Preparation method and system of novel EC display material

Abstract

The invention relates to the field of material science and engineering, and discloses an EC new display material preparation method and system.The method comprises the steps that the EC preparation requirement of an EC material to be prepared is obtained, a viologen chromophore of the EC material to be prepared is determined, and a molecular reactor of the viologen chromophore is constructed; synthesizing material viologen molecules of the EC material to be prepared; performing structural characterization analysis on viologen molecules of the material to obtain a viologen molecular structure and viologen molecular properties; constructing a molecular model of the material viologen molecule, analyzing the target stable conformation of the viologen molecular structure, and optimizing the viologen molecular structure of the material viologen molecule to obtain an optimized viologen molecule; and constructing a finished EC device of the EC material to be prepared, analyzing the performance characterization of the finished EC device, and screening a target EC device in the finished EC device based on the performance characterization. The preparation method can improve the preparation effect of the novel EC display material.

Description

Technical Field

[0001] The present invention relates to the field of material science and engineering, and in particular to a method and system for preparing a new EC display material. Background Art

[0002] EC new display materials usually refer to electrochromic materials, which are materials that can change their optical properties under electrochemical stimulation. When voltage is applied, electrochromic materials change color, transmittance or reflectivity, and when the voltage is removed, the material returns to its original state. This material has broad application prospects in smart windows, electronic displays and dimmable devices.

[0003] At present, the preparation of EC new display materials usually adopts a simple sandwich structure, that is, the electrochromic material, the counter electrode material and the electrolyte system are mixed into a layer sandwiched between two transparent conductive electrodes. This type of device has a simple structure, is easy to prepare and exhibits a self-fading effect of spontaneously returning to a colorless state after the voltage is removed, and it is difficult to maintain the long-term memory effect of information, resulting in poor preparation of EC new display materials. Summary of the invention

[0004] The present invention provides a method and system for preparing an EC new display material, the main purpose of which is to improve the preparation effect of the EC new display material.

[0005] To achieve the above object, the present invention provides a method for preparing a new EC display material, comprising:

[0006] Obtaining EC preparation requirements of the EC material to be prepared, determining the viologen chromophore of the EC material to be prepared based on the EC preparation requirements, and constructing a molecular reactor of the viologen chromophore;

[0007] Based on the material molecular reactor, synthesizing the material viologen molecule of the EC material to be prepared;

[0008] Performing structural characterization analysis on the viologen molecule of the material to obtain the viologen molecular structure and viologen molecular properties;

[0009] Based on the viologen molecular structure and the viologen molecular properties, a molecular model of the material viologen molecule is constructed; based on the molecular model, a target stable conformation of the viologen molecular structure is analyzed; based on the target stable conformation, the viologen molecular structure of the material viologen molecule is optimized to obtain an optimized viologen molecule;

[0010] Based on the optimized viologen molecule, a finished EC device of the EC material to be prepared is constructed, the performance characteristics of the finished EC device are analyzed, and based on the performance characteristics, a target EC device in the finished EC device is screened.

[0011] Optionally, the molecular reactor for constructing the viologen chromophore comprises:

[0012] Based on the EC preparation requirements of the viologen chromophore, analyzing the synthesis index of the viologen chromophore;

[0013] Based on the synthesis index, identifying a requirement factor for the viologen chromophore;

[0014] Analyzing the organic reaction formula of the demand factor and the viologen chromophore;

[0015] Through the organic reaction formula, a molecular reactor of the viologen chromophore is constructed.

[0016] Optionally, the step of synthesizing the material viologen molecule of the EC material to be prepared based on the material molecular reactor comprises:

[0017] Based on the material molecular reactor, an aromatic group is inserted into the corresponding viologen chromophore of the EC material to be prepared to obtain a gene extension chromophore;

[0018] introducing phosphate into the gene extension chromophore to obtain a phosphate chromophore;

[0019] introducing a heptyl chain and a benzocyano group into the phosphate chromophore to obtain an N-substituted chromophore;

[0020] The N-substituted chromophore is acidified to obtain the viologen molecule of the EC material to be prepared.

[0021] Optionally, the structural characterization analysis of the viologen molecule of the material to obtain the viologen molecular structure and viologen molecular properties includes:

[0022] Screening the target viologen molecules among the viologen molecules in the material;

[0023] Constructing a spectrum acquisition environment for the target viologen molecule, wherein the spectrum acquisition environment includes a molecule dissolving solvent, an NMR spectrometer, a visible spectrometer, and a differential scanning calorimeter;

[0024] Based on the dissolving solvent and the NMR spectrometer, collecting an NMR spectrum of the target viologen molecule;

[0025] Analyzing the viologen molecular structure of the target viologen molecule based on the NMR spectrum;

[0026] Based on the visible spectrometer, obtaining the visible spectrum of the target viologen molecule;

[0027] Based on the differential scanning calorimeter, detecting the molecular melting point of the target viologen molecule;

[0028] The viologen molecular properties of the target viologen molecule are determined by the visible spectrum and the molecular melting point.

[0029] Optionally, constructing a molecular model of the viologen molecule of the material based on the viologen molecular structure and the viologen molecular properties comprises:

[0030] Selecting the molecular mechanics force field of the viologen molecule of the material;

[0031] Based on the molecular mechanics force field and the viologen molecular structure, constructing a drawn molecular structure of the viologen molecule of the material;

[0032] Integrating the molecular mechanics force field and the drawn molecular structure into a preset molecular mechanics software to obtain an initial molecular model;

[0033] Based on the properties of the viologen molecule, the initial conditions of the initial molecular model are set to obtain the molecular model of the material viologen molecule.

[0034] Optionally, the analyzing the target stable conformation of the viologen molecular structure comprises:

[0035] Constructing the initial molecular conformation of the atoms corresponding to the viologen molecular structure;

[0036] Calculating the gradient vector of the atom in the initial molecular conformation;

[0037] determining a step size parameter for the atom;

[0038] Determining an updated conformation of the atom based on the gradient vector and the step size parameter;

[0039] Calculating updated gradient vectors of atoms in the updated conformation;

[0040] When the updated gradient vector meets a preset gradient vector threshold, the updated conformation is used as a target stable conformation.

[0041] Optionally, calculating the gradient vector of the atom in the initial molecular conformation includes:

[0042] Mark the dihedral angles constructed by the atoms;

[0043] analyzing the potential energy term of the dihedral angle;

[0044] Based on the potential energy term, the dihedral angle energy of the dihedral angle is calculated using the following formula:

[0045]

[0046] Among them, r diherdral represents the dihedral energy of the dihedral angle, r crepresents the cth potential energy term of the dihedral angle, s represents the number of potential energy terms, d c ,p c The parameter of the cth potential energy term of the dihedral angle, θ avio Represents the dihedral angle constructed by atoms a, v, i, and o;

[0047] Based on the dihedral energy, a gradient vector of the atom in the initial molecular conformation is calculated.

[0048] Optionally, the calculating the gradient vector of the atom in the initial molecular conformation based on the dihedral energy comprises:

[0049] Dividing the dihedral angle energy into principal dihedral angle energy, reverse principal dihedral angle energy and peripheral energy;

[0050] Based on the principal dihedral angle energy, the inverse principal dihedral angle energy and the peripheral energy, the gradient vector under the initial molecular conformation is calculated using the following formula:

[0051]

[0052] in, represents the gradient vector under the initial molecular conformation, r diherdral1 represents the principal dihedral energy, r diherdral2 represents the inverse dihedral energy, r diherdral3 Indicates surrounding energy, represents a unit vector.

[0053] Optionally, the method of constructing a finished EC device of the EC material to be prepared based on the optimized viologen molecule comprises:

[0054] Constructing a device structure of the EC material to be prepared; wherein the device structure includes two transparent conductive layers, an ion storage layer, an electrolyte layer and an electrochromic layer;

[0055] Based on the optimized viologen molecule, constructing a device structure layer of the device structure;

[0056] The device structure layers are assembled to obtain a finished EC device.

[0057] In order to solve the above problems, the present invention also provides a system for preparing a new EC display material, the system comprising:

[0058] A molecular reaction simulation module, used for obtaining EC preparation requirements of the EC material to be prepared, determining the viologen chromophore of the EC material to be prepared based on the EC preparation requirements, and constructing a molecular reactor of the viologen chromophore;

[0059] A viologen molecule synthesis module, used for synthesizing the material viologen molecule of the EC material to be prepared based on the material molecular reactor;

[0060] A viologen molecule analysis module, used for performing structural characterization analysis on the viologen molecules of the material to obtain the viologen molecular structure and viologen molecular properties;

[0061] a viologen molecule optimization module, for constructing a molecular model of the material viologen molecule based on the viologen molecule structure and the viologen molecule properties, analyzing a target stable conformation of the viologen molecule structure based on the molecular model, and optimizing the viologen molecule structure of the material viologen molecule based on the target stable conformation to obtain an optimized viologen molecule;

[0062] The EC device synthesis module is used to construct a finished EC device of the EC material to be prepared based on the optimized viologen molecule, analyze the performance characteristics of the finished EC device, and screen the target EC device in the finished EC device based on the performance characteristics.

[0063] The molecular reactor based on the construction of the viologen chromophore can be used as a chemical basis for the synthesis of EC material molecules; optionally, based on the material molecular reactor, the material viologen molecules synthesized by the EC material to be prepared can synthesize viologen molecules with specific structures and properties to meet the preparation requirements of EC materials; the structure and properties of the viologen molecules can be fully understood by the present invention through structural characterization analysis of the material viologen molecules to obtain the viologen molecular structure and viologen molecular properties, thereby guiding the subsequent preparation and performance optimization of electrochromic materials; further, based on the viologen molecular structure and the viologen molecular properties, the present invention constructs a molecular model of the material viologen molecules as a basis for later molecular structure optimization; further, based on the target stable conformation, the present invention optimizes the viologen molecular structure of the material viologen molecules to obtain optimized viologen molecules to obtain more stable viologen molecules, thereby improving the performance of EC materials; finally, the present invention can evaluate the performance of EC devices by analyzing the performance characterization of the finished EC devices, thereby screening devices that meet the requirements, thereby improving the reliability of the devices. Therefore, the EC new display material preparation method and system proposed by the present invention can improve the preparation effect of EC new display materials. BRIEF DESCRIPTION OF THE DRAWINGS

[0064] Figure 1 A schematic diagram of a process for preparing a new EC display material provided in one embodiment of the present invention;

[0065] Figure 2 A functional module diagram of a system for preparing a new EC display material according to an embodiment of the present invention;

[0066] Figure 3A schematic diagram of the structure of an electronic device of a system for preparing a new EC display material according to an embodiment of the present invention;

[0067] The realization of the purpose, functional features and advantages of the present invention will be further explained in conjunction with embodiments and with reference to the accompanying drawings. DETAILED DESCRIPTION

[0068] It should be understood that the specific embodiments described herein are only used to explain the present invention, and are not used to limit the present invention.

[0069] The embodiment of the present application provides a method for preparing a new EC display material. The execution subject of the method for preparing the new EC display material includes but is not limited to at least one of the electronic devices such as a server and a terminal that can be configured to execute the method provided in the embodiment of the present application. In other words, the method for preparing the new EC display material can be executed by software or hardware installed on a terminal device or a server device, and the software can be a blockchain platform. The server includes but is not limited to: a single server, a server cluster, a cloud server or a cloud server cluster, etc. The server can be an independent server, or it can be a cloud server that provides basic cloud computing services such as cloud services, cloud databases, cloud computing, cloud functions, cloud storage, network services, cloud communications, middleware services, domain name services, security services, content delivery networks (Content Delivery Network, CDN), and big data and artificial intelligence platforms.

[0070] Reference Figure 1 FIG. 1 is a flow chart of a method for preparing a new EC display material according to an embodiment of the present invention. In this embodiment, the method for preparing a new EC display material comprises:

[0071] S1. Obtaining EC preparation requirements of an EC material to be prepared, determining the viologen chromophore of the EC material to be prepared based on the EC preparation requirements, and constructing a molecular reactor of the viologen chromophore.

[0072] It should be explained that the EC preparation requirements refer to the requirements for preparing the EC material to be prepared, such as color change range, response speed, stability, service life, weather resistance, etc. The viologen chromophore is a type of organic molecule that can meet the EC preparation requirements and can absorb light of a specific wavelength and undergo color changes.

[0073] The molecular reactor based on the construction of the viologen chromophore in the present invention can be used as a chemical basis for the molecular synthesis of EC materials, wherein the molecular reactor refers to an organic reaction set for the molecular synthesis of materials on the viologen chromophore.

[0074] In detail, the molecular reactor for constructing the viologen chromophore comprises:

[0075] Based on the EC preparation requirements of the viologen chromophore, analyzing the synthesis index of the viologen chromophore;

[0076] Based on the synthesis index, identifying a requirement factor for the viologen chromophore;

[0077] Analyzing the organic reaction formula of the demand factor and the viologen chromophore;

[0078] Through the organic reaction formula, a molecular reactor of the viologen chromophore is constructed.

[0079] Among them, the synthesis index refers to the molecular performance index that the viologen chromophore needs to be finally synthesized to meet the EC preparation requirements. Exemplarily, the present invention fits 5 viologen molecules, and these 5 molecules are expected to show different color states of blue, green, red, pink and purple, respectively. The demand factor refers to the molecule that the viologen chromophore needs to react to meet the synthesis index requirements, such as aromatic groups, phosphates, heptyl chains, and benzocyano groups. The organic reaction formula refers to the chemical formula for the reaction between the demand factor and the viologen chromophore, such as the Suzuki coupling reaction.

[0080] Furthermore, the analysis of the demand factor and the organic reaction formula of the viologen chromophore can plan a synthetic route, including steps such as starting materials, reaction conditions, separation and purification of intermediates and final products.

[0081] S2. Based on the material molecular reactor, synthesizing the material viologen molecules of the EC material to be prepared.

[0082] The present invention is based on the material molecular reactor, and the material viologen molecule synthesized from the EC material to be prepared can synthesize a viologen molecule with a specific structure and performance to meet the requirements of EC material preparation. The material viologen molecule refers to a synthetic molecule obtained by subjecting the viologen chromophore to a series of organic reactions.

[0083] In detail, the process of synthesizing the material viologen molecule of the EC material to be prepared based on the material molecular reactor includes:

[0084] Based on the material molecular reactor, an aromatic group is inserted into the corresponding viologen chromophore of the EC material to be prepared to obtain a gene extension chromophore;

[0085] introducing phosphate into the gene extension chromophore to obtain a phosphate chromophore;

[0086] introducing a heptyl chain and a benzocyano group into the phosphate chromophore to obtain an N-substituted chromophore;

[0087] The N-substituted chromophore is acidified to obtain the viologen molecule of the EC material to be prepared.

[0088] Among them, the gene-extended chromophore refers to inserting three aromatic groups with different electron-donating capabilities, namely thiophene, furan and benzothiadiazole, between the two pyridine rings of the core skeleton of the viologen chromophore, designing a new "donor-donor-donor" (ADA) chromophore, extending the conjugation length of the chromophore, effectively improving the charge transfer within the molecule, and reducing the energy of the molecule, laying the foundation for obtaining electrochromic materials with different colors and excellent performance at the same time. The phosphate chromophore refers to a chromophore obtained by introducing a diethyl phosphate group on the pyridine nitrogen of the gene-extended chromophore through a nucleophilic substitution reaction. The N-substituent chromophore refers to a chromophore obtained by introducing two groups, heptyl and benzocyano, at the other end of the bipyridine of the phosphate chromophore through a nucleophilic substitution reaction and a Zinkle reaction, and the chromophore obtained is purified by column chromatography and recrystallization.

[0089] Furthermore, the introduction of phosphate to the gene extension chromophore to obtain the phosphate chromophore can be achieved through a Suzuki coupling reaction. The introduction of phosphate to the gene extension chromophore to obtain the phosphate chromophore can be achieved through a nucleophilic substitution reaction, and the introduction of a heptyl chain and a benzocyano group to the phosphate chromophore to obtain an N-substituted chromophore can be achieved through a nucleophilic substitution reaction and a Zinkle reaction.

[0090] S3. Perform structural characterization analysis on the viologen molecules of the material to obtain the viologen molecular structure and viologen molecular properties.

[0091] The present invention obtains the structure and properties of the viologen molecule by structural characterization analysis of the viologen molecule, so as to fully understand the structure and properties of the viologen molecule, thereby guiding the subsequent preparation and performance optimization of the electrochromic material. The viologen molecular structure refers to the type and arrangement of chemical bonds inside the viologen molecule, including the types of atoms in the molecule, the connection mode between them, and the functional groups present in the molecule, and the viologen molecular properties refer to the physical and chemical characteristics exhibited by the molecule under specific conditions, such as color, solubility, stability, reactivity and other properties.

[0092] In detail, the structural characterization analysis of the viologen molecule of the material to obtain the viologen molecular structure and viologen molecular properties includes:

[0093] Screening the target viologen molecules among the viologen molecules in the material;

[0094] Constructing a spectrum acquisition environment for the target viologen molecule, wherein the spectrum acquisition environment includes a molecule dissolving solvent, an NMR spectrometer, a visible spectrometer, and a differential scanning calorimeter;

[0095] Based on the dissolving solvent and the NMR spectrometer, collecting an NMR spectrum of the target viologen molecule;

[0096] Analyzing the viologen molecular structure of the target viologen molecule based on the NMR spectrum;

[0097] Based on the visible spectrometer, obtaining the visible spectrum of the target viologen molecule;

[0098] Based on the differential scanning calorimeter, detecting the molecular melting point of the target viologen molecule;

[0099] The viologen molecular properties of the target viologen molecule are determined by the visible spectrum and the molecular melting point.

[0100] Among them, the target viologen molecule refers to a pure viologen molecule sample without impurities, the molecular dissolving solvent refers to a reagent that can dissolve the target viologen molecule, such as deuterated chloroform (CDCl3), deuterated methanol (DMSO-d6) and other reagents, the NMR spectrometer refers to an instrument that confirms the chemical structure of the synthesized viologen molecule through the chemical environment of hydrogen atoms and carbon atoms, the visible spectrometer provides the absorption spectrum of the molecule, which is associated with the chemical structure of the molecule to analyze the color change mechanism, the differential scanning calorimeter refers to an instrument for calculating the melting point of the target viologen molecule, the NMR spectrum refers to the chemical environment of each atom (especially nitrogen, phosphorus, etc.), and the spectrum of the connection between them, and the visible spectrum refers to the spectrum that shows the correlation with the chemical structure of the molecule.

[0101] Furthermore, the analysis of the viologen molecular structure of the target viologen molecule based on the NMR spectrum can determine the chemical environment of each atom (especially nitrogen, phosphorus, etc.) in the molecule, as well as the connection mode between them.

[0102] S4. Based on the viologen molecular structure and the viologen molecular properties, a molecular model of the material viologen molecule is constructed; based on the molecular model, a target stable conformation of the viologen molecular structure is analyzed; based on the target stable conformation, the viologen molecular structure of the material viologen molecule is optimized to obtain an optimized viologen molecule.

[0103] Based on the viologen molecular structure and the viologen molecular properties, the present invention constructs a molecular model of the viologen molecule of the material as a basis for subsequent molecular structure optimization. Wherein, the molecular model refers to the mathematical and physical representation of the viologen molecular structure constructed in a computer.

[0104] In detail, the molecular model of the viologen molecule of the material is constructed based on the viologen molecular structure and the viologen molecular properties, including:

[0105] Selecting the molecular mechanics force field of the viologen molecule of the material;

[0106] Based on the molecular mechanics force field and the viologen molecular structure, constructing a drawn molecular structure of the viologen molecule of the material;

[0107] Integrating the molecular mechanics force field and the drawn molecular structure into a preset molecular mechanics software to obtain an initial molecular model;

[0108] Based on the properties of the viologen molecule, the initial conditions of the initial molecular model are set to obtain the molecular model of the material viologen molecule.

[0109] Among them, the molecular mechanics force field refers to the empirical parameters that describe the interactions between atoms, the drawing of the molecular structure is to convert the structure file into a format supported by the molecular mechanics software (such as PDB, GRO, etc.), and the initial molecular model refers to the model obtained after importing the molecular mechanics force field and the drawn molecular structure into the molecular mechanics software.

[0110] Furthermore, the molecular structure of the viologen molecule of the material can be drawn by a chemical structure editor (such as ChemDraw, MarvinSketch, etc.), and the initial conditions for setting the initial molecular model include temperature, pressure, size and shape of the simulation box and other conditions.

[0111] It should be explained that the target stable conformation refers to the lowest energy and relatively stable conformation achieved by the molecule through energy minimization or molecular dynamics simulation in molecular mechanics simulation.

[0112] In detail, the analysis of the target stable conformation of the viologen molecular structure includes:

[0113] Constructing the initial molecular conformation of the atoms corresponding to the viologen molecular structure;

[0114] Calculating the gradient vector of the atom in the initial molecular conformation;

[0115] determining a step size parameter for the atom;

[0116] Determining an updated conformation of the atom based on the gradient vector and the step size parameter;

[0117] Calculating updated gradient vectors of atoms in the updated conformation;

[0118] When the updated gradient vector meets a preset gradient vector threshold, the updated conformation is used as a target stable conformation.

[0119] Among them, the initial molecular conformation refers to the initial three-dimensional spatial position of the molecule before starting energy minimization or molecular dynamics simulation, the gradient vector is a vector, which contains the partial derivative of the total energy of each atomic position in the molecule, the step parameter is the distance that the atom moves in the direction of the gradient vector during energy minimization or molecular dynamics simulation, the updated conformation refers to the movement of atoms according to the gradient vector and the step parameter during energy minimization or molecular dynamics simulation to obtain a new conformation, the updated gradient vector refers to the calculation of the gradient vector of the atom under the new conformation during energy minimization or molecular dynamics simulation, and the gradient vector threshold is the threshold used to determine whether convergence is reached during energy minimization or molecular dynamics simulation.

[0120] Further, the calculating the gradient vector of the atom in the initial molecular conformation includes:

[0121] Mark the dihedral angles constructed by the atoms;

[0122] analyzing the potential energy term of the dihedral angle;

[0123] Based on the potential energy term, the dihedral angle energy of the dihedral angle is calculated using the following formula:

[0124]

[0125] Among them, r diherdral represents the dihedral energy of the dihedral angle, r c represents the cth potential energy term of the dihedral angle, s represents the number of potential energy terms, d c ,p c The parameter of the cth potential energy term of the dihedral angle, θ avio Represents the dihedral angle constructed by atoms a, v, i, and o;

[0126] Based on the dihedral energy, a gradient vector of the atom in the initial molecular conformation is calculated.

[0127] Among them, the dihedral angle refers to the angle between planes composed of four atoms, the potential energy term is the basic unit bond energy, angle energy, dihedral energy, etc. that describes the interaction between atoms in the molecular mechanics force field, the dihedral angle energy refers to the contribution of the dihedral angle formed by four atoms to the energy, and the parameters of the potential energy term refer to the numerical values ​​used to describe the potential energy term, which are obtained from experimental data or theoretical calculations. These parameters include force constants, energy thresholds, distance thresholds, etc., which determine the shape and strength of the potential energy term.

[0128] Further, the calculating the gradient vector of the atom in the initial molecular conformation based on the dihedral energy includes:

[0129] Dividing the dihedral angle energy into principal dihedral angle energy, reverse principal dihedral angle energy and peripheral energy;

[0130] Based on the principal dihedral angle energy, the inverse principal dihedral angle energy and the peripheral energy, the gradient vector under the initial molecular conformation is calculated using the following formula:

[0131]

[0132] in, represents the gradient vector under the initial molecular conformation, r diherdral1 represents the principal dihedral energy, r diherdral2 represents the inverse dihedral energy, r diherdral3 Indicates surrounding energy, represents a unit vector.

[0133] Among them, the principal dihedral angle energy refers to the contribution of the size of the dihedral angle formed by four atoms to the energy, the inverse principal dihedral angle energy refers to the contribution of the direction of the dihedral angle formed by four atoms to the energy, the peripheral energy refers to the contribution of the interaction near the dihedral angle to the energy, and the unit vector is a vector with a length of 1, which is usually used to indicate direction.

[0134] The present invention optimizes the viologen molecular structure of the viologen molecule of the material based on the target stable conformation, and obtains the optimized viologen molecule to obtain a more stable viologen molecule, thereby improving the performance of the EC material. The optimized viologen molecule refers to a viologen molecule with a more stable structure obtained by optimizing the viologen molecular structure.

[0135] S5. Based on the optimized viologen molecule, construct a finished EC device of the EC material to be prepared, analyze the performance characteristics of the finished EC device, and screen the target EC device in the finished EC device based on the performance characteristics.

[0136] It should be explained that the finished EC device refers to an EC device generated by optimizing the viologen molecule.

[0137] In detail, the method of constructing a finished EC device of the EC material to be prepared based on the optimized viologen molecule includes:

[0138] Constructing a device structure of the EC material to be prepared; wherein the device structure includes two transparent conductive layers, an ion storage layer, an electrolyte layer and an electrochromic layer;

[0139] Based on the optimized viologen molecule, constructing a device structure layer of the device structure;

[0140] The device structure layers are assembled to obtain a finished EC device.

[0141] Among them, the transparent conductive layer is the outer layer of the device, usually made of a transparent conductive material (such as indium tin oxide (ITO) or zinc oxide (ZnO)), the above is a layer that stores and releases ions under the action of an electric field to achieve the color change of the electrochromic material, the electrolyte layer is located between the ion storage layer and the electrochromic layer, is a layer that conducts ions and realizes the migration of ions between electrodes under the action of an electric field, the electrochromic layer is a layer that undergoes an oxidation-reduction reaction under the action of an external voltage, thereby causing a color change, and the device structure layer refers to a finished layer for constructing the device structure.

[0142] Exemplarily, preparation of the electrochromic layer:

[0143] Commercial FTO glass was used as a transparent conductive substrate for the preparation of the electrochromic layer. Before use, it was ultrasonicated in acetone and deionized water to remove surface impurities. An appropriate amount of nano-titanium dioxide slurry (particle size ~20nm) was taken, and a uniform film was scraped on the surface of the FTO glass by the scraping method, and the film thickness was controlled by the PI tape. After the sample was naturally dried overnight, it was annealed in a muffle furnace to obtain a nano-titanium dioxide film. An optimized violet essence molecule aqueous solution with a concentration of 10-3M was prepared, and the nano-titanium dioxide film was placed in the solution for a certain period of time, and the violet essence electrochromic layer was obtained by solution adsorption. The film thickness was regulated by changing the thickness of the PI tape and the number of scraping layers, thereby adjusting the adsorption amount of violet essence molecules. Finally, the optimal parameters of the electrochromic film with excellent performance were optimized.

[0144] Preparation of ion storage layer:

[0145] Metal Al was deposited on the cleaned FTO glass surface by magnetron sputtering technology as a complementary material in the redox process of viologen. The performance of the ion storage layer was optimized by adjusting different materials and magnetron sputtering parameters.

[0146] Preparation of gel electrolyte:

[0147] Take the preparation of PC / PMMA / LiClO4 gel electrolyte system as an example. Take an appropriate amount of polymethyl methacrylate (PMMA) and dissolve it in propylene carbonate (PC). Heat and stir at 70°C under a nitrogen atmosphere until it is completely dissolved. Then add lithium perchlorate as an electrolyte, continue to stir until it is completely dissolved, and place it in a glove box for use. By adjusting the mass fraction of polymer PMMA, the system is optimized to obtain an excellent ion transfer rate and a certain viscosity for easy packaging. At the same time, try different electrolyte systems to explore electrolyte systems with excellent performance.

[0148] Assembly of electrochromic devices:

[0149] First, a hollow diaphragm is placed above the ion storage layer to separate the electrochromic layer and the ion storage layer to prevent short circuit. The prepared gel electrolyte is dripped into the hollow part of the diaphragm, and the thickness of the electrolyte layer is controlled by the thickness of the diaphragm. The electrochromic layer is covered on the gel electrolyte, clamped with a clamp and left to stand for 2 hours to remove excess gel electrolyte. Finally, it is tightly sealed with UV curing glue. The whole process is carried out in a glove box to prevent water and oxygen from damaging the device performance.

[0150] The present invention can evaluate the performance of EC devices by analyzing the performance characteristics of the finished EC devices, thereby screening devices that meet the requirements and improving the reliability of the devices. The performance characteristics include spectral absorption range, chromaticity, optical contrast, coloring efficiency, response time, memory effect, and cycle stability.

[0151] In detail, the performance characterization can be detected by instruments such as an electrochemical workstation, a colorimeter, and an ultraviolet-visible-near infrared absorption spectrometer.

[0152] The molecular reactor based on the construction of the viologen chromophore can be used as a chemical basis for the synthesis of EC material molecules; optionally, based on the material molecular reactor, the material viologen molecules synthesized by the EC material to be prepared can synthesize viologen molecules with specific structures and properties to meet the preparation requirements of EC materials; the structure and properties of the viologen molecules can be fully understood by the present invention through structural characterization analysis of the material viologen molecules to obtain the viologen molecular structure and viologen molecular properties, thereby guiding the subsequent preparation and performance optimization of electrochromic materials; further, based on the viologen molecular structure and the viologen molecular properties, the present invention constructs a molecular model of the material viologen molecules as a basis for later molecular structure optimization; further, based on the target stable conformation, the present invention optimizes the viologen molecular structure of the material viologen molecules to obtain optimized viologen molecules to obtain more stable viologen molecules, thereby improving the performance of EC materials; finally, the present invention can evaluate the performance of EC devices by analyzing the performance characterization of the finished EC devices, thereby screening devices that meet the requirements, thereby improving the reliability of the devices. Therefore, the preparation method of EC new display materials proposed by the present invention can improve the preparation effect of EC new display materials.

[0153] like Figure 2 , which is a functional module diagram of a system for preparing EC new display materials provided in one embodiment of the present invention.

[0154] The EC new display material preparation system 200 of the present invention can be installed in an electronic device. According to the functions to be implemented, the EC new display material preparation system 200 can include a molecular reaction simulation module 201, a viologen molecule synthesis module 202, a viologen molecule analysis module 203, a viologen molecule optimization module 204 and an EC device synthesis module 205. The module of the present invention can also be called a unit, which refers to a series of computer program segments that can be executed by an electronic device processor and can complete fixed functions, which are stored in the memory of the electronic device.

[0155] In this embodiment, the functions of each module / unit are as follows:

[0156] The molecular reaction simulation module 201 is used to obtain the EC preparation requirements of the EC material to be prepared, determine the viologen chromophore of the EC material to be prepared based on the EC preparation requirements, and construct a molecular reactor of the viologen chromophore;

[0157] The viologen molecule synthesis module 202 is used to synthesize the material viologen molecules of the EC material to be prepared based on the material molecular reactor;

[0158] The viologen molecule analysis module 203 is used to perform structural characterization analysis on the viologen molecules of the material to obtain the viologen molecular structure and viologen molecular properties;

[0159] The viologen molecule optimization module 204 is used to construct a molecular model of the material viologen molecule based on the viologen molecular structure and the viologen molecular properties, analyze the target stable conformation of the viologen molecular structure based on the molecular model, and optimize the viologen molecular structure of the material viologen molecule based on the target stable conformation to obtain an optimized viologen molecule;

[0160] The EC device synthesis module 205 is used to construct a finished EC device of the EC material to be prepared based on the optimized viologen molecule, analyze the performance characteristics of the finished EC device, and screen the target EC device in the finished EC devices based on the performance characteristics.

[0161] In detail, each module described in the EC new display material preparation system 200 described in the embodiment of the present invention adopts the same technical means as the EC new display material preparation method described in the accompanying drawings when used, and can produce the same technical effects, which will not be repeated here.

[0162] An embodiment of the present invention provides an electronic device for implementing a method for preparing a new EC display material.

[0163] See also Figure 3As shown, the electronic device may include a processor 30, a memory 31, a communication bus 32 and a communication interface 33, and may also include a computer program stored in the memory 31 and executable on the processor 30, such as an EC new display material preparation method program.

[0164] In some embodiments, the processor may be composed of an integrated circuit, for example, a single packaged integrated circuit, or a plurality of packaged integrated circuits with the same or different functions, including one or more central processing units (CPUs), microprocessors, digital processing chips, graphics processors, and combinations of various control chips. The processor is the control core (Control Unit) of the electronic device, and uses various interfaces and lines to connect various components of the entire electronic device, and executes or executes programs or modules stored in the memory (for example, executing EC new display material preparation programs, etc.), and calls data stored in the memory to execute various functions of the electronic device and process data.

[0165] The memory includes at least one type of readable storage medium, and the readable storage medium includes flash memory, mobile hard disk, multimedia card, card-type memory (for example: SD or DX memory, etc.), magnetic memory, disk, optical disk, etc. The memory may be an internal storage unit of an electronic device in some embodiments, such as a mobile hard disk of the electronic device. The memory may also be an external storage device of an electronic device in other embodiments, such as a plug-in mobile hard disk, a smart memory card (Smart Media Card, SMC), a secure digital (Secure Digital, SD) card, a flash card (Flash Card), etc. equipped on the electronic device. Further, the memory may also include both an internal storage unit of the electronic device and an external storage device. The memory may be used not only to store application software and various types of data installed in the electronic device, such as codes based on the EC new display material preparation program, but also to temporarily store data that has been output or is to be output.

[0166] The communication bus may be a Peripheral Component Interconnect (PCI) bus or an Extended Industry Standard Architecture (EISA) bus, etc. The bus may be divided into an address bus, a data bus, a control bus, etc. The bus is configured to realize connection and communication between the memory and at least one processor, etc.

[0167] The communication interface is used for communication between the above-mentioned electronic device and other devices, including a network interface and a user interface. Optionally, the network interface may include a wired interface and / or a wireless interface (such as a WI-FI interface, a Bluetooth interface, etc.), which is generally used to establish a communication connection between the electronic device and other electronic devices. The user interface may be a display (Display), an input unit (such as a keyboard (Keyboard)), and optionally, the user interface may also be a standard wired interface, a wireless interface. Optionally, in some embodiments, the display may be an LED display, a liquid crystal display, a touch-sensitive liquid crystal display, and an OLED (Organic Light-Emitting Diode, organic light-emitting diode) touch device, etc. Among them, the display may also be appropriately referred to as a display screen or a display unit, which is used to display information processed in the electronic device and to display a visual user interface.

[0168] For example, although not shown, the electronic device may also include a power source (such as a battery) for supplying power to each component. Preferably, the power source may be logically connected to the at least one processor through a power management system, so that the power management system can realize functions such as charging management, discharging management, and power consumption management. The power source may also include any components such as one or more DC or AC power sources, recharging systems, power failure detection circuits, power converters or inverters, and power status indicators. The electronic device may also include a variety of sensors, Bluetooth modules, Wi-Fi modules, etc., which will not be repeated here.

[0169] It should be understood that the embodiment is for illustration only and the scope of the patent application is not limited to this structure.

[0170] The EC new display material preparation program stored in the memory of the electronic device is a combination of multiple instructions, and when executed in the processor, it can achieve:

[0171] Obtaining EC preparation requirements of the EC material to be prepared, determining the viologen chromophore of the EC material to be prepared based on the EC preparation requirements, and constructing a molecular reactor of the viologen chromophore;

[0172] Based on the material molecular reactor, synthesizing the material viologen molecule of the EC material to be prepared;

[0173] Performing structural characterization analysis on the viologen molecule of the material to obtain the viologen molecular structure and viologen molecular properties;

[0174] Based on the viologen molecular structure and the viologen molecular properties, a molecular model of the material viologen molecule is constructed; based on the molecular model, a target stable conformation of the viologen molecular structure is analyzed; based on the target stable conformation, the viologen molecular structure of the material viologen molecule is optimized to obtain an optimized viologen molecule;

[0175] Based on the optimized viologen molecule, a finished EC device of the EC material to be prepared is constructed, the performance characteristics of the finished EC device are analyzed, and based on the performance characteristics, a target EC device in the finished EC device is screened.

[0176] Specifically, the specific implementation method of the processor for the above instructions can refer to the description of the relevant steps in the corresponding embodiment of the accompanying drawings, which will not be repeated here.

[0177] Furthermore, if the module / unit integrated in the electronic device is implemented in the form of a software functional unit and sold or used as an independent product, it can be stored in a computer-readable storage medium. The computer-readable storage medium can be volatile or non-volatile. For example, the computer-readable medium may include: any entity or system capable of carrying the computer program code, a recording medium, a USB flash drive, a mobile hard disk, a magnetic disk, an optical disk, a computer memory, and a read-only memory (ROM).

[0178] The present invention further provides a computer-readable storage medium, wherein the computer-readable storage medium stores a computer program, and when the computer program is executed by a processor of an electronic device, the computer program can implement:

[0179] Obtaining EC preparation requirements of the EC material to be prepared, determining the viologen chromophore of the EC material to be prepared based on the EC preparation requirements, and constructing a molecular reactor of the viologen chromophore;

[0180] Based on the material molecular reactor, synthesizing the material viologen molecule of the EC material to be prepared;

[0181] Performing structural characterization analysis on the viologen molecule of the material to obtain the viologen molecular structure and viologen molecular properties;

[0182] Based on the viologen molecular structure and the viologen molecular properties, a molecular model of the material viologen molecule is constructed; based on the molecular model, a target stable conformation of the viologen molecular structure is analyzed; based on the target stable conformation, the viologen molecular structure of the material viologen molecule is optimized to obtain an optimized viologen molecule;

[0183] Based on the optimized viologen molecule, a finished EC device of the EC material to be prepared is constructed, the performance characteristics of the finished EC device are analyzed, and based on the performance characteristics, a target EC device in the finished EC device is screened.

[0184] In the several embodiments provided by the present invention, it should be understood that the disclosed devices, systems and methods can be implemented in other ways. For example, the system embodiments described above are only schematic, for example, the division of the modules is only a logical function division, and there may be other division methods in actual implementation.

[0185] The modules described as separate components may or may not be physically separated, and the components shown as modules may or may not be physical units, that is, they may be located in one place or distributed on multiple network units. Some or all of the modules may be selected according to actual needs to achieve the purpose of the solution of this embodiment.

[0186] In addition, each functional module in each embodiment of the present invention may be integrated into one processing unit, or each unit may exist physically separately, or two or more units may be integrated into one unit. The above-mentioned integrated unit may be implemented in the form of hardware or in the form of hardware plus software functional modules.

[0187] It is obvious to those skilled in the art that the present invention is not limited to the details of the above exemplary embodiments, and that the present invention can be implemented in other specific forms without departing from the spirit or essential characteristics of the present invention.

[0188] Therefore, no matter from which point of view, the embodiments should be regarded as illustrative and non-restrictive, and the scope of the present invention is limited by the appended claims rather than the above description, so it is intended that all changes falling within the meaning and scope of the equivalent elements of the claims are included in the present invention. Any attached figure mark in the claims should not be regarded as limiting the claims involved.

[0189] The embodiments of the present application can acquire and process relevant data based on artificial intelligence technology. Among them, artificial intelligence (AI) is the theory, method, technology and application system that uses digital computers or machines controlled by digital computers to simulate, extend and expand human intelligence, perceive the environment, acquire knowledge and use knowledge to obtain the best results.

[0190] In addition, it is clear that the word "comprising" does not exclude other units or steps, and the singular does not exclude the plural. Multiple units or systems stated in a system claim can also be implemented by one unit or system through software or hardware. The words first, second, etc. are used to indicate names, and do not indicate any particular order.

[0191] Finally, it should be noted that the above embodiments are only used to illustrate the technical solution of the present invention rather than to limit it. Although the present invention has been described in detail with reference to the preferred embodiments, those skilled in the art should understand that the technical solution of the present invention can be modified or replaced by equivalents without departing from the spirit and scope of the technical solution of the present invention.

Claims

1. A method for preparing a new EC display material, characterized in that: The method comprises: Obtaining EC preparation requirements of the EC material to be prepared, determining the viologen chromophore of the EC material to be prepared based on the EC preparation requirements, and constructing a molecular reactor of the viologen chromophore; Based on the material molecular reactor, synthesizing the material viologen molecule of the EC material to be prepared; Performing structural characterization analysis on the viologen molecule of the material to obtain the viologen molecular structure and viologen molecular properties; Based on the viologen molecular structure and the viologen molecular properties, a molecular model of the material viologen molecule is constructed; based on the molecular model, a target stable conformation of the viologen molecular structure is analyzed; based on the target stable conformation, the viologen molecular structure of the material viologen molecule is optimized to obtain an optimized viologen molecule; Based on the optimized viologen molecule, a finished EC device of the EC material to be prepared is constructed, the performance characteristics of the finished EC device are analyzed, and based on the performance characteristics, a target EC device in the finished EC device is screened.

2. The method for preparing the new EC display material according to claim 1, characterized in that: The molecular reactor for constructing the viologen chromophore comprises: Based on the EC preparation requirements of the viologen chromophore, analyzing the synthesis index of the viologen chromophore; Based on the synthesis index, identifying a requirement factor for the viologen chromophore; Analyzing the organic reaction formula of the demand factor and the viologen chromophore; Through the organic reaction formula, a molecular reactor of the viologen chromophore is constructed.

3. The method for preparing the new EC display material according to claim 1, characterized in that: The method of synthesizing the material viologen molecule of the EC material to be prepared based on the material molecular reactor comprises: Based on the material molecular reactor, an aromatic group is inserted into the corresponding viologen chromophore of the EC material to be prepared to obtain a gene extension chromophore; introducing phosphate into the gene extension chromophore to obtain a phosphate chromophore; introducing a heptyl chain and a benzocyano group into the phosphate chromophore to obtain an N-substituted chromophore; The N-substituted chromophore is acidified to obtain the viologen molecule of the EC material to be prepared.

4. The method for preparing the new EC display material according to claim 1, characterized in that: The structural characterization analysis of the viologen molecule of the material is performed to obtain the viologen molecular structure and viologen molecular properties, including: Screening the target viologen molecules among the viologen molecules in the material; Constructing a spectrum acquisition environment for the target viologen molecule, wherein the spectrum acquisition environment includes a molecule dissolving solvent, an NMR spectrometer, a visible spectrometer, and a differential scanning calorimeter; Based on the dissolving solvent and the NMR spectrometer, collecting an NMR spectrum of the target viologen molecule; Analyzing the viologen molecular structure of the target viologen molecule based on the NMR spectrum; Based on the visible spectrometer, obtaining the visible spectrum of the target viologen molecule; Based on the differential scanning calorimeter, detecting the molecular melting point of the target viologen molecule; The viologen molecular properties of the target viologen molecule are determined by the visible spectrum and the molecular melting point.

5. The method for preparing the new EC display material according to claim 1, characterized in that: The method of constructing a molecular model of the viologen molecule based on the viologen molecular structure and the viologen molecular properties comprises: Selecting the molecular mechanics force field of the viologen molecule of the material; Based on the molecular mechanics force field and the viologen molecular structure, constructing a drawn molecular structure of the viologen molecule of the material; Integrating the molecular mechanics force field and the drawn molecular structure into a preset molecular mechanics software to obtain an initial molecular model; Based on the properties of the viologen molecule, the initial conditions of the initial molecular model are set to obtain the molecular model of the material viologen molecule.

6. The method for preparing the new EC display material according to claim 1, characterized in that: The method of analyzing the target stable conformation of the viologen molecular structure comprises: Constructing the initial molecular conformation of the atoms corresponding to the viologen molecular structure; Calculating the gradient vector of the atom in the initial molecular conformation; determining a step size parameter for the atom; Determining an updated conformation of the atom based on the gradient vector and the step size parameter; Calculating updated gradient vectors of atoms in the updated conformation; When the updated gradient vector meets a preset gradient vector threshold, the updated conformation is used as a target stable conformation.

7. The method for preparing the new EC display material according to claim 6, characterized in that: The step of calculating the gradient vector of the atom in the initial molecular conformation comprises: Mark the dihedral angles constructed by the atoms; analyzing the potential energy term of the dihedral angle; Based on the potential energy term, the dihedral angle energy of the dihedral angle is calculated using the following formula: Among them, r diherdral represents the dihedral energy of the dihedral angle, r c represents the cth potential energy term of the dihedral angle, s represents the number of potential energy terms, d c ,p c The parameter of the cth potential energy term of the dihedral angle, θ avio Represents the dihedral angle constructed by atoms a, v, i, and o; Based on the dihedral energy, a gradient vector of the atom in the initial molecular conformation is calculated.

8. The method for preparing the new EC display material according to claim 7, characterized in that: The step of calculating the gradient vector of the atom in the initial molecular conformation based on the dihedral energy comprises: Dividing the dihedral angle energy into principal dihedral angle energy, reverse principal dihedral angle energy and peripheral energy; Based on the principal dihedral angle energy, the inverse principal dihedral angle energy and the peripheral energy, the gradient vector under the initial molecular conformation is calculated using the following formula: in, represents the gradient vector under the initial molecular conformation, r diherdral1 represents the principal dihedral energy, r diherdral2 represents the inverse dihedral energy, r diherdral3 Indicates surrounding energy, represents a unit vector.

9. The method for preparing the new EC display material according to claim 1, characterized in that: The method of constructing a finished EC device of the EC material to be prepared based on the optimized viologen molecule comprises: Constructing a device structure of the EC material to be prepared; wherein the device structure includes two transparent conductive layers, an ion storage layer, an electrolyte layer and an electrochromic layer; Based on the optimized viologen molecule, constructing a device structure layer of the device structure; The device structure layers are assembled to obtain a finished EC device.

10. A new EC display material preparation system, characterized in that: Used to perform the method for preparing the new EC display material according to any one of claims 1 to 9, the system comprising: A molecular reaction simulation module, used for obtaining EC preparation requirements of the EC material to be prepared, determining the viologen chromophore of the EC material to be prepared based on the EC preparation requirements, and constructing a molecular reactor of the viologen chromophore; A viologen molecule synthesis module, used for synthesizing the material viologen molecule of the EC material to be prepared based on the material molecular reactor; A viologen molecule analysis module, used for performing structural characterization analysis on the viologen molecules of the material to obtain the viologen molecular structure and viologen molecular properties; a viologen molecule optimization module, for constructing a molecular model of the material viologen molecule based on the viologen molecule structure and the viologen molecule properties, analyzing a target stable conformation of the viologen molecule structure based on the molecular model, and optimizing the viologen molecule structure of the material viologen molecule based on the target stable conformation to obtain an optimized viologen molecule; The EC device synthesis module is used to construct a finished EC device of the EC material to be prepared based on the optimized viologen molecule, analyze the performance characteristics of the finished EC device, and screen the target EC device in the finished EC device based on the performance characteristics.

Images