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 particularly to a thermal stability determination device and method for determining the thermal stability of a target substance from molecular structure information. [Background technology]

[0003] Organic Light Emitting Diodes (OLED) are devices that emit light by themselves 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, i.e., a multi-layer organic thin film is formed between the anode and the cathode.

[0005] Generally, 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 high temperature fluidity and diffusion of material into adjacent pixel regions may occur, which may result in a decrease 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 the 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 the thin film to be actually manufactured and evaluated through experiments, which is time-consuming and expensive. Summary of the Invention [Problem to be solved by the invention]

[0010] SUMMARY OF THE INVENTION 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 INVENTION 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 object, one embodiment of the present invention provides a thermal stability determination device that 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 determine 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 first principles, semi-empirical, or empirical methods based on the particle information.

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

[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 asphericity (As).

[0018] Meanwhile, the command to acquire 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 made up of the mass and position vectors of atoms.

[0020] In addition, the command to calculate at least one of the radius of gyration and the 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 instruction to determine the thermal stability of the target substance may include an instruction to compare the structural information with a threshold value to determine the thermal stability of the target substance.

[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 and a second threshold, 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 and the second threshold, 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 training 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 instruction to determine the thermal stability of the target substance may further include an instruction to retrain 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] To achieve the above-mentioned object, a thermal stability determination method performed by a thermal stability determination device according to 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 determining the thermal stability of the target substance using the structural information.

[0029] Here, the step of obtaining a molecular structure using the particle information may include the step of 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 information and molecular information of the target substance.

[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 made up of the mass 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 and a second threshold, 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 and the second threshold, respectively.

[0039] Furthermore, the step of determining the thermal stability of the target substance may include the 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 training 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). [Effects 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. This makes it possible to easily determine the thermal stability of a target substance without a separate experiment, and enables new molecular design and high-speed selection of candidate substances, thereby providing the expected effects of high speed, high accuracy, and low cost. [Brief explanation 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; [Figure 2] 1 is a flow chart of a thermal stability determination method performed by a processor of a thermal stability determination device according to an embodiment of the present invention; [Figure 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] 1 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. [Figure 5] 1 is a flow chart illustrating a method for determining thermal stability using a previously trained learning model, among methods for determining thermal stability according to an embodiment of the present invention. [Figure 6] 10 is an image of organic thin film deposition for a thermal stability experiment according to a comparative example of the present invention. [Figure 7] 10 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] 10 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] 10 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] 10 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] 10 is a graph showing the thermal stability distribution of multiple organisms according to the second experimental example of the present invention, depending on the non-sphericity. DETAILED DESCRIPTION OF THE INVENTION

[0046] Since the present invention can be modified in various ways and can have 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 the specific embodiments, but rather to include all modifications, equivalents, and alternatives within the spirit and technical scope of the present invention.

[0047] Like reference numerals are used to refer to like elements throughout the various drawings.

[0048] Terms such as "first," "second," "A," and "B" may be used to describe various components, but the components should not be limited by these terms. These terms are used only to distinguish one component from another. For example, a first component may be termed a "second component," and similarly, a second component may be termed 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 is understood that the component may be directly coupled or connected to the other component, but that there may be other components in between. Conversely, when a component is referred to as being "directly coupled" or "directly connected" to another component, it is understood that there are no other components in between.

[0050] The terms used in this application are merely used to describe specific embodiments and are not intended to limit the present invention. The singular expressions include the plural expressions unless the context clearly indicates otherwise. It should be understood that in this application, the terms "comprise" or "have" are intended to specify the presence of features, numbers, steps, operations, components, parts, or combinations thereof described in the specification, and do not 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 this invention pertains. 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 Preferred embodiments of the present invention will now 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 substance.

[0055] According to an embodiment, a thermal stability determining apparatus can be used to select materials for organic thin film layers 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 determine whether the organic material is thermally stable. As a result, the thermal stability determining apparatus can determine materials for the organic thin film layers of an organic light emitting device (OLED) based on the thermal stability information of the organic material.

[0056] To explain the thermal stability determination device according to an embodiment of the present invention in more detail by hardware configuration, the thermal stability determination device may include a memory 100, a processor 200, a transceiver 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 device are connected by a bus 700 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 configured with 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 configured with 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 first principles, semi-empirical, or empirical methods based on the particle information.

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

[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 asphericity (As).

[0066] Meanwhile, the command to acquire 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 made up of the mass and position vectors of atoms.

[0068] In addition, the command to calculate at least one of the radius of gyration and the 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 instruction to determine the thermal stability of the target substance may include an instruction to compare the structural information with a threshold value to determine the thermal stability of the target substance.

[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 and a second threshold, 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 and the second threshold, 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 training 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 instruction to determine the thermal stability of the target substance may further include an instruction to retrain 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, the thermal stability determination method performed by the operation of the processor in the thermal stability determination apparatus will now be described.

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

[0080] 2, the thermal stability determination apparatus according to the embodiment of the present invention can acquire 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 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 device 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 the target substance whose thermal stability is to be determined. For example, if the target substance is an organic substance, a user may input molecular information of the organic substance into the thermal stability determination apparatus.

[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') bonded to the core moiety and replaceable 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, benzotetraphene, and benzo(a)pyrene, but is not limited thereto.

[0085] In this case, the plurality of functional groups may be provided in an expanded state (a, a', a'', ...) (b, b', b'', ...) by chemical bonding. 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 their structures.

[0086] According to one embodiment, the functional groups that participate 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 that acts 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 acquire an energy-optimized molecular structure using at least one particle information. For example, the thermal stability determination apparatus may acquire an energy-optimized molecular structure using one of a first-principles, semi-empirical, or 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 determining device can generate at least one derivative based on at least one particle information. According to one embodiment, the thermal stability determining device 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 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 another embodiment, the thermal stability determining device can change the chemical bonding 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 the at least one derivative obtained.

[0095] Thereafter, the thermal stability determination apparatus can acquire 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 chart illustrating a step of acquiring structural information in the thermal stability determination method according to an 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 substance in a coordinate space.

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

[0101]

number

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

[0103]

number

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

[0105] More specifically, the rotation tensor converted 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 matrixed 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 in [Equation 4] and [Equation 5] (S5530).

[0109]

number

[0110]

number

[0111] Furthermore, 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 back to FIG. 2, the thermal stability determination device 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 chart illustrating a method for determining thermal stability using a previously trained learning model, among methods for determining thermal stability 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 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 thermal stability of the target material.

[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 training data.

[0121] Thereafter, the thermal stability determination device may store at least one result data acquired from the already trained learning model in a separate database and 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 first coated on a substrate to form a thin film, for example, by a deposition process or a solution process.

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

[0125] Here, the partition C is configured to physically separate and divide a portion of the substrate area A from the outer area B excluding this area, and the target substance cannot diffuse between the two areas and invade. However, due to evaporation or scattering caused by high temperatures, components of the target substance may be detected in the outer area where the target substance is not coated.

[0126] Accordingly, the thermal stability test may be conducted by gradually increasing the temperature of a thin film in which the target substance is coated only in a partial region A, and checking whether the target substance is detected in other regions excluding the partial region due to evaporation or scattering. In other words, the thermal stability test may be conducted based on whether or not evaporation or scattering occurs due to temperature.

[0127] The learning model may be a model trained based on at least one target substance whose thermal stability has been determined based on a thermal stability experiment result, using structural information of the target substance and the experimental results as learning data, where the structural information may include at least one of the radius of gyration and 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] Below, a verification experiment of a thermal stability determination device according to an experimental example of the present invention will be described.

[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 the thermal stability experiment for learning the learning model described above.

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

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

[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 the 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 the first experimental example of the present invention.

[0136] Referring to Figures 6 and 7, the experimental results show that when the thin film temperature 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 in Figure 7, where the x-axis represents radius of gyration information and the y-axis represents asphericity information.

[0137] Furthermore, when the temperature of the thin film is 145° C. or less, it can be seen that the target substance detected in the outer region B on each substrate is concentrated in the second region circled 2 on the graph in 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 determination device) For thermal stability experiments, several anthracene derivatives were prepared, each containing an anthracene core molecule and benzene, naphthalene, and dibenzofuran functional groups.

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

[0143] Then, as in the first verification experiment, individual thin films were produced using the above-mentioned derivatives as target substances, and the temperature of the thin films was 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 could be detected.

[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 the 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 the target substance by adjusting the binding position of the functional group.

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

[0147] Here, the first derivative is a derivative in which, based on the anthracene molecule that is the core part, 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 as the core, 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 that is the core part, 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 of 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 so 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] Furthermore, 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, it was confirmed that the second and third derivatives evaporated or scattered at temperatures above 165°C and 150°C, respectively, and were therefore confirmed to have high thermal stability (OK).

[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 device and method can easily adjust the binding positions and binding structures of molecular components of a target substance and thereby test the thermal stability, and can also be usefully used in techniques for designing the molecular structure of a target substance that has thermal stability.

[0158] Furthermore, for example, the thermal stability determination device and method can be applied to any electronic device including an organic light emitting device (OLED) and can be used in combination with a device that checks the thermal stability of a target material in an organic thin film layer of the organic light emitting device to identify the cause of a quality abnormality in the electronic device or monitor its lifespan. Figure 10 is a graph showing the thermal stability distribution of multiple organic materials according to the second experimental example of the present invention, depending on the radius of gyration, and Figure 11 is a graph showing the thermal stability distribution of multiple organic materials according to the asphericity.

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

[0160] The second experimental results of the first to third derivatives were analyzed in terms of the thermal stability distribution against the radius of gyration. As a result, it was confirmed that the first to third derivatives were clearly distinguished as having low thermal stability, but that it was difficult to clearly distinguish their thermal stability at high temperatures.

[0161] Furthermore, the results of the second experiment on the first to third derivatives were analyzed in terms of the thermal stability distribution with respect to non-sphericity, and it was confirmed that it is difficult to clearly distinguish the thermal stabilities of the first to third derivatives in the high temperature range.

[0162] In other words, the thermal stability assessment device and method according to an embodiment of the present invention can provide a thermal stability assessment device 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 determining device and method according to the embodiment 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. This makes it possible to easily determine the thermal stability of a target substance without a separate experiment, and enables 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 operations of the methods according to the embodiments and experimental examples of the present invention can be embodied as a computer-readable program or code on 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 among computer systems connected via a network, so that the computer-readable program or code can be stored and executed in a distributed manner.

[0166] Furthermore, 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 language code, such as that 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 they may also be described in terms of a corresponding method, where a block or apparatus corresponds to a method step or feature of a method step. Similarly, aspects described in the context of a method may be described 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 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 above with reference to preferred embodiments, 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: Transmitting / receiving device 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 acquire 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 instructions for determining the thermal stability of the target substance using the structural information; The particle information is The target substance comprises a core moiety and at least one functional group bonded to the core moiety, The structural information is Radius of Gyration (Rg) and Asphericity (As), The instructions for obtaining the molecular structure include: instructions for modifying the chemical bonding position of at least one of the functional groups located on the core moiety to produce at least one derivative; and The thermal stability determination device includes instructions for obtaining a molecular structure of a target derivative that is energy optimized among the at least one derivative.

2. The instruction for obtaining a molecular structure using the particle information is 2. The thermal stability determination apparatus of claim 1, further comprising instructions for using the particle information to obtain an energy-optimized molecular structure.

3. The instructions for obtaining the molecular structure of the target derivative include: The thermal stability determination device of claim 1, further comprising instructions for obtaining the molecular structure of the target derivative using any one of first principles, semi-empirical, or empirical methods.

4. The instructions for obtaining structural information from the molecular structure include: an instruction to calculate a Gyration Tensor from the molecular structure; and 2. The thermal stability determination apparatus of claim 1, further comprising instructions for calculating the radius of gyration and the asphericity from the gyration tensor.

5. The rotation tensor is 5. The thermal stability determination device according to claim 4, wherein the matrix is ​​made up of atomic masses and position vectors.

6. The instruction to calculate the structural information is An instruction to diagonalize the rotation tensor and express it as eigenvalues ​​(L1, L2, L3, Eigenvalues); instructions to calculate the radius of gyration using the eigenvalues ​​of the rotation tensor; and 6. The thermal stability determination apparatus of claim 5, further comprising instructions for calculating the non-sphericity using eigenvalues ​​of the rotation tensor.

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

8. The instruction for determining the thermal stability of the target substance comprises: instructions for determining that the target material has high thermal stability if the radius of gyration and the asphericity exceed a first threshold and a second threshold, respectively; and The thermal stability determination device according to claim 7 , further comprising instructions for 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.

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

10. The already trained learning model is 10. The thermal stability determination device according to claim 9, wherein the model is a machine learning model using at least one piece of experimental data from a thermal stability experiment as learning data.

11. The instructions for determining the thermal stability of the target substance include: The thermal stability determination device of claim 9 , further comprising an instruction to input the structural information into the already-trained learning model and store the thermal stability determination result data in a database.

12. The instructions for determining the thermal stability of the target substance include: The thermal stability determination device according to claim 11 , further comprising an instruction to retrain the learning model using at least one thermal stability determination result data stored in the database.

13. 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).

14. A method for determining thermal stability of a target substance, comprising: 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 using the structural information to determine the thermal stability of the target substance; The particle information is The target substance comprises a core moiety and at least one functional group bonded to the core moiety, The structural information is Radius of Gyration (Rg) and Asphericity (As), The step of obtaining the molecular structure includes: modifying the chemical bonding position of at least one of the functional groups located on the core moiety to produce at least one derivative; and A method for determining thermal stability, comprising the step of obtaining and generating a molecular structure of a target derivative in which energy is optimized among the at least one derivative.

15. The step of obtaining the molecular structure of the target derivative comprises: The thermal stability determination method of claim 14, comprising the step of obtaining the molecular structure of the target derivative using any one of first principles, semi-empirical, or empirical methods.

16. The step of obtaining structural information from the molecular structure includes: Calculating a Gyration Tensor from the molecular structure information; and The method of claim 14, further comprising calculating the radius of gyration and the asphericity from the gyration tensor.

17. The rotation tensor is 17. The thermal stability determination method according to claim 16, wherein the matrix is ​​composed of atomic masses and position vectors.

18. The step of calculating 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 18. The method of claim 17, further comprising calculating the non-sphericity using eigenvalues ​​of the rotation tensor.

19. The step of determining the thermal stability of the target substance includes: The method of claim 14 , further comprising the step of comparing the structural information with a threshold value to determine the thermal stability of the target substance.

20. The step of determining the thermal stability of the target substance comprises: determining that the target material has high thermal stability if the radius of gyration and the asphericity exceed a first threshold and a second threshold, respectively; and 20. The thermal stability determination method according to claim 19, further comprising a step of determining that the thermal stability of the target substance is low if the radius of gyration and the asphericity are equal to or less than the first threshold and the second threshold, respectively.

21. The step of determining the thermal stability of the target substance includes: The thermal stability determination method according to claim 14, further comprising the step of inputting the structural information into an already trained learning model to determine the thermal stability of the target substance.

22. The already trained learning model is The thermal stability determination method according to claim 21, wherein the model is a machine learning model using at least one piece of experimental data from a thermal stability experiment as learning data.

23. The step of determining the thermal stability of the target substance includes: The thermal stability determination method according to claim 21 , further comprising the step of inputting the structural information into the already-trained learning model and storing the thermal stability determination result data in a database.

24. The step of determining the thermal stability of the target substance includes: The thermal stability determination method according to claim 23, further comprising the step of re-learning the learning model using at least one thermal stability determination result data stored in the database.

25. The target substance is The thermal stability determination method according to claim 14, which is applied to an organic thin film layer of an organic light emitting diode (OLED).

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