Method and device for forming a three-dimensional electrode structure and method and device for computing a shape parameter of a three-dimensional

Abstract

The invention relates to a method and an apparatus for forming a three-dimensional electrode structure, and to a method and an apparatus for calculating a shape parameter of a three-dimensional electrode structure thus formed. A method for forming a three-dimensional electrode structure according to an embodiment of the present invention may comprise: a coating process step in which a coating process simulator determines dimensions of domains and voxels based on design parameters input for the three-dimensional electrode structure, and forming an active material, a conductive additive and binder (CBD) and a current collector within the domain using the design parameters; and a rolling process step in which a rolling process simulator simulates a rolling process of the domain and corrects a structural deformation error of the rolled domain using machine parameters input for the three-dimensional electrode structure.

Description

Technical Field

[0001] Cross-references to related applications

[0002] This application claims priority and benefit to Korean Patent Application No. 10-2023-0163658, filed on November 22, 2023, with the Korean Intellectual Property Office, the entire contents of which are incorporated herein by reference.

[0003] The present invention relates to a method and apparatus for generating a three-dimensional electrode structure, and a method and apparatus for calculating the shape parameters of the generated three-dimensional electrode structure. Background Technology

[0004] Digital twin technology is a technique that creates a virtual twin of a real-world object in a computer and predicts outcomes by simulating scenarios that might occur in the real world. Digital twin technology can be used in the research and development of secondary batteries.

[0005] In other words, by using digital twin technology to model the three-dimensional electrode structure of a secondary battery in a virtual computer space and verifying the characteristics of the generated three-dimensional electrode structure, the cost and time required for actual secondary battery manufacturing processes can be reduced. In this regard, Korean Patent Application Publication No. 10-2021-0063821 discloses a "method for modeling a three-dimensional electrode structure using digital twin technology".

[0006] It should be noted that the shape of the electrode structure can be changed according to the design and manufacturing process of the battery cell and electrodes. However, the problem with the above method is that it cannot generate a structure that reflects the deformation of the cell electrodes caused by the design and manufacturing process of the battery cell and electrodes, thus lacking practicality. Summary of the Invention

[0007] Technical issues

[0008] This invention seeks to provide an apparatus and method for generating a three-dimensional electrode structure by taking into account the design and manufacturing process conditions of the battery cell and cell electrodes, and for calculating the shape parameters of the generated three-dimensional electrode structure.

[0009] Technical solution

[0010] A method for generating a three-dimensional electrode structure according to an exemplary embodiment of the present invention may include the following steps: a coating process step in which a coating process simulator determines the dimensions of a domain and a voxel based on design parameters input for the three-dimensional electrode structure, and uses the design parameters to generate an active material, a conductive additive and a binder (CBD), and a current collector in the domain; and a calendering process step in which a calendering process simulator simulates the rolling process of the domain using mechanical parameters input for the three-dimensional electrode structure, and corrects for structural deformation errors in the rolled domain.

[0011] The coating process may further include the following steps: repeatedly generating the active material until the generation error of the active material generated in the domain falls within a preset error range.

[0012] The step of repeatedly generating the active material further includes the following steps: determining whether the volume factor of the active material is within a preset error range; and when it is determined that the volume factor of the active material is outside the preset error range, changing the conditions related to the generation of the active material.

[0013] The coating process may further include the following steps: generating the CBD in the pores generated in the domain; growing the CBD in a stepwise manner such that the CBD generated in the pores does not invade the active material region adjacent to the pores; and when the generation error of the grown CBD does not fall within a preset error range, removing the volume of the grown CBD and changing the growth direction of the CBD to regrow the CBD.

[0014] The step of generating the CBD may further include the following steps: determining whether the CBD is generated in the pores generated in the domain; and when it is determined that the CBD is generated outside the pores, removing the CBD generated outside the pores and changing the conditions related to the generation of the CBD to regenerate the CBD.

[0015] The step of growing the CBD in a stepwise manner may further include the following steps: determining whether the grown CBD is generated in the pores generated in the domain; and when it is determined that the volume of the grown CBD is generated outside the pores, removing the volume of the CBD grown outside the pores and changing the growth direction of the CBD to regrow the CBD.

[0016] The calendering process may further include the following steps: determining whether the deformation error calculated using the difference in volume of the active material or the CBD before and after rolling falls within a preset error range; and changing the distribution group of voxels on the surface of the active material or the CBD until the deformation error falls within the preset error range.

[0017] The rolling process may further include the following steps: determining whether springback simulation is required based on the characteristics of the three-dimensional electrode structure; and when it is determined that springback simulation is required, performing the springback simulation using the stress values ​​calculated in the rolling process simulation.

[0018] The calendering process may further include the following steps: determining whether lamination process simulation is required based on the characteristics of the three-dimensional electrode structure; and when it is determined that lamination process simulation is required, performing the lamination process simulation by receiving additional input of machine parameters required for the lamination process and calculating the roll pressure.

[0019] The method may further include the following steps: when the three-dimensional electrode structure generated by the coating process step and the calendering process step is a negative electrode structure, an activation process step is performed, and the activation process step may include the following steps: generating a half-cell structure of the three-dimensional electrode structure by an activation process simulator using electrochemical parameters input for the three-dimensional electrode structure; simulating the battery charging process of the half-cell structure by the activation process simulator to calculate the lithium ion concentration value in the active material according to the state of lithiation (SOL) of the three-dimensional electrode structure; and simulating the expansion of the active material by the activation process simulator using the change in the lithium ion concentration value in the active material to generate the three-dimensional electrode structure per SOL.

[0020] According to an exemplary embodiment of the present invention, a method is provided for calculating the shape parameters of a three-dimensional electrode structure generated by the method described above for generating a three-dimensional electrode structure. The method may further include the step of a processor calculating the shape parameters of the three-dimensional electrode structure by using physical property parameters input for the three-dimensional electrode structure.

[0021] According to an exemplary embodiment of the present invention, a three-dimensional electrode structure generation apparatus is provided, the apparatus comprising: a processor configured to receive inputs of design parameters and mechanical parameters, and to generate a three-dimensional electrode structure based on the design parameters and the mechanical parameters; a coating process simulator configured to simulate a coating process by determining the dimensions of a domain and a voxel based on the design parameters, and generating an active material, a conductive additive, a binder (CBD), and a current collector in the domain using the design parameters; and a calendering process simulator configured to simulate a rolling process of the domain using the mechanical parameters, and to simulate the calendering process by correcting for structural deformation errors in the rolled domain.

[0022] The coating process simulator can be configured to repeatedly generate the active material until the generation error of the active material generated in the domain falls within a preset error range.

[0023] The coating process simulator can be configured to determine whether the volume factor of the active material is within a preset error range, and when it is determined that the volume factor of the active material is outside the preset error range, to change the conditions related to the generation of the active material.

[0024] The coating process simulator can be configured to generate the CBD in the pores generated in the domain, grow the CBD in a stepwise manner, such that the CBD generated in the pores does not intrude into the active material region adjacent to the pores, and when the generation error of the grown CBD does not fall within a preset error range, remove the volume of the grown CBD and change the growth direction of the CBD to regrow the CBD.

[0025] The coating process simulator can be configured to determine whether the CBD is generated in the pores generated in the domain, and when it is determined that the CBD is generated outside the pores, remove the CBD generated outside the pores and change the conditions associated with the generation of the CBD to regenerate the CBD.

[0026] The coating process simulator can be configured to determine whether the grown CBD is generated in the pores generated in the domain, and when it is determined that the volume of the grown CBD is generated outside the pores, remove the volume of the CBD grown outside the pores and change the growth direction of the CBD to regrow the CBD.

[0027] The calendering process simulator can be configured to determine whether the deformation error calculated using the difference in volume of the active material or the CBD before and after rolling falls within a preset error range, and to change the distribution group of voxels on the surface of the active material or the CBD until the deformation error falls within the preset error range.

[0028] The rolling process simulator can be configured to determine whether springback simulation is needed based on the characteristics of the three-dimensional electrode structure, and when it is determined that springback simulation is needed, to perform the springback simulation using stress values ​​calculated in the rolling process simulation.

[0029] The calendering process simulator can be configured to determine whether lamination process simulation is required based on the characteristics of the three-dimensional electrode structure, and when it is determined that lamination process simulation is required, to perform the lamination process simulation by receiving additional input of the machine parameters required for the lamination process and calculating the roll pressure.

[0030] The processor can be configured to receive additional input of mechanochemical parameters. The device may also include an activation process simulator, which can be configured to generate a half-cell structure of the three-dimensional electrode structure by using electrochemical parameters when the three-dimensional electrode structure generated by the coating process simulator and the calendering process simulator is a negative electrode structure. The simulator simulates the battery charging process of the half-cell structure to calculate the lithium-ion concentration value in the active material according to the state of lithiation (SOL) of the three-dimensional electrode structure, and simulates the expansion of the active material by using the change in the lithium-ion concentration value in the active material, thereby generating the three-dimensional electrode structure per SOL.

[0031] According to an exemplary embodiment of the present invention, an apparatus is provided for calculating shape parameters of a three-dimensional electrode structure generated by a three-dimensional electrode structure generation device, wherein a processor is configured to receive input of physical property parameters for the three-dimensional electrode structure and to calculate the shape parameters for the three-dimensional electrode structure by using the physical property parameters.

[0032] Beneficial effects

[0033] According to an exemplary embodiment of the present invention, a three-dimensional electrode structure that takes into account the design and manufacturing process conditions of the battery cell and electrodes can be generated, and the shape parameters of the generated three-dimensional electrode structure can be calculated. This allows for the prediction of electrode performance based on the electrode design and manufacturing conditions, and corresponding suggestions for improvement.

[0034] The effects that can be obtained in this invention are not limited to those described above, and other effects not described will be readily apparent to those skilled in the art from the following description. Attached Figure Description

[0035] Figure 1 This is a flowchart illustrating a method for generating a three-dimensional electrode structure according to an exemplary embodiment of the present invention.

[0036] Figure 2 This is a flowchart illustrating the coating process steps according to an exemplary embodiment of the present invention.

[0037] Figure 3 An example of a three-dimensional electrode structure generated through a coating process is shown.

[0038] Figure 4 This is a flowchart illustrating the steps of generating conductive additives and adhesives according to an exemplary embodiment of the present invention.

[0039] Figure 5 This is a flowchart illustrating the calendering process steps according to an exemplary embodiment of the present invention.

[0040] Figure 6 An example of a three-dimensional electrode structure generated by simulation of the rolling process during the rolling process steps is shown.

[0041] Figure 7 An example of a three-dimensional electrode structure generated via springback simulation and lamination simulation is shown.

[0042] Figure 8 This is a flowchart illustrating the activation process steps according to an exemplary embodiment of the present invention.

[0043] Figure 9 An example of a three-dimensional electrode structure generated via an activation process step is shown.

[0044] Figure 10 This is a flowchart of a method for calculating the shape parameters of a three-dimensional electrode structure according to an exemplary embodiment of the present invention.

[0045] Figure 11 This is a block diagram illustrating a three-dimensional electrode structure generation apparatus and an apparatus for calculating shape parameters of a three-dimensional electrode structure according to an exemplary embodiment of the present invention. Detailed Implementation

[0046] In describing the exemplary embodiments disclosed in this specification, detailed descriptions of related known technologies will be omitted if it is determined that such detailed descriptions would obscure the main points of the embodiments described herein. Furthermore, the accompanying drawings are provided to aid in a readily understandable understanding of the exemplary embodiments disclosed in this specification, and the technical spirit disclosed herein is not limited to the drawings. It will be understood that the invention includes all modifications, equivalents, and substitutions within the spirit and scope of the invention.

[0047] Terms including common numbers (such as first and second) are used to describe various constituent elements, but constituent elements are not limited by terms. Terms are only used to distinguish one constituent element from another.

[0048] When a component is referred to as being "connected" or "linked" to another component, it should be understood that the component can be directly connected or linked to the other component, or that an intermediate component may be located between them. Conversely, when a component is said to be "directly connected" or "directly linked" to another component, it should be understood that there is no intermediate component.

[0049] In this application, it will be understood that the terms “comprising” and “having” are intended to indicate the presence of the features, quantities, steps, operations, constituent elements and components or combinations thereof described in the specification, and do not preclude the possibility of the presence or addition of one or more other features, quantities, steps, operations, constituent elements and components or combinations thereof.

[0050] Exemplary embodiments of the present invention will now be described in detail with reference to the accompanying drawings.

[0051] Figure 1 This is a flowchart illustrating a method for generating a three-dimensional electrode structure according to an exemplary embodiment of the present invention.

[0052] Reference Figure 1 The method for generating a three-dimensional electrode structure according to an exemplary embodiment of the present invention may include a coating process step (S1000) and a calendering process step (S2000).

[0053] In some exemplary embodiments, when the three-dimensional electrode structure generated by the coating process step (S1000) and the calendering process step (S2000) is a negative electrode structure, the method for generating the three-dimensional electrode structure may further include an activation process step (S3000).

[0054] The coating process step (S1000) can be executed by the coating process simulator 100, the calendering process step (S2000) can be executed by the calendering process simulator 200, and the activation process step (S3000) can be executed by the activation process simulator 300. In each step, each simulator can receive the parameters required to simulate the process from the processor 400.

[0055] In other words, the method for generating a three-dimensional electrode structure according to the present invention can analyze the characteristics of the electrode structure that change depending on each process condition by generating a three-dimensional electrode structure for each actual process step of the electrode structure.

[0056] Below, we will refer to Figures 2 to 9 Each step of the method for generating the three-dimensional electrode structure is described in more detail.

[0057] Figure 2 This is a flowchart illustrating the coating process steps according to an exemplary embodiment of the present invention.

[0058] In the coating process step (S1000), the coating process simulator 100 can determine the size of the domain and voxel based on the design parameters input for the three-dimensional electrode structure, and use the design parameters to generate the active material, CBD and current collector in the domain.

[0059] Reference Figure 2 The coating process step (S1000) according to an exemplary embodiment of the present invention may include a design parameter input step (S1100), a domain and voxel size calculation step (S1200), an active material generation step (S1300), a conductive additive and binder generation step (S1400), and a current collector generation step (S1500).

[0060] In the design parameter input step (S1100), the coating process simulator 100 can receive design parameters for the three-dimensional electrode structure input from the processor 400.

[0061] Here, design parameters refer to the variables required to generate the three-dimensional electrode structure, and in some exemplary embodiments may include the load level of the electrode, the content and net density of each component included in the three-dimensional electrode structure, the size distribution and sphericity of the active material, conductive additives and binders (CBD), quantified binder ratio (QBR), current collector thickness, etc.

[0062] In some exemplary embodiments, the number of design parameters used can be increased when multiple types of active materials are applied, when designing bilayer electrodes, or when changing the design of inactive materials. For example, one design parameter can be used when applying one type of active material, and two design parameters can be used when applying two types of active materials. In this case, each design parameter may include the electrode loading level, the content and net density of each component included in the three-dimensional electrode structure, the size distribution and sphericity of the active material, the quantified binder ratio (QBR) of the conductive additives and binders (CBD), or the thickness of the current collector.

[0063] In the domain and voxel size calculation step (S1200), the domain and voxel sizes can be set based on the design parameters input for the three-dimensional electrode structure.

[0064] In some exemplary embodiments, the size of the domain and voxel set by the coating process step (S1000) can be set based on the diameter of the active material particles. For example, the size of the domain can be set to 3 times the diameter of the largest active material particle, and the size of the voxel can be set to 1 / 30 of the diameter of the smallest active material particle.

[0065] In the active material generation step (S1300), the conductive additive and binder generation step (S1400), and the current collector generation step, the active material, CBD, and current collector can be generated in the domain using design parameters.

[0066] In some exemplary embodiments, the active material generated in the domain can be generated using random sequential absorption (RSA) or the discrete element method (DEM). The CBD can be generated using RSA and particle growth algorithms based on the CBD content and QBR value, and a current collector can be generated at the bottom of the electrode generated in the domain.

[0067] The active material generation step (S1300) may also include the step of repeatedly generating active materials until the generation error of the active materials generated in the domain falls within a preset error range.

[0068] The repeated generation of active materials may further include the following steps: determining whether the volume factor of the active material is within a preset error range; and when the volume factor of the active material is determined to be outside the preset error range, changing the conditions related to the generation of the active material. Here, the conditions related to the generation of the active material can be changed by changing the value of the random seed.

[0069] In some exemplary embodiments, during the process of determining whether the volume factor of the active material is within a preset error range, if the value of the volume factor is any number or larger, it can be determined that the volume factor of the active material is outside the preset error range. In this case, the arbitrary number can be set by the user and input through the processor 400.

[0070] In some exemplary embodiments, the volume factor of the active material may be a value calculated by dividing the difference between the load level of the active material input as a design parameter and the load level of the active material generated in the domain by the input load level of the active material.

[0071] Figure 3 An example of a three-dimensional electrode structure generated through a coating process is shown.

[0072] like Figure 3As shown, red sheet-like particles, green spherical particles, and yellow polyhedral particles are generated in the domain of the electrode structure produced by the coating process step (S1000) according to an exemplary embodiment of the present invention. In other words, the three-dimensional electrode structure generated by the coating process step (S1000) according to an exemplary embodiment of the present invention allows for the generation of active material particles reflecting different degrees of sphericity.

[0073] Figure 3 (a) through (c) show the electrode loading levels as 50 mg / 25 cm⁻¹. 2 100mg / 25cm 2 and 200mg / 25cm 2 An example of a three-dimensional electrode structure generated during the process. Thus, it can be confirmed that an electrode with a controlled electrode load level can be simulated in the coating process step (S1000) according to an exemplary embodiment of the present invention.

[0074] Figure 3 (d) to (f) show the distribution of CBD generated in the three-dimensional electrode structure according to the QBR value. Figure 3 (d) shows the state in which no CBD is generated in the three-dimensional electrode structure. Figure 3 (e) shows a state where the QBR value is close to 1 and the amount of CBD is uniform along the electrode thickness direction. Figure 3 (f) illustrates a state (gradient) where the QBR value is greater than 1 and the amount of CBD increases in the electrode thickness direction. That is, the coating process step (S1000) according to an exemplary embodiment of the present invention can control the distribution of CBD generated in the three-dimensional electrode structure by adjusting the QBR value. Thus, the phenomenon (migration phenomenon) of CBD moving to the upper layer of the electrode during the solvent drying process during electrode manufacturing can be reflected in the three-dimensional electrode structure.

[0075] Figure 4 This is a flowchart illustrating the steps of generating conductive additives and adhesives according to an exemplary embodiment of the present invention.

[0076] Reference Figure 4 The step of generating conductive additives and adhesives according to an exemplary embodiment of the present invention (S1400) may include a step of generating CBD (S1410), a step of growing CBD in a stepwise manner (S1420), and a step of regrowing CBD (S1430).

[0077] The step of generating the CBD (S1410) can generate the CBD within the pores generated in the domain. In some exemplary embodiments, the step of generating the CBD (S1410) may further include the steps of generating the CBD within the pores generated in the domain (S1411), determining whether the CBD is generated within the pores generated in the domain (S1412), removing the CBD generated outside the pores when it is determined that the CBD is generated outside the pores (S1413), and changing the conditions related to the generation of the CBD to regenerate the CBD (S1414). That is, the step of generating the CBD (S1410) can be repeatedly performed until the CBD generated in the domain is included in the pores. Here, the conditions related to the generation of the CBD can be changed by changing the value of the random seed associated with the generation of the CBD.

[0078] The step of growing CBD in a stepwise manner (S1420) allows the CBD to be grown in a stepwise manner such that the CBD generated in the pores does not invade the active material region adjacent to the pores. Here, the active material region can refer to the region generated in the domain by voxels with the properties of active material, and growing CBD in a stepwise manner so as not to invade the active material region can mean growing CBD to voxels located around voxels with the properties of active material.

[0079] In some exemplary embodiments, the step of growing CBD in a stepwise manner (S1420) may further include the following steps: growing CBD in a stepwise manner such that the CBD generated in the pores does not intrude into the active material region adjacent to the pores (S1421); determining whether the grown CBD is generated in the pores generated in the domain (S1422); and when it is determined that the volume of the grown CBD is generated outside the pores, removing the volume of the CBD grown outside the pores (S1423); and changing the growth direction of the CBD to regrow the CBD (S1424). That is, the step of growing CBD in a stepwise manner (S1420) can be repeatedly performed until the entire volume of the grown CBD is included in the pores.

[0080] The step of regrowing CBD (S1430) may include removing the volume of the grown CBD and changing the growth direction of the CBD to regrow the CBD when the generation error of the grown CBD does not fall within a preset error range. That is, the step of regrowing CBD (S1430) can be repeated until the generation error of the CBD falls within the preset error range.

[0081] Here, the CBD generation error can be calculated based on the CBD's load level. For example, the CBD generation error can be obtained by dividing the difference between the CBD's load level, which is input as a design parameter, and the load level of the CBD generated in the domain, by the input CBD's load level.

[0082] In some exemplary embodiments, when determining whether the generation error falls within a preset error range, if the value of the generation error is any number or larger, it can be determined that the generation error is outside the preset error range. In this case, the arbitrary number can be set by the user and input through the processor 400.

[0083] Figure 5 This is a flowchart illustrating the calendering process steps according to an exemplary embodiment of the present invention.

[0084] In the rolling process step (S2000), the rolling process simulator 200 can use machine parameters input for the three-dimensional electrode structure to simulate the rolling process of the domain and correct the structural deformation error of the rolling domain.

[0085] Reference Figure 5 According to an exemplary embodiment of the present invention, the rolling process step (S2000) may include a machine parameter input step (S2100) and a rolling simulation step (S2200), and may also include a springback simulation step (S2300) or a lamination simulation step (S2400).

[0086] In the machine parameter input step (S2100), the rolling process simulator 200 can receive machine parameters for the three-dimensional electrode structure input from the processor 400.

[0087] Here, machine parameters refer to the variables required to simulate the rolling process, and in some exemplary embodiments may include the rolled thickness of the electrode, Young's modulus, Poisson's ratio, yield stress, or hardening modulus.

[0088] In the rolling simulation step (S2200), the rolling process can be simulated using the rolling process simulator 200 on the three-dimensional electrode structure for which the coating process simulation has been completed. At this time, the three-dimensional electrode structure for which the coating process simulation has been completed can be transferred from the coating process simulator 100 to the rolling process simulator 200 via the processor 400.

[0089] In some exemplary embodiments, the rolling process simulator (200) can simulate the rolling process by connecting the strain-displacement equation and the equilibrium equation to simulate the displacement and stress of the components included in the three-dimensional electrode structure according to strain.

[0090] The rolling simulation step (S2200) may further include the following steps: determining whether the deformation error calculated using the volume difference of the active material or CBD before and after rolling falls within a preset error range (S2210); and changing the voxel allocation group on the surface of the active material or CBD until the deformation error falls within the preset error range (S2220). That is, the rolling simulation step (S2200) can be repeated until the deformation error falls within the preset error range.

[0091] Here, deformation error can be determined based on the volume of the components included in the three-dimensional electrode structure. For example, the deformation error of the active material can be obtained by dividing the volume difference of the active material in the three-dimensional electrode structure before and after rolling by the volume of the active material before rolling, and the deformation error of the CBD can be obtained by dividing the volume difference of the CBD in the three-dimensional electrode structure before and after rolling by the volume of the CBD before rolling.

[0092] In some exemplary embodiments, when determining whether the deformation error falls within a preset error range, if the value of the deformation error is any number or larger, it can be determined that the deformation error is outside the preset error range. In this case, the arbitrary number can be set by the user and input through the processor 400.

[0093] In some exemplary embodiments, the step (S2220) of changing the voxel allocation group on the surface of the active material or CBD until the deformation error falls within a preset error range may include: changing the voxel allocation group on the surface of the active material when the deformation error of the active material is outside the preset error range; and changing the voxel allocation group on the surface of the CBD when the deformation error of the CBD is outside the preset error range. For example, when the volume of the active material decreases excessively after rolling and the deformation error is outside the preset error range, the deformation error can be reduced by changing the properties of the voxels allocated to the surface of the active material to the active material to increase the volume of the active material after rolling. The same applies to the CBD.

[0094] In some exemplary embodiments, when multiple voxels are present on the surface of the active material or CBD, the allocation group of the multiple voxels can be changed one by one until the deformation error falls within a preset error range. That is, the present invention can correct the deformation error of the three-dimensional electrode structure caused by rolling simulation by increasing or decreasing the number of voxels corresponding to the active material or CBD.

[0095] The springback simulation step (S2300) may also include a step of determining whether springback simulation is required based on the characteristics of the three-dimensional electrode structure, and a step of performing springback simulation using stress values ​​calculated in the rolling process simulation when it is determined that springback simulation is required.

[0096] In some exemplary embodiments, the determination of whether a springback simulation is needed can be based on whether the processor 400 receives a signal from an external source that includes a command to perform a springback simulation. In this case, the signal giving the command to perform the springback simulation can be input together with parameters input through the processor 400.

[0097] Furthermore, the need for springback simulation can be determined based on the characteristics or type of the three-dimensional electrode structure to be generated by this invention. For example, it can be determined that springback simulation is required when the degree of rolling is equal to or greater than a preset reference value, or in the case of a negative electrode structure. In this case, the characteristics of the three-dimensional electrode structure can be included in the parameters for the three-dimensional electrode structure input through the processor 400, or can be input together with the parameters for the three-dimensional electrode structure.

[0098] The lamination simulation step (S2400) may also include a step of determining whether lamination process simulation is required based on the characteristics of the three-dimensional electrode structure, and a step of performing lamination process simulation by receiving additional input of machine parameters required for the lamination process and calculating the roll pressure when it is determined that lamination process simulation is required.

[0099] In some exemplary embodiments, the determination of whether lamination simulation is needed can be based on whether the processor 400 receives a signal from an external source including a command to perform lamination simulation, or on the characteristics or type of the three-dimensional electrode structure to be generated by the present invention. In this case, the signal giving the command to perform lamination simulation or the characteristics of the three-dimensional electrode structure can be input together with parameters for the three-dimensional electrode structure.

[0100] Figure 6 An example of a three-dimensional electrode structure generated by simulation of the rolling process during the rolling process steps is shown.

[0101] like Figure 6 As shown, the rolling process step (S2000) according to an exemplary embodiment of the present invention can generate a three-dimensional electrode structure for each rolling degree. Figure 6 An example of a three-dimensional electrode structure is shown for the process of rolling an arbitrary cathode structure to 66% of its original thickness.

[0102] Figure 7 An example of a three-dimensional electrode structure generated via springback simulation and lamination simulation is shown.

[0103] like Figure 7 As shown, based on the calendering process step (S2000) according to an exemplary embodiment of the present invention, a three-dimensional electrode structure can be generated before and after the springback phenomenon occurs, or before and after the lamination process is performed.

[0104] Figure 7 (a) shows an example of a three-dimensional electrode structure prior to springback simulation. Figure 7 (b) shows an example of a three-dimensional electrode structure after springback simulation. Figure 7 (c) shows an example of a three-dimensional electrode structure prior to lamination simulation, and Figure 7 (d) in the figure shows an example of a three-dimensional electrode structure after lamination simulation.

[0105] In other words, by using the three-dimensional electrode structure generated by the calendering process step (S2000) according to an exemplary embodiment of the present invention, the characteristic changes of the three-dimensional electrode structure can be confirmed before and after the springback phenomenon and before and after the lamination process, as shown in Tables 1 and 2 below.

[0106] [Table 1]

[0107] [Table 2]

[0108] Figure 8 This is a flowchart illustrating the activation process steps according to an exemplary embodiment of the present invention.

[0109] Reference Figure 8 The activation process step (S3000) may include an electrochemical parameter input step (S3100), a half-cell structure generation step (S3200), a battery charging simulation step (S3300), and an active material expansion simulation step (S3400).

[0110] In the electrochemical parameter input step (S3100), the activated process simulator 300 can receive the electrochemical parameters input for the three-dimensional electrode structure from the processor 400. At this time, the activated process simulator 300 can receive the three-dimensional electrode structure, which has completed the simulation of the coating process and the calendering process, from the calendering process simulator 200 through the processor 400.

[0111] Here, electrochemical parameters refer to the variables required to simulate the activation process, and in some exemplary embodiments, may include the conductivity of the active material, the conductivity of the CBD, membrane design conditions, the cation transfer coefficient of the electrolyte, ionic conductivity, diffusion coefficient, or rate limiting conditions.

[0112] In the half-cell structure generation step (S3200), the half-cell structure of the three-dimensional electrode structure can be generated using electrochemical parameters input for the three-dimensional electrode structure.

[0113] Here, a semi-cell structure is generated to determine the electrochemical properties of the three-dimensional electrode structure, and it can take the form of adding a reference electrode to the three-dimensional electrode structure generated by the coating process step (S1000) and the rolling process step (S2000). In some exemplary embodiments, the reference electrode can be implemented using lithium metal capable of supplying lithium ions to the three-dimensional electrode structure indefinitely.

[0114] In the battery charging simulation step (S3300), the battery charging process can be simulated for the half-cell structure based on the rate constraint input as an electrochemical parameter, and the lithium-ion concentration value in the active material based on the state of lithiation (SOL) of the three-dimensional electrode structure can be calculated. Here, SOL indicates the state of charge of the three-dimensional electrode structure.

[0115] In the active material expansion simulation step (S3400), the expansion of the active material can be simulated by using the change in the lithium ion concentration value in the active material, and a three-dimensional electrode structure can be generated for each SOL.

[0116] Figure 9 An example of a three-dimensional electrode structure generated via an activation process step is shown.

[0117] like Figure 9 As shown, based on the activation process step (S3000) according to an exemplary embodiment of the present invention, a three-dimensional electrode structure can be generated for each state of charge.

[0118] In other words, by using the three-dimensional electrode structure generated through the activation process step (S3000) according to an exemplary embodiment of the present invention, the characteristics of the three-dimensional electrode structure according to the state of charge can be confirmed, as shown in Table 3 below.

[0119] [Table 3]

[0120] Figure 10 This is a flowchart of a method for calculating the shape parameters of a three-dimensional electrode structure according to an exemplary embodiment of the present invention.

[0121] Reference Figure 10 The method for calculating the shape parameters of a three-dimensional electrode structure according to an exemplary embodiment of the present invention may further include the shape parameter calculation step in the method for generating a three-dimensional electrode structure described above.

[0122] In the shape parameter calculation step, the processor 400 can receive additional input of physical property parameters for the three-dimensional electrode structure, and can calculate the shape parameters for the three-dimensional electrode structure generated by the method described above for generating the three-dimensional electrode structure by using the input physical property parameters.

[0123] Here, physical properties are the variables required to calculate shape parameters, and can be input from external sources such as user terminals, or obtained by the processor 400 from the three-dimensional electrode structure generated by the above method.

[0124] Additionally, shape parameters may include: i) the specific surface area, volume fraction, and porosity among the components included in the three-dimensional electrode structure, ii) the radius of the active material particles, iii) the effective conductivity of the electrode layer, and iv) ionic tortuosity.

[0125] In this context, known techniques in the relevant art can be used as methods for calculating shape parameters from physical property parameters. For example, the radius of active material particles can be calculated based on the watershed algorithm, specific surface area, volume fraction, and porosity can be calculated based on voxel statistical analysis, and effective conductivity and ionic tortuosity can be calculated based on Ohm's law partial differential equations.

[0126] It should be noted that the above methods can be prepared as programs that can be executed on a computer, and can be implemented on a general-purpose digital computer that uses a computer-readable recording medium to operate the program. Computer-readable recording media can include magnetic storage media such as ROM, RAM, USB, floppy disk, or hard disk, or optically readable media such as CD-ROM or DVD.

[0127] Figure 11 This is a block diagram illustrating a three-dimensional electrode structure generation apparatus and an apparatus for calculating shape parameters of a three-dimensional electrode structure according to an exemplary embodiment of the present invention.

[0128] Reference Figure 11 The three-dimensional electrode structure generation apparatus according to an exemplary embodiment of the present invention may include a coating process simulator 100, a calendering process simulator 200, and a processor 400.

[0129] In some exemplary embodiments, when the three-dimensional electrode structure to be generated is a negative electrode structure, the three-dimensional electrode structure generation apparatus may further include an activation process simulator 300 in addition to the coating process simulator 100, the calendering process simulator 200, and the processor 400. In this case, in addition to design parameters and mechanical parameters, the processor 400 may also receive input of mechanochemical parameters.

[0130] The coating process simulator 100 can simulate the coating process by determining the size of the domain and voxels based on the design parameters received by the processor 400 and by generating active materials, conductive additives and binders (CBDs) and current collectors in the domain using the design parameters.

[0131] Here, the active material generated by the coating process simulator 100 in the domain can be repeatedly generated until the generation error of the active material falls within a preset error range. At this point, the coating process simulator 100 can determine whether the volume factor of the active material falls within the preset error range, and when it is determined that the volume factor of the active material is outside the preset error range, the active material can be repeatedly generated by changing the conditions related to the generation of the active material.

[0132] The CBD generated by the coating process simulator 100 can be generated in the pores generated in the domain and can be grown in a stepwise manner so as not to invade the active material region adjacent to the pores.

[0133] At this point, the coating process simulator 100 can determine whether the CBD is generated in the pores generated in the domain, and when it is determined that the CBD is generated outside the pores, remove the CBD generated outside the pores and change the conditions related to the generation of the CBD to regenerate the CBD.

[0134] In addition, the coating process simulator 100 can determine whether the grown CBD is generated in the pores generated in the domain, and when it is determined that the volume of the grown CBD is generated outside the pores, the volume of the CBD grown outside the pores is removed and the growth direction of the CBD is changed to regenerate the CBD.

[0135] In addition, when the generation error of the grown CBD does not fall within the preset error range, the coating process simulator 100 can remove the volume of the grown CBD and change the growth direction of the CBD to regenerate the CBD.

[0136] The rolling process simulator 200 can use machine parameters received by the processor 400 to simulate the rolling process of the domain, and simulate the rolling process by correcting the structural deformation error of the rolling domain.

[0137] In this case, the rolling process simulator 200 can determine whether the deformation error calculated by using the volume difference of the active material or CBD before and after rolling falls within the preset error range, and correct the structural deformation error of the domain by changing the distribution group of voxels on the surface of the active material or CBD until the deformation error falls within the preset error range.

[0138] In some exemplary embodiments, the rolling process simulator 200 may determine whether springback simulation is required based on the characteristics of the three-dimensional electrode structure, and when it is determined that springback simulation is required, it performs springback simulation using stress values ​​calculated in the rolling process simulation.

[0139] In some exemplary embodiments, the calendering process simulator 200 may determine whether lamination process simulation is required based on the characteristics of the three-dimensional electrode structure, and when it is determined that lamination process simulation is required, it performs lamination process simulation by receiving additional input of machine parameters required for the lamination process and calculating the roll pressure.

[0140] The activation process simulator 300 can generate a three-dimensional electrode structure half-cell structure by using electrochemical parameters received by the processor 400, simulate the battery charging process of the half-cell structure to calculate the lithium ion concentration value in the active material according to the state of lithiation (SOL) of the three-dimensional electrode structure, and simulate the expansion of the active material by using the amount of change in the lithium ion concentration value in the active material to generate a three-dimensional electrode structure per SOL.

[0141] The processor 400 can receive design parameters and mechanical parameters from an external source, and send them to the coating process simulator 100 and the calendering process simulator 200, respectively, to simulate the coating and calendering processes and generate a three-dimensional electrode structure. Here, the external source can be a user terminal, a higher-level controller, etc.

[0142] The apparatus for calculating the shape parameters of a three-dimensional electrode structure according to an exemplary embodiment of the present invention is an apparatus for calculating the shape parameters of a three-dimensional electrode structure generated by the apparatus for generating the three-dimensional electrode structure described above, and may include the same configuration as the three-dimensional electrode structure generating apparatus described above. The processor 400 of the apparatus for calculating the shape parameters of the three-dimensional electrode structure may receive input of physical property parameters for the three-dimensional electrode structure and use the physical property parameters to calculate the shape parameters for the three-dimensional electrode structure.

[0143] Although exemplary embodiments of the invention have been described in detail, the scope of the invention is not limited thereto, and various modifications and improvements made by those skilled in the art using the basic concepts of the invention as defined in the appended claims also fall within the scope of the invention.

Claims

1. A method for generating a three-dimensional electrode structure using a three-dimensional electrode structure generation apparatus, the method comprising the following steps: The coating process step involves a coating process simulator determining the domain and voxel dimensions based on design parameters input for the three-dimensional electrode structure, and using the design parameters to generate active materials, conductive additives and binders (CBD), and current collectors in the domain. as well as The rolling process step is simulated by a rolling process simulator using mechanical parameters input for the three-dimensional electrode structure to simulate the rolling process of the domain and to correct the structural deformation error of the rolling domain.

2. The method according to claim 1, wherein, The coating process further includes the following steps: The process of repeatedly generating the active material continues until the generation error of the active material generated in the domain falls within a preset error range.

3. The method according to claim 2, wherein, The step of repeatedly generating the active material further includes the following steps: The step of determining whether the volume factor of the active material is within a preset error range; and When it is determined that the volume factor of the active material is outside the preset error range, the step of changing the conditions related to the generation of the active material is performed.

4. The method according to claim 1, wherein, The coating process further includes the following steps: The step of generating the CBD in the pores generated in the domain; The step of growing the CBD in a stepwise manner, such that the CBD formed in the pores does not invade the active material region adjacent to the pores; and When the generation error of the grown CBD does not fall within the preset error range, the volume of the grown CBD is removed and the growth direction of the CBD is changed to regrow the CBD.

5. The method according to claim 4, wherein, The steps for generating the CBD also include the following: The step of determining whether the CBD is generated in the pores generated in the domain; and When it is determined that the CBD is generated outside the pores, the steps are: removing the CBD generated outside the pores and changing the conditions associated with the generation of the CBD to regenerate the CBD.

6. The method according to claim 4, wherein, The step of growing the CBD in a stepwise manner further includes the following steps: The step of determining whether the grown CBD is generated in the pores generated in the domain; and When it is determined that the volume of the grown CBD is generated outside the pores, the step is to remove the volume of the CBD grown outside the pores and change the growth direction of the CBD to regrow the CBD.

7. The method according to claim 1, wherein, The rolling process also includes the following steps: The step of determining whether the deformation error calculated using the difference in volume of the active material or the CBD before and after rolling falls within a preset error range; and The step of changing the distribution group of voxels located on the surface of the active material or the CBD until the deformation error falls within a preset error range.

8. The method according to claim 1, wherein, The rolling process also includes the following steps: The steps for determining whether springback simulation is needed based on the characteristics of the three-dimensional electrode structure; and When it is determined that the springback simulation is required, the springback simulation steps are performed using the stress values ​​calculated in the rolling process simulation.

9. The method according to claim 1, wherein, The rolling process also includes the following steps: The steps for determining whether lamination process simulation is needed based on the characteristics of the three-dimensional electrode structure; and When it is determined that the lamination process simulation is required, the lamination process simulation steps are performed by receiving additional input of the machine parameters required for the lamination process and calculating the roll pressure.

10. The method according to claim 1, further comprising the following step: When the three-dimensional electrode structure generated by the coating process and the calendering process is a negative electrode structure, an activation process is performed. The activation process includes the following steps: The step of generating the half-cell structure of the three-dimensional electrode structure by using an activation process simulator with electrochemical parameters input for the three-dimensional electrode structure; The steps include simulating the battery charging process of the semi-cell structure using the activation process simulator to calculate the lithium-ion concentration in the active material based on the state of lithiation (SOL) of the three-dimensional electrode structure; and... The three-dimensional electrode structure is generated by the activation process simulator by simulating the expansion of the active material by using the change in the lithium ion concentration value in the active material, according to each SOL step.

11. A method for calculating the shape parameters of a three-dimensional electrode structure generated by the method according to any one of claims 1 to 10, The method further includes a step in which a processor calculates shape parameters for the three-dimensional electrode structure by using physical property parameters input for the three-dimensional electrode structure.

12. A three-dimensional electrode structure generation apparatus, the apparatus comprising: A processor configured to receive inputs of design parameters and mechanical parameters, and to generate a three-dimensional electrode structure based on the design parameters and the mechanical parameters; A coating process simulator is configured to simulate a coating process by determining the size of a domain and voxels based on the design parameters, and by generating an active material, a conductive additive and a binder (CBD), and a current collector in the domain using the design parameters. as well as A rolling process simulator is configured to simulate the rolling process of the domain using the mechanical parameters and to simulate the rolling process by correcting for structural deformation errors in the rolling domain.

13. The apparatus according to claim 12, wherein, The coating process simulator is configured to repeatedly generate the active material until the generation error of the active material generated in the domain falls within a preset error range.

14. The apparatus according to claim 13, wherein, The coating process simulator is configured to determine whether the volume factor of the active material is within a preset error range, and when it is determined that the volume factor of the active material is outside the preset error range, to change the conditions related to the generation of the active material.

15. The apparatus according to claim 12, wherein, The coating process simulator is configured as follows: The CBD is formed in the pores created in the domain, and the CBD is grown in a stepwise manner such that the CBD formed in the pores does not intrude into the active material region adjacent to the pores, and When the generation error of the grown CBD does not fall within the preset error range, the volume of the grown CBD is removed and the growth direction of the CBD is changed to regrow the CBD.

16. The apparatus according to claim 15, wherein, The coating process simulator is configured to determine whether the CBD is generated in the pores generated in the domain, and when it is determined that the CBD is generated outside the pores, to remove the CBD generated outside the pores and change the conditions associated with the generation of the CBD to regenerate the CBD.

17. The apparatus according to claim 15, wherein, The coating process simulator is configured to determine whether the grown CBD is generated in the pores generated in the domain, and when it is determined that the volume of the grown CBD is generated outside the pores, to remove the volume of the CBD grown outside the pores and to change the growth direction of the CBD to regrow the CBD.

18. The apparatus according to claim 12, wherein, The calendering process simulator is configured to determine whether the deformation error calculated using the difference in volume of the active material or the CBD before and after rolling falls within a preset error range, and to change the distribution group of voxels on the surface of the active material or the CBD until the deformation error falls within the preset error range.

19. The apparatus according to claim 12, wherein, The rolling process simulator is configured to determine whether springback simulation is needed based on the characteristics of the three-dimensional electrode structure, and when it is determined that springback simulation is needed, the springback simulation is performed using stress values ​​calculated in the rolling process simulation.

20. The apparatus according to claim 12, wherein, The calendering process simulator is configured to determine whether lamination process simulation is required based on the characteristics of the three-dimensional electrode structure, and when it is determined that lamination process simulation is required, to perform the lamination process simulation by receiving additional input of the machine parameters required for the lamination process and calculating the roll pressure.

21. The apparatus according to claim 12, wherein, The processor is configured to receive additional input of mechanochemical parameters. The device further includes an activation process simulator, and The activation process simulator is configured to generate a half-cell structure of the three-dimensional electrode structure by using electrochemical parameters when the three-dimensional electrode structure generated by the coating process simulator and the calendering process simulator is a negative electrode structure, simulate the battery charging process of the half-cell structure, calculate the lithium ion concentration value in the active material according to the state of lithiation (SOL) of the three-dimensional electrode structure, and simulate the expansion of the active material by using the change in the lithium ion concentration value in the active material, so as to generate the three-dimensional electrode structure according to each SOL.

22. An apparatus for calculating shape parameters of a three-dimensional electrode structure generated by the apparatus according to any one of claims 12 to 21, in, The processor is configured to receive physical property parameters as input for the three-dimensional electrode structure, and to calculate shape parameters for the three-dimensional electrode structure using the physical property parameters.

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