performed to obtain the weight W of each indicator. i See formula (4). Consistency test index CI, maximum eigenvalue λ max The calculation process is shown in formulas (5) and (6).

[0084]

[0085]

[0086]

[0087]

[0088] Step 3: Consistency Test Analysis; Logical errors may occur when constructing the judgment matrix, such as A being more important than B, B being more important than C, but C being more important than A. Therefore, a consistency test is needed to check for problems. The consistency test uses the CR value for analysis. A CR value less than 0.1 indicates that the consistency test has passed, while a CR value greater than 0.1 indicates that the consistency test has failed. The CR is calculated as CR = CI / RI. The CI value is obtained when calculating the eigenvectors, and the RI value is directly obtained from Table 5. If the data fails the consistency test, it is necessary to check for logical problems, etc., and re-enter the judgment matrix for analysis.

[0089] Table 5 Random Consistency RI Table

[0090]

[0091] An n-order judgment matrix (where n is the number of influencing indicators). In this embodiment, the extractant for distillation has 7 indicators, so a 7-order judgment matrix is ​​constructed. The RI value corresponding to 7 is 1.36, so RI = 1.36 is applied to subsequent calculations.

[0092] Step 4: Analyze the conclusions. If the judgment matrix satisfies the consistency test, the weights of that group are ultimately retained.

[0093] The index vector of the extractant for extractive distillation is U1 = {solubility, relative volatility, enthalpy of vaporization, heat capacity, molar mass, boiling point, melting point}, where the membership function corresponding to each index is R1, and the weighting coefficients are A1 = {0.13, 0.44, 0.06, 0.08, 0.09, 0.15, 0.05}; the index vector of the solvent for liquid-liquid extraction is U2 = {distribution coefficient, selectivity, solvent loss, molar mass, boiling point, melting point}, where the membership function corresponding to each index is R2, and the weighting coefficients are A2 = {0.11, 0.49, 0.11, 0.08, 0.16, 0.05}.

[0094] To further compare the overall performance of the multiple extractants that meet the design objectives obtained in step four, and to rank the extractants in order of merit, this embodiment calculates the comprehensive evaluation value F of the extractant molecules to achieve the purpose of comprehensively evaluating the extractants. The calculation process of F is shown in formula (7).

[0095]

[0096] Example 2

[0097] In order to perform the method corresponding to Embodiment 1 above and achieve the corresponding functions and technical effects, an extractant screening system based on elements and chemical bonds is provided below.

[0098] like Figure 4 As shown, this embodiment provides an extractant screening system based on elements and chemical bonds, comprising:

[0099] The preselected group set determination module 401 is used to screen the original group library determined based on the contribution method of element and chemical bond groups to obtain the preselected group set.

[0100] The molecule generation module 402 is used to automatically combine groups from a pre-selected group set to generate molecules according to set rules.

[0101] The molecular property prediction module 403 is used to predict the properties of the generated molecules using an extractant property prediction model.

[0102] The extractant molecule determination module 404 is used to determine the generated molecule as an extractant molecule when the properties of the generated molecule meet the target properties of the extractant, and to return to the molecule generation module when the properties of the generated molecule do not meet the target properties of the extractant.

[0103] The extractant screening module 405 is used to evaluate the comprehensive performance of the determined extractants according to the fuzzy comprehensive evaluation method, and to rank the determined extractants according to their comprehensive performance to obtain the optimal extractant.

[0104] Example 3

[0105] This invention provides an electronic device including a memory and a processor. The memory stores a computer program, and the processor runs the computer program to enable the electronic device to perform the element- and chemical bond-based extractant screening method of Embodiment 1.

[0106] Alternatively, the aforementioned electronic device may be a server.

[0107] In addition, embodiments of the present invention also provide a computer-readable storage medium storing a computer program that, when executed by a processor, implements the element- and chemical bond-based extractant screening method of Embodiment 1.

[0108] Compared with other existing technologies, the present invention has the following main advantages:

[0109] (1) Using elements and chemical bonds as groups, molecular design is carried out using a knowledge-based approach. By restricting the types and number of groups used and the rules for group connection, the complexity of the group synthesis process is reduced to a certain extent, thus avoiding the problem of molecular "combination explosion".

[0110] (2) A model for predicting the physical properties of extractants based on elements and chemical bonds was established. This model can accurately predict seven influencing indicators of extractant in distillation, including solubility, relative volatility, enthalpy of vaporization, heat capacity, molar mass, boiling point, and melting point, as well as six influencing indicators of extractant in liquid-liquid extraction, including partition coefficient, selectivity, solvent loss, molar mass, boiling point, and melting point.

[0111] (3) A screening method for extractants based on elements and chemical bonds in extractive distillation / liquid-liquid extraction is proposed. This method calculates the relative volatility between the components to be separated, enabling the separation of binary mixtures, and provides extractant molecular design functions for both extractive distillation and liquid-liquid extraction methods. Furthermore, this method uses element and chemical bond group coding and molecular structure expression methods, allowing users to edit initial molecular design values, the types of molecules to be generated, and the various influencing indicators and weighting coefficients of the extractant. Therefore, it ensures specific analysis for specific systems, improving the flexibility and specificity of extractant molecular design.

[0112] Furthermore, the selection method for extractants based on elemental and chemical bond extraction distillation / liquid-liquid extraction reduces the cost of extractant experimental research and development and selection, decreases the workload of scientific research, and enables faster, more accurate, and more comprehensive design of suitable extractants for specific difficult-to-separate systems.

[0113] The various embodiments in this specification are described in a progressive manner, with each embodiment focusing on its differences from other embodiments. Similar or identical parts between embodiments can be referred to interchangeably. For the systems disclosed in the embodiments, since they correspond to the methods disclosed in the embodiments, the descriptions are relatively simple; relevant parts can be referred to the method section.

[0114] This document uses specific examples to illustrate the principles and implementation methods of the present invention. The descriptions of the above embodiments are only for the purpose of helping to understand the method and core ideas of the present invention. Furthermore, those skilled in the art will recognize that, based on the ideas of the present invention, there will be changes in the specific implementation methods and application scope. Therefore, the content of this specification should not be construed as a limitation of the present invention.

Claims

1. A method for screening extractants based on elements and chemical bonds, characterized in that, include: The original group library determined based on the contribution method of elemental and chemical bond groups is screened to obtain a pre-selected group set, which specifically includes: Silicon-related and halogen-related groups in the original group library determined by the contribution method of elements and chemical bonds are deleted to obtain a pre-selected group set; According to the set rules, the groups in the pre-selected group set will be automatically combined to generate molecules, specifically including: Molecular structure rules are expressed using structural feasibility criteria, chemical feasibility criteria, and real number encoding, and groups in a pre-selected group set are automatically combined into molecules. The properties of the generated molecules are predicted using an extractant property prediction model. The properties included in the extractant property prediction model are: saturated vapor pressure, boiling point, melting point, heat capacity, enthalpy of vaporization, and activity coefficient at infinite dilution. When the properties of the generated molecule meet the target properties of the extractant, the generated molecule is identified as an extractant molecule. When the properties of the generated molecule do not meet the target properties of the extractant, the process returns to the step of "automatically combining the groups in the pre-selected group set according to the set rules to generate molecules". The comprehensive performance of the selected extractants is evaluated using the fuzzy comprehensive evaluation method. The extractants are then ranked according to their comprehensive performance to obtain the optimal extractant.

2. The method for screening extractants based on elements and chemical bonds according to claim 1, characterized in that, When the properties of the generated molecules satisfy the target properties of the extractant, the generated molecules are identified as extractant molecules, specifically including: When the properties of the generated molecules meet the design objectives of the physical properties of the extractant for extractive distillation, the generated molecules are identified as extractant molecules for extractive distillation. When the properties of the generated molecules meet the design objectives of the physical properties of the liquid-liquid extraction extractant, the generated molecules are identified as liquid-liquid extraction extractant molecules. The physical property design objectives for extractive distillation extractants include minimum relative volatility, minimum solubility, maximum melting point, boiling point, and molar mass; the physical property design objectives for liquid-liquid extraction extractants include minimum selectivity, minimum partition coefficient, maximum solvent loss, maximum melting point, boiling point, and molar mass.

3. The method for screening extractants based on elements and chemical bonds according to claim 1, characterized in that, The comprehensive performance of a given extractant is evaluated using the fuzzy comprehensive evaluation method. The extractants are then ranked according to their comprehensive performance to determine the optimal extractant. Specifically, this includes: The comprehensive performance of the selected extractants was evaluated using fuzzy comprehensive evaluation method and analytic hierarchy process, and the comprehensive evaluation value of each extractant was obtained. Based on the comprehensive evaluation value of the extractants, the selected extractants are ranked according to their merits to obtain the optimal extractant.

4. An extractant screening system based on elements and chemical bonds, characterized in that, include: The pre-selected group set determination module is used to screen the original group library determined based on the elemental and chemical bond group contribution method to obtain a pre-selected group set, specifically including: Silicon-related and halogen-related groups in the original group library determined by the contribution method of elements and chemical bonds are deleted to obtain a pre-selected group set; The molecule generation module is used to automatically combine groups from a pre-selected group set to generate molecules according to preset rules. Specifically, it includes: Molecular structure rules are expressed using structural feasibility criteria, chemical feasibility criteria, and real number encoding, and groups in a pre-selected group set are automatically combined into molecules. The molecular property prediction module is used to predict the properties of the generated molecules using an extractant property prediction model. The properties included in the extractant property prediction model are: saturated vapor pressure, boiling point, melting point, heat capacity, enthalpy of vaporization, and activity coefficient at infinite dilution. The extractant molecule determination module is used to identify the generated molecule as an extractant molecule when the properties of the generated molecule meet the target properties of the extractant, and to return to the molecule generation module when the properties of the generated molecule do not meet the target properties of the extractant. The extractant screening module is used to evaluate the comprehensive performance of the determined extractants according to the fuzzy comprehensive evaluation method, and to rank the determined extractants according to their comprehensive performance to obtain the optimal extractant.

5. An electronic device, characterized in that, The device includes a memory and a processor, the memory being used to store a computer program, and the processor running the computer program to cause the electronic device to perform the extractant screening method based on elements and chemical bonds according to any one of claims 1 to 3.

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