Thermal stability determination device and method

Abstract

The thermal stability determination device and method according to the embodiments and experimental examples of the present invention input particle information constituting a target substance to obtain a molecular structure, obtain structural information from the molecular structure, and determine the thermal stability of the target substance using the structural information, thereby making it possible to easily determine the thermal stability of the target substance without separate experiments, and enabling new molecular design and high-speed selection of candidate substances, thereby providing the expected effects of high speed, high accuracy, and low cost.

Description

[Technical field]

[0001] This application claims the benefit of the filing date of Korean Patent Application No. 10-2022-0133170, filed with the Korean Intellectual Property Office on October 17, 2022, and all of the contents disclosed in the documents of that Korean patent application are incorporated herein by reference.

[0002] The present invention relates to a thermal stability determination device and method, and more specifically to a thermal stability determination device and method for determining the presence or absence of thermal stability from molecular structure information of a target substance. [Background technology]

[0003] An organic light emitting diode (OLED) is a device that emits light by itself through electroluminescence without a separate light source.

[0004] More specifically, an OLED includes an organic compound layer provided in the form of a thin film between an anode and a cathode. In other words, an OLED is provided by forming a multi-layer organic thin film between an anode and a cathode.

[0005] In general, the multilayer organic thin film includes a hole injection layer (HIL), a hole transport layer (HTL), an emission layer (EML), an electron transport layer (ETL), and an electron injection layer (EIL).

[0006] When a driving voltage is applied to the anode and cathode of an OLED, holes that have passed through the hole transport layer (HTL) and electrons that have passed through the electron transport layer (ETL) are transferred to the emission layer (EML) to form excitons, which allows the emission layer (EML) to emit visible light.

[0007] In this case, if a material with low thermal stability is used in the multilayer organic thin film, problems such as stress due to fluidity at high temperatures and diffusion of material into adjacent pixel regions may occur, resulting in a deterioration in the performance and lifespan of the entire device.

[0008] Therefore, in the past, in order to evaluate the thermal stability of a substance, a method was used in which thermal stability was observed during the thermal decomposition process using indicators such as the glass transition temperature (Tg), decomposition temperature (Td), and change in molecular weight.

[0009] However, the conventional method for determining thermal stability requires actually manufacturing a thin film and evaluating the thermal stability through experiments, which is time-consuming and costly. Summary of the Invention [Problem to be solved by the invention]

[0010] SUMMARY OF THE PRESENT EMBODIMENT In order to solve the above problems, an object of the present invention is to provide a high-speed, highly accurate and low-cost thermal stability determination device.

[0011] SUMMARY OF THE PRESENT DISCLOSURE In order to solve the above problems, an object of the present invention is to provide a method for determining thermal stability at high speed, high accuracy and low cost. [Means for solving the problem]

[0012] To achieve the above-mentioned objective, a thermal stability judgment device according to one embodiment of the present invention includes a memory and a processor that executes at least one instruction in the memory, the at least one instruction including an instruction to acquire particle information constituting a target substance, an instruction to acquire a molecular structure using the particle information, an instruction to acquire structural information from the molecular structure, and an instruction to judge the thermal stability of the target substance using the structural information.

[0013] Here, the command to obtain a molecular structure using the particle information may include a command to obtain an energy-optimized molecular structure using the particle information.

[0014] Meanwhile, the command to obtain the molecular structure may include a command to obtain an energy-optimized molecular structure using any one of a first principles, semi-empirical, or empirical method based on the particle information.

[0015] The particle information may also include atomic and molecular information of the target material.

[0016] For example, the particle information may include a core moiety constituting the target substance and at least one functional group bonded to the core moiety and replaceable with at least one derivative.

[0017] In addition, the structural information may include at least one of a radius of gyration (Rg) and an asphericity (As).

[0018] Meanwhile, the command to obtain structural information from the molecular structure may include a command to calculate a gyration tensor from the molecular structure information, and a command to calculate at least one of a radius of gyration and asphericity from the gyration tensor.

[0019] In this case, the rotation tensor may be a matrix composed of the masses and position vectors of atoms.

[0020] In addition, the command to calculate at least one of the radius of gyration and asphericity may include a command to diagonalize the rotation tensor and express it as eigenvalues ​​(L1, L2, L3, Eigenvalues), a command to calculate the radius of gyration using the eigenvalues ​​of the rotation tensor, and a command to calculate the asphericity using the eigenvalues ​​of the rotation tensor.

[0021] Meanwhile, the instructions for determining the thermal stability of the target material may include instructions for comparing the structural information with a threshold to determine the thermal stability of the target material.

[0022] Here, the instruction to determine the thermal stability of the target material may include an instruction to determine that the thermal stability of the target material is high if the radius of gyration and the non-sphericity exceed a first threshold value and a second threshold value, respectively, and an instruction to determine that the thermal stability of the target material is low if the radius of gyration and the non-sphericity are equal to or less than the first threshold value and the second threshold value, respectively.

[0023] In addition, the instruction to determine the thermal stability of the target substance may include an instruction to input the structural information into an already-trained learning model to determine the thermal stability of the target substance.

[0024] In this case, the already-trained learning model may be a model that has been machine-learned using at least one piece of experimental data from a thermal stability experiment as learning data.

[0025] The instruction to determine the thermal stability of the target substance may further include an instruction to store the thermal stability determination result data in a database.

[0026] In addition, the instructions for determining the thermal stability of the target material may further include instructions for retraining the learning model using at least one result data stored in the database.

[0027] Meanwhile, the target material can be applied to an organic thin film layer of an organic light emitting diode (OLED).

[0028] In order to achieve the above-mentioned object, a thermal stability judgment method performed by a thermal stability judgment device of another embodiment of the present invention includes a step of acquiring particle information constituting a target substance, a step of acquiring a molecular structure using the particle information, a step of acquiring structural information from the molecular structure, and a step of judging the thermal stability of the target substance using the structural information.

[0029] Here, obtaining a molecular structure using the particle information may include obtaining an energy-optimized molecular structure using the particle information.

[0030] Meanwhile, the step of obtaining the molecular structure may include a step of obtaining an energy-optimized molecular structure using any one of a first principles, semi-empirical, or empirical method based on the particle information.

[0031] The particle information may also include atomic and molecular information of the target material.

[0032] For example, the particle information may include a core moiety constituting the target substance and at least one functional group bonded to the core moiety and replaceable with at least one derivative.

[0033] Meanwhile, the structural information may include at least one of a radius of gyration (Rg) and asphericity (As).

[0034] In addition, the step of acquiring structural information from the molecular structure may include the steps of calculating a gyration tensor from the molecular structure information, and calculating at least one of a radius of gyration and asphericity from the gyration tensor.

[0035] In this case, the rotation tensor may be a matrix composed of the masses and position vectors of atoms.

[0036] In addition, the step of calculating the structural information may include the steps of diagonalizing the rotation tensor and expressing it in eigenvalues ​​(L1, L2, L3, Eigenvalues), calculating the radius of gyration using the eigenvalues ​​of the rotation tensor, and calculating the asphericity using the eigenvalues ​​of the rotation tensor.

[0037] Meanwhile, determining the thermal stability of the target substance may include comparing the structural information with a threshold to determine the thermal stability of the target substance.

[0038] Here, the step of determining the thermal stability of the target material may include a step of determining that the thermal stability of the target material is high if the radius of gyration and the non-sphericity exceed a first threshold value and a second threshold value, respectively, and a step of determining that the thermal stability of the target material is low if the radius of gyration and the non-sphericity are equal to or less than the first threshold value and the second threshold value, respectively.

[0039] In addition, the step of determining the thermal stability of the target substance may include a step of inputting the structural information into a previously trained learning model to determine the thermal stability of the target substance.

[0040] In this case, the already-trained learning model may be a model that has been machine-learned using at least one piece of experimental data from a thermal stability experiment as learning data.

[0041] The step of determining the thermal stability of the target substance may further include a step of storing the thermal stability determination result data in a database.

[0042] In addition, the step of determining the thermal stability of the target substance may further include the step of retraining the learning model using at least one result data stored in the database.

[0043] Meanwhile, the target material can be applied to an organic thin film layer of an organic light emitting diode (OLED). Effect of the Invention

[0044] The thermal stability determination device and method according to the embodiments and experimental examples of the present invention input particle information constituting a target substance to obtain a molecular structure, obtain structural information from the molecular structure, and determine the thermal stability of the target substance using the structural information, thereby making it possible to easily determine the thermal stability of the target substance without separate experiments, and enabling new molecular design and high-speed selection of candidate substances, thereby providing the expected effects of high speed, high accuracy, and low cost. [Brief description of the drawings]

[0045] [Figure 1] 1 is a block diagram of a thermal stability determination device according to an embodiment of the present invention; [Diagram 2] 4 is a flow diagram of a thermal stability determination method performed by a processor of the thermal stability determination device according to the embodiment of the present invention. FIG. [Diagram 3] 1 is a molecular structure image for explaining particle information of a target substance according to an embodiment of the present invention. [Figure 4] 4 is a flow chart illustrating a step of acquiring structural information in a thermal stability determination method according to an embodiment of the present invention. FIG. [Diagram 5] 1 is a flow chart illustrating a method of determining thermal stability using a previously trained learning model, among the thermal stability determination methods according to an embodiment of the present invention. [Figure 6] 1 is an image of organic thin film deposition for a thermal stability experiment according to a comparative example of the present invention. [Figure 7] 1 is a graph showing experimental results of thermal stability at different temperatures according to the radius of gyration and asphericity of each of a plurality of target materials, according to a first experimental example of the present invention. [Figure 8] 13 is an image showing binding position information of particle information of a target substance for verifying thermal stability according to a second experimental example of the present invention. [Figure 9] 13 is an image showing the experimental results of the thermal stability of a target substance by adjusting the bonding position of a functional group according to a second experimental example of the present invention. [Figure 10] 13 is a graph showing the thermal stability distribution according to the radius of gyration of multiple organisms according to a second experimental example of the present invention. [Figure 11] 13 is a graph showing the thermal stability distribution according to the non-sphericity of multiple organic substances according to a second experimental example of the present invention. DETAILED DESCRIPTION OF THE PREFERRED EMBODIMENTS

[0046] Since the present invention can be modified in various ways and has various embodiments, specific embodiments are illustrated in the drawings and described in detail in the detailed description of the invention. However, it is understood that this is not intended to limit the present invention to a specific embodiment, but includes all modifications, equivalents, and alternatives within the spirit and technical scope of the present invention.

[0047] Throughout the description of the various drawings, like reference numbers are used to refer to like elements.

[0048] Terms such as first, second, A, B, etc. may be used to describe various components, but the components should not be limited by the terms. The terms are used only to distinguish one component from another. For example, a first component may be named a second component, and similarly, a second component may be named a first component, without departing from the scope of the present invention. The term "and / or" includes a combination of multiple associated listed items or any of multiple associated listed items.

[0049] When a component is referred to as being "coupled" or "connected" to another component, it should be understood that the component may be directly coupled or connected to the other component, but there may also be other components in between. In contrast, when a component is referred to as being "directly coupled" or "directly connected" to another component, it should be understood that there are no other components in between.

[0050] The terms used in this application are merely used to describe certain embodiments and are not intended to limit the present invention. A singular expression includes a plural expression unless the context clearly indicates otherwise. In this application, the terms "include" or "have" are intended to specify the presence of a feature, number, step, operation, component, part, or combination thereof described in the specification, and are not intended to preclude the presence or additional possibility of one or more other features, numbers, steps, operations, components, parts, or combinations thereof.

[0051] Unless otherwise defined, all terms used herein, including technical or scientific terms, have the same meaning as commonly understood by a person of ordinary skill in the art to which the present invention belongs. Terms as defined in commonly used dictionaries should be interpreted as having a meaning consistent with the meaning they have in the context of the relevant art, and should not be interpreted as having an ideal or overly formal meaning unless expressly defined in this application.

[0052] DETAILED DESCRIPTION OF THE PREFERRED EMBODIMENTS Hereinafter, preferred embodiments of the present invention will be described in detail with reference to the accompanying drawings.

[0053] FIG. 1 is a block diagram of a thermal stability determination device according to an embodiment of the present invention.

[0054] Referring to FIG. 1, the thermal stability determination apparatus according to the embodiment of the present invention may be an apparatus for determining thermal stability by acquiring structural information from particle information of a target material.

[0055] According to an embodiment, the thermal stability determining apparatus can be used to select a material for an organic thin film layer of an organic light emitting device (OLED). For example, the thermal stability determining apparatus can generate a molecular structure from molecular information, which is particle information of an organic material input as a target material, and obtain structural information based on the molecular structure to confirm whether the organic material has thermal stability. Thus, the thermal stability determining apparatus can determine a material selection for an organic thin film layer of an organic light emitting device (OLED) based on the thermal stability information of the organic material.

[0056] To explain the thermal stability judgment device of an embodiment of the present invention in more detail by hardware configuration, the thermal stability judgment device may include a memory 100, a processor 200, a transceiver device 300, an input interface device 400, an output interface device 500 and a storage device 600.

[0057] According to the embodiment, the components 100, 200, 300, 400, 500, and 600 included in the thermal stability determination apparatus are connected to each other by a bus 700 so as to be able to communicate with each other.

[0058] The memory 100 and the storage device 600 in the above configurations 100, 200, 300, 400, 500, and 600 may be composed of at least one of a volatile storage medium and a non-volatile storage medium. For example, the memory 100 and the storage device 600 may be composed of at least one of a read only memory (ROM) and a random access memory (RAM).

[0059] Among other things, memory 100 may contain at least one instruction that is executed by processor 200 .

[0060] According to an embodiment, the at least one instruction may include an instruction to acquire particle information constituting the target substance, an instruction to acquire a molecular structure using the particle information, an instruction to acquire structural information from the molecular structure, and an instruction to determine the thermal stability of the target substance using the structural information.

[0061] Here, the command to obtain a molecular structure using the particle information may include a command to obtain an energy-optimized molecular structure using the particle information.

[0062] Meanwhile, the command to obtain the molecular structure may include a command to obtain an energy-optimized molecular structure using any one of a first principles, semi-empirical, or empirical method based on the particle information.

[0063] The particle information may also include atomic and molecular information of the target material.

[0064] For example, the particle information may include a core moiety constituting the target substance and at least one functional group bonded to the core moiety and replaceable with at least one derivative.

[0065] In addition, the structural information may include at least one of a radius of gyration (Rg) and an asphericity (As).

[0066] Meanwhile, the command to obtain structural information from the molecular structure may include a command to calculate a gyration tensor from the molecular structure information, and a command to calculate at least one of a radius of gyration and asphericity from the gyration tensor.

[0067] In this case, the rotation tensor may be a matrix composed of the masses and position vectors of atoms.

[0068] In addition, the command to calculate at least one of the radius of gyration and asphericity may include a command to diagonalize the rotation tensor and express it as eigenvalues ​​(L1, L2, L3, Eigenvalues), a command to calculate the radius of gyration using the eigenvalues ​​of the rotation tensor, and a command to calculate the asphericity using the eigenvalues ​​of the rotation tensor.

[0069] Meanwhile, the instructions for determining the thermal stability of the target material may include instructions for comparing the structural information with a threshold to determine the thermal stability of the target material.

[0070] Here, the instruction to determine the thermal stability of the target material may include an instruction to determine that the thermal stability of the target material is high if the radius of gyration and the non-sphericity exceed a first threshold value and a second threshold value, respectively, and an instruction to determine that the thermal stability of the target material is low if the radius of gyration and the non-sphericity are equal to or less than the first threshold value and the second threshold value, respectively.

[0071] In addition, the instruction to determine the thermal stability of the target substance may include an instruction to input the structural information into an already-trained learning model to determine the thermal stability of the target substance.

[0072] In this case, the already-trained learning model may be a model that has been machine-learned using at least one piece of experimental data from a thermal stability experiment as learning data.

[0073] The instruction to determine the thermal stability of the target substance may further include an instruction to store the thermal stability determination result data in a database.

[0074] In addition, the instructions for determining the thermal stability of the target material may further include instructions for retraining the learning model using at least one result data stored in the database.

[0075] Meanwhile, the target material can be applied to an organic thin film layer of an organic light emitting diode (OLED).

[0076] Meanwhile, the processor 200 may refer to a central processing unit (CPU), a graphics processing unit (GPU), or a dedicated processor on which the method according to the embodiment of the present invention is performed.

[0077] The processor 200 is capable of executing at least one program command stored in the memory 100, as described above.

[0078] Having described the thermal stability determination apparatus according to the embodiment of the present invention, a thermal stability determination method performed by the operation of a processor in the thermal stability determination apparatus will now be described.

[0079] FIG. 2 is a flow diagram of a thermal stability determination method performed by a processor of the thermal stability determination device according to the embodiment of the present invention.

[0080] 2, the thermal stability determination apparatus according to the embodiment of the present invention can obtain particle information of a target material (S1000). For example, the target material may be an organic material applied to a multi-layer organic thin film layer of an organic light emitting device (OLED). For example, the target material may be an anthracene derivative.

[0081] FIG. 3 is a molecular structure image for explaining particle information of a target substance according to an embodiment of the present invention.

[0082] Referring to FIG. 3, the thermal stability determination apparatus can obtain particle information constituting a target material from a user.

[0083] The particle information may include atomic information or molecular information. In other words, the particle information may be provided as atomic information or molecular information depending on a target material for which thermal stability is to be determined. For example, if the target material is an organic material, a user may input molecular information of the organic material to the thermal stability determination device.

[0084] According to an embodiment, the particle information may include a core moiety (C) constituting the target substance and at least one functional group (a, a', b, b') that is bonded to the core moiety and can be replaced with at least one derivative. For example, the core of the target substance may be an anthracene molecule, and the at least one functional group may be at least one of benzene, naphthalene, phenanthrene, dibenzofuran, chrysene, pyrene, fluorene, benzo tetraphene, and benzo(a)pyrene, but is not limited to the disclosed ones.

[0085] In this case, the plurality of functional groups may be provided in a state of being expanded by chemical bonds (a, a', a'',...) (b, b', b'',...). In this case, the plurality of functional groups may be provided by linking molecules of the same or different structures to each other regardless of the structure.

[0086] According to one embodiment, the functional groups participating in chemical bonding may be electron-rich groups or electron-deficient groups.

[0087] According to another embodiment, the functional group participating in the chemical bond can be provided as a molecule acting as an electron donor or an electron acceptor.

[0088] Referring again to FIG. 2, the thermal stability determination apparatus can obtain a molecular structure using particle information (S3000).

[0089] More specifically, the thermal stability determination apparatus may obtain an energy-optimized molecular structure using at least one particle information. For example, the thermal stability determination apparatus may obtain an energy-optimized molecular structure using one of a first principles method, a semi-empirical method, or an empirical method based on the particle information. Here, the energy-optimized molecular structure may be defined as a stable molecular structure having a minimum energy close to the ground state.

[0090] In other words, the thermal stability determination apparatus can generate at least one derivative based on at least one particle information. According to an embodiment, the thermal stability determination apparatus can generate at least one derivative by adding at least one functional group to the core portion.

[0091] According to another embodiment, the thermal stability determining device can modify at least one functional group located on the core moiety to generate at least one derivative.

[0092] According to yet another embodiment, the thermal stability determining device can remove at least one functional group located on the core moiety to generate at least one derivative.

[0093] According to yet another embodiment, the thermal stability determining device can modify the chemical bond position of at least one functional group located on the core moiety to generate at least one derivative.

[0094] Thereafter, the thermal stability determination device can select a molecular structure of a derivative that is energy optimized from among the at least one obtained derivative.

[0095] Thereafter, the thermal stability determination apparatus can obtain structural information from the selected molecular structure (S5000).

[0096] According to an embodiment, the structural information may include Radius of Gyration (Rg) and Asphericity (As).

[0097] FIG. 4 is a flow diagram illustrating a step of acquiring structural information in the thermal stability determination method according to the embodiment of the present invention.

[0098] Referring to FIG. 4, the thermal stability determination apparatus can calculate a gyration tensor from a molecular structure (S5100).

[0099] Here, the rotation tensor may be a physical quantity that mathematically represents the position, direction, shape, movement, and transformation of any one target object in a coordinate space.

[0100] According to an embodiment, the rotation tensor can be expressed in terms of atomic mass and position vectors as shown in the following [Equation 1].

[0101]

number

[0102] Then, the thermal stability determination device can convert the rotation tensor into a matrix form as shown in the following [Equation 2].

[0103]

number

[0104] The thermal stability determination apparatus can then calculate structural information including the radius of gyration and asphericity from the gyration tensor (S5500).

[0105] More specifically, the rotation tensor transformed into a matrix can be diagonalized as shown in the following [Equation 3].

[0106]

number

[0107] This allows the thermal stability determination device to calculate the eigenvalues ​​(L1, L2, L3) of the eigenvectors from the matrix-arranged rotation tensor (S5510).

[0108] Thereafter, the thermal stability determination device can calculate the radius of gyration using the eigenvalues ​​(L1, L2, L3) of the gyration tensor as shown in [Equation 4] and [Equation 5] (S5530).

[0109]

number

[0110]

number

[0111] In addition, the thermal stability determination device can calculate the asphericity (As) using the eigenvalues ​​(L1, L2, L3) of the rotation tensor as shown in the following [Equation 6] (S5550).

[0112]

number

[0113] Referring again to FIG. 2, the thermal stability determination apparatus can determine the thermal stability of the target substance based on the structural information (S7000).

[0114] According to one embodiment, the thermal stability determination device can compare the structural information with a threshold value to determine the thermal stability of the target substance.

[0115] More specifically, the thermal stability determination device can determine the thermal stability of the target substance when the radius of gyration is equal to or less than a first threshold value and the non-sphericity is equal to or less than a second threshold value.

[0116] According to another embodiment, the thermal stability determination device can input the structural information into an already trained learning model to determine the thermal stability of the target substance.

[0117] FIG. 5 is a flow diagram illustrating a method of determining thermal stability using a previously trained learning model in a thermal stability determination method according to an embodiment of the present invention.

[0118] Referring to FIG. 5, as described above, the thermal stability determination device can input the structural information into a previously trained learning model to determine the thermal stability of the target substance (S7100).

[0119] More specifically, the thermal stability determination device may input at least one of the radius of gyration and the asphericity of the target material to a previously trained learning model, and output the presence or absence of thermal stability of the target material. For example, the thermal stability determination device may input both the radius of gyration and the asphericity to a previously trained learning model, and output the presence or absence of thermal stability.

[0120] Here, the already-trained learning model may be a model that has been machine-learned using at least one piece of experimental data from a thermal stability experiment as learning data.

[0121] Thereafter, the thermal stability determination apparatus may store at least one result data obtained from the already trained learning model in a separate database, and may update the learning model based on the result data (S7500).

[0122] FIG. 6 is an image of organic thin film deposition for a thermal stability experiment according to a comparative example of the present invention.

[0123] 6, in the thermal stability experiment, the target material may be coated on a substrate to form a thin film. For example, the target material may be coated on a substrate through a deposition process or a solution process to form a thin film.

[0124] Here, the substrate may include a partition C surrounding the upper portion A. Thus, in a thermal stability experiment, the target material may be coated only on the portion A to form a thin film.

[0125] Here, the partition C is configured to physically separate and divide a portion of the substrate A into an outer region B other than the portion of the substrate A, and the target substance cannot diffuse between the two regions and invade therebetween. However, components of the target substance may be detected in the outer region where the target substance is not coated due to evaporation or scattering caused by high temperatures.

[0126] Accordingly, the thermal stability test may be conducted by gradually increasing the temperature of a thin film in which the target material is coated in a limited area A, and checking whether the target material is detected in other areas except the limited area due to evaporation or scattering. In other words, the thermal stability test may be conducted based on whether or not the evaporation or scattering phenomenon occurs due to temperature.

[0127] Thus, the learning model may be a model trained using structural information and experimental results of at least one target substance, the presence or absence of which is determined by a thermal stability experiment result, as learning data, where the structural information may include at least one of the radius of gyration and the asphericity of the target substance, as described above.

[0128] The thermal stability determination apparatus and method according to the embodiment of the present invention have been described above.

[0129] A verification experiment of a thermal stability determination device according to an experimental example of the present invention will be described below.

[0130] (First verification experiment of the thermal stability determination device) The thermal stability determination device according to the embodiment of the present invention was verified using a thermal stability experiment for learning the above-mentioned learning model.

[0131] More specifically, at least one target substance consisting of a core portion and a functional group is prepared for the verification of the thermal stability determination device. In this case, the at least one target substance may be a derivative.

[0132] Then, as in the thermal stability experiment shown in FIG. 6, a number of thin films were produced by coating each of the target materials.

[0133] The temperature of the thin film was then gradually increased from a low temperature of 145°C or less, to a medium temperature of 150°C, to a high temperature of 160°C or more, and the outer region of each thin film was inspected to see if the target substance was detected.

[0134] The radius of gyration and asphericity of each of the target materials were then calculated.

[0135] FIG. 7 is a graph showing experimental results of thermal stability at different temperatures according to the radius of gyration and asphericity of each of a plurality of target materials, according to a first experimental example of the present invention.

[0136] Referring to Figures 6 and 7, the experimental results show that when the temperature of the thin film is 150°C or higher, the target material detected in the outer region B on each substrate is concentrated in the first region circled 1 on the graph of Figure 7, where the x-axis represents radius of gyration information and the y-axis represents asphericity information.

[0137] It can also be seen that when the temperature of the thin film is 145° C. or lower, the target substance detected in the outer region B on each substrate is concentrated in the second region circled 2 on the graph of FIG.

[0138] Therefore, it can be confirmed that the thermal stability of a target substance can be determined from its radius of gyration and non-sphericity information.

[0139] According to one embodiment, when the radius of gyration of the target material exceeds a first threshold and the asphericity exceeds a second threshold, as shown in the first region circle 1 on the graph of Figure 7, it can be confirmed that the thermal stability is high.

[0140] According to another embodiment, when the radius of gyration of the target material is below a first threshold and the asphericity is below a second threshold, as shown in the second region circle 2 on the graph of Figure 7, it can be confirmed that the thermal stability is low.

[0141] (Second verification experiment of the thermal stability judgment device) For thermal stability experiments, several anthracene derivatives were prepared, whose core moiety is an anthracene molecule and which contain benzene, naphthalene, and dibenzofuran particle information as functional groups.

[0142] More specifically, three types of anthracene derivatives were prepared in which a divalent phenylene group, a divalent naphthalene group, and a monovalent dibenzofuranyl group were linked to a divalent anthracene core molecule at different positions.

[0143] Then, as in the first verification experiment, individual thin films were produced using the above-mentioned derivatives as the target substances, and the temperature of the thin films was gradually increased from a low temperature of below 145°C, to a medium temperature of 150°C, to a high temperature of above 160°C, while checking whether the target substance was detected in the outer region of each thin film.

[0144] The radius of gyration and asphericity of each of the target materials were then calculated.

[0145] FIG. 8 is an image showing the binding position information of particle information of a target substance for verifying thermal stability in the second experimental example of the present invention, and FIG. 9 is an image showing the experimental results of the thermal stability of a target substance by adjusting the binding position of a functional group.

[0146] Referring to FIG. 8 and FIG. 9, the target substance is provided as first to third derivatives in which benzene, naphthalene and dibenzofuran molecules are linked at different binding positions.

[0147] Here, the first derivative is a derivative in which, based on the anthracene molecule which is the core portion, the anthracene molecule No. 1 is bonded to the dibenzofuran molecule No. 3, and the anthracene molecule No. 2 is bonded to the naphthalene molecule No. 1 at the para position of the benzene.

[0148] The second derivative is a derivative in which, based on the anthracene molecule which is the core portion, the anthracene molecule No. 1 is bonded to the dibenzofuran molecule No. 2, and the anthracene molecule No. 2 is bonded to the naphthalene molecule No. 1 at the para position of the benzene.

[0149] The third derivative is a derivative in which, based on the anthracene molecule which is the core portion, the anthracene molecule No. 1 is bonded to the dibenzofuran molecule No. 3, and the anthracene molecule No. 2 is bonded to the naphthalene molecule No. 2 at the para position of the benzene.

[0150] In other words, the first derivative and the second derivative are provided so that the bonding positions between the anthracene molecule as the core moiety and the dibenzofuran molecule as the functional group are different from each other.

[0151] In addition, the first derivative and the third derivative are provided such that the bonding positions of the benzene linked to the anthracene molecule as the core portion and the naphthalene molecule as the functional group are different from each other.

[0152] The second and third derivatives are provided so that the binding positions of the dibenzofuran and naphthalene molecules, which are functional groups linked to the anthracene molecule, which is the core portion, are different from each other.

[0153] In addition, through a thermal stability experiment, it was confirmed that the first derivative evaporated or scattered at temperatures below 145° C., and was therefore determined to have low thermal stability (NG).

[0154] On the other hand, the second and third derivatives were confirmed to have high thermal stability (OK) since evaporation or scattering occurred at temperatures above 165°C and 150°C, respectively.

[0155] In other words, it can be confirmed through the second experiment of the present invention that the thermal stability can be improved even when only the bonding position of the functional group is changed.

[0156] Therefore, the thermal stability determination apparatus and method according to an embodiment of the present invention can determine the thermal stability of a target material without conducting a separate experiment by acquiring particle information of the target material and measuring the radius of gyration and asphericity according to the binding position of at least one molecule.

[0157] As a result, the thermal stability determination apparatus and method can easily adjust the binding positions and binding structures of the molecular components of a target substance and thereby test the thermal stability, and can also be usefully used in a technique for designing the molecular structure of a target substance having thermal stability.

[0158] Furthermore, for example, the thermal stability determination apparatus and method may be applied to any electronic device including an organic light emitting device (OLED) and may be used in combination with an apparatus for determining the cause of a quality abnormality occurring in the electronic device or monitoring its lifespan by inspecting the thermal stability of a target material in an organic thin film layer of the organic light emitting device. FIG. 10 is a graph showing the thermal stability distribution according to the radius of rotation of multiple organic materials according to a second experimental example of the present invention, and FIG. 11 is a graph showing the thermal stability distribution according to the asphericity of multiple organic materials.

[0159] 10 and 11, the thermal stability distribution according to the radius of gyration and the thermal stability distribution according to the asphericity were measured for the first to third derivatives according to the second experimental example of the present invention.

[0160] As a result of analyzing the second experimental results of the first to third derivatives in terms of the thermal stability distribution against the radius of gyration, it is confirmed that the first to third derivatives are clearly distinguished from those with low thermal stability, but it is difficult to clearly distinguish their thermal stability at high temperatures.

[0161] In addition, the analysis of the second experimental results of the first to third derivatives in terms of the thermal stability distribution against non-sphericity confirms that it is difficult to clearly distinguish the thermal stabilities of the first to third derivatives in the high temperature region.

[0162] In other words, the thermal stability determination apparatus and method according to an embodiment of the present invention can provide a thermal stability determination apparatus and method with improved accuracy by reflecting both the radius of gyration and asphericity information as structural information from the particle information of the target material.

[0163] The thermal stability determination apparatus and method according to the embodiments and experimental examples of the present invention have been described above.

[0164] The thermal stability determination device and method according to the embodiments and experimental examples of the present invention input particle information constituting a target substance to obtain a molecular structure, obtain structural information from the molecular structure, and determine the thermal stability of the target substance using the structural information, thereby making it possible to easily determine the thermal stability of the target substance without separate experiments, and enabling new molecular design and high-speed selection of candidate substances, thereby providing the expected effects of high speed, high accuracy, and low cost.

[0165] The operation of the method according to the embodiment and the experimental example of the present invention can be embodied as a computer readable program or code in a computer readable recording medium. The computer readable recording medium includes all kinds of recording devices in which data that can be read by a computer system is stored. In addition, the computer readable recording medium can be distributed to computer systems connected through a network, and the computer readable program or code can be stored and executed in a distributed manner.

[0166] Additionally, the computer readable recording medium may include a hardware device specially configured to store and execute program instructions, such as a ROM, a RAM, a flash memory, etc. The program instructions may include not only machine code, such as produced by a compiler, but also high-level language code that can be executed by a computer using an interpreter, etc.

[0167] Some aspects of the invention have been described in the context of an apparatus, but it may also be presented in terms of a corresponding method, where a block or apparatus corresponds to a method step or a feature of a method step. Similarly, aspects described in the context of a method may be presented in terms of a corresponding block or item or feature of a corresponding apparatus. Some or all of the method steps may be performed by (or using) a hardware apparatus, such as, for example, a microprocessor, a programmable computer, or an electronic circuit. In some embodiments, one or more of the most important method steps may be performed by such an apparatus.

[0168] Although the present invention has been described with reference to preferred embodiments thereof, those skilled in the art will understand that various modifications and variations of the present invention can be made without departing from the spirit and scope of the present invention as set forth in the following claims. [Explanation of symbols]

[0169] 100: Memory 200: Processor 300: Transmitter / receiver 400: Input interface device 500: Output interface device 600: Storage device 700: Bus

Claims

1. An apparatus for determining the thermal stability of a target substance, comprising: memory; and a processor for executing at least one instruction in the memory; The at least one instruction: An instruction to obtain particle information constituting the target material; instructions for obtaining a molecular structure using the particle information; instructions for obtaining structural information from the molecular structure; and and instructions for determining the thermal stability of the target substance using the structural information.

2. The instruction for obtaining a molecular structure using the particle information includes:

2. The thermal stability determination apparatus of claim 1, further comprising instructions for using said particle information to obtain an energy optimized molecular structure.

3. The instructions for obtaining the molecular structure include: The thermal stability determination device of claim 2, further comprising instructions for obtaining an energy-optimized molecular structure using any one of first principles, semi-empirical, or empirical methods based on the particle information.

4. The particle information is The thermal stability determination apparatus of claim 1 , comprising atomic and molecular information of the target substance.

5. The particle information is 2. The thermal stability determination device according to claim 1, comprising a core moiety constituting the target substance, and at least one functional group bonded to the core moiety and replaceable with at least one derivative.

6. The structural information is 2. The thermal stability determination device of claim 1, further comprising at least one of a radius of gyration (Rg) and an asphericity (As).

7. The instructions for obtaining structural information from the molecular structure include: instructions for calculating a Gyration Tensor from the molecular structure; and 2. The thermal stability determination apparatus of claim 1, further comprising instructions for calculating the structural information including at least one of a radius of gyration and a non-sphericity from the gyration tensor.

8. The rotation tensor is 8. The thermal stability determination device according to claim 7, wherein the matrix is ​​composed of masses and position vectors of atoms.

9. The instruction for calculating the structural information includes: A command to diagonalize the rotation tensor and express it as eigenvalues ​​(L1, L2, L3, Eigenvalues); instructions to calculate the radius of gyration using eigenvalues ​​of the rotation tensor; and 9. The apparatus of claim 8, further comprising instructions for calculating the non-sphericity using eigenvalues ​​of the rotation tensor.

10. The instructions for determining thermal stability of the target material include: The thermal stability determination apparatus of claim 1 , further comprising instructions for comparing the structural information to a threshold value to determine the thermal stability of the target substance.

11. The instructions for determining thermal stability of the target material include: instructions for determining that the material has high thermal stability if the radius of gyration and the non-sphericity exceed a first threshold and a second threshold, respectively; and The thermal stability determination device of claim 10 , further comprising instructions for determining that the thermal stability of the target material is low if the radius of gyration and the asphericity are less than or equal to the first threshold and the second threshold, respectively.

12. The instructions for determining thermal stability of the target material include: The thermal stability determination device according to claim 1 , further comprising an instruction for inputting the structural information into an already trained learning model to determine the thermal stability of the target substance.

13. The already trained learning model is The thermal stability determination device according to claim 12, which is a model obtained by machine learning using at least one piece of experimental data from a thermal stability experiment as learning data.

14. The instructions for determining thermal stability of the target material include: The thermal stability determination apparatus of claim 12, further comprising instructions for storing the thermal stability determination result data in a database.

15. The instructions for determining thermal stability of the target material include: The thermal stability determination apparatus of claim 14 , further comprising instructions for retraining the learning model using at least one result data stored in the database.

16. The target substance is The thermal stability determining device according to claim 1 , which is applied to an organic thin film layer of an organic light emitting diode (OLED).

17. A method for determining thermal stability of a target substance, comprising the steps of: A step of acquiring particle information constituting the target material; obtaining a molecular structure using the particle information; obtaining structural information from the molecular structure; and A thermal stability determination method comprising a step of determining the thermal stability of the target substance using the structural information.

18. The step of obtaining a molecular structure using the particle information includes:

20. The method of claim 17, further comprising the step of using said particle information to obtain an energy optimized molecular structure.

19. The step of obtaining the molecular structure includes:

20. The thermal stability determination method of claim 18, further comprising a step of obtaining an energy-optimized molecular structure using any one of first principles, semi-empirical, or empirical methods based on the particle information.

20. The particle information is 20. The method of claim 17, comprising atomic and molecular information of the target substance.

21. The particle information is The method for determining thermal stability according to claim 17, comprising a core moiety constituting the target substance and at least one functional group bonded to the core moiety and replaceable with at least one derivative.

22. The structural information is 20. The thermal stability determination method of claim 17, comprising at least one of Radius of Gyration (Rg) and Asphericity (As).

23. The step of obtaining structural information from the molecular structure includes: Calculating a Gyration Tensor from the molecular structure information; and 20. The method of claim 17, further comprising the step of calculating the structural information including at least one of a radius of gyration and a non-sphericity from the gyration tensor.

24. The rotation tensor is 24. The thermal stability determination method according to claim 23, wherein the matrix is ​​composed of atomic masses and position vectors.

25. The step of calculating the structural information includes: A step of diagonalizing the rotation tensor and expressing it in eigenvalues ​​(L1, L2, L3, Eigenvalues); calculating the radius of gyration using the eigenvalues ​​of the gyration tensor; and 25. The method of claim 24, further comprising the step of calculating the asphericity using eigenvalues ​​of the rotation tensor.

26. The step of determining the thermal stability of the target substance includes:

20. The method of claim 17, further comprising the step of comparing the structural information with a threshold to determine the thermal stability of the target substance.

27. The step of determining the thermal stability of the target substance includes: determining that the material has high thermal stability if the radius of gyration and the non-sphericity exceed a first threshold and a second threshold, respectively; and 27. The thermal stability determination method according to claim 26, further comprising the step of determining that the thermal stability of the target material is low if the radius of gyration and the asphericity are equal to or less than the first threshold and the second threshold, respectively.

28. The step of determining the thermal stability of the target substance includes: The thermal stability determination method according to claim 17, further comprising the step of inputting the structural information into an already trained learning model to determine the thermal stability of the target substance.

29. The already trained learning model is The thermal stability judgment method according to claim 28, which is a model obtained by machine learning using at least one experimental data from a thermal stability experiment as learning data.

30. The step of determining the thermal stability of the target substance includes:

30. The thermal stability determination method of claim 28, further comprising the step of storing the thermal stability determination result data in a database.

31. The step of determining the thermal stability of the target substance includes: The thermal stability determination method of claim 30, further comprising the step of retraining the learning model using at least one result data stored in the database.

32. The target substance is The thermal stability determination method according to claim 17, which is applied to an organic thin film layer of an organic light emitting diode (OLED).

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