CN115587521B - Method for optimizing grid marking inside electrochemical device, device and storage medium - Google Patents
Method for optimizing grid marking inside electrochemical device, device and storage medium Download PDFInfo
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Abstract
The invention discloses an optimization method of an internal grid mark of an electrochemical device, which is used for numerically simulating and calculating the electrochemical performance of a secondary battery and acquiring the geometric distribution state information of positive electrode particles, negative electrode particles, a diaphragm, a conductive agent and an electrolyte of at least partial region of the secondary battery; generating a two-dimensional or three-dimensional graph based on the acquired geometric distribution state information; generating a background grid based on the generated graph by using grid generation software; the maximum edge length value d of the individual meshes of the background mesh is adjusted to be equal to or less than the narrowest conductive agent bridge width L. An apparatus and a storage medium using the above optimization method are also disclosed. After the microstructure in the battery is subjected to grid arrangement by the step method, the node information of the grid is acquired and substituted into the result obtained by calculation of the electrochemical model.
Description
Technical Field
The invention relates to the field of electrochemical device simulation, in particular to an optimization method, device and storage medium for grid marks in an electrochemical device.
Background
One type of secondary battery is a battery made of a positive electrode material, a negative electrode material, a conductive agent, an electrolyte, and a separator, and a lithium ion battery is a mainstream representative of such a structure. Because of high energy density, lithium ion batteries are widely used in various fields such as automobiles, electronics, energy storage and the like. In the design process of a battery, it is very important to evaluate the electrochemical characteristics of the battery in advance so as to design a battery satisfying the demand. The simulation of the performance of an electrochemical device by an electrochemical model is one of the mainstream battery design means at present, and the mainstream electrochemical phase model at present comprises: the invention discloses a method for carrying out grid marking on a microstructure of an electrochemical device, and provides a minimum requirement on grid density during simulation, wherein the method comprises the following steps of three-dimensional models, mesoscale models, particle stacking models and the like, wherein the models need to acquire geometric distribution information in a battery before calculation so as to predict the electrochemical performance of the battery, and the invention patent CN113821942B discloses a method for carrying out grid marking on a microstructure of an electrochemical device. The effective determination of the background grid density is significant, the grid size is overlarge, and the generated background grid is too sparse, so that the calculation precision is insufficient, and even the calculation is divergent; on the contrary, the background grid is too dense, which causes the high-performance computation of the driver to be too time-consuming, wastes computation resources and is not beneficial to engineering practice.
Disclosure of Invention
In order to overcome the defects in the prior art, embodiments of the present invention provide a method, an apparatus, and a storage medium for optimizing a grid mark inside an electrochemical device.
In order to achieve the purpose, the invention adopts the technical scheme that:
in a first aspect, a method for optimizing a grid marker inside an electrochemical device is provided, which includes the following steps:
acquiring geometric distribution state information of positive electrode particles, negative electrode particles, a diaphragm, a conductive agent and electrolyte in a partial area between adjacent positive and negative electrode plates of a secondary battery;
generating a two-dimensional or three-dimensional graph based on the acquired geometric distribution state information;
generating a background grid by utilizing grid generation software based on the generated graph;
the maximum edge length value d of the individual meshes of the background mesh is adjusted to be equal to or less than the narrowest conductive agent bridge width L.
The size of the mesh refers to the size of the longest one of the plurality of edges intersecting at a mesh node.
The inventor finds that when the size of a single grid of the background grid can be covered by the narrowest conductive agent bridge, the accuracy of the simulation result obtained by performing simulation calculation by using the grid at the scale is obviously improved. Generally, the mesh can be triangular, quadrilateral, tetrahedral, hexahedral, etc., and the side length of each side of the mesh should not exceed the narrowest conductive agent bridge width L.
The width of the conductive agent bridge refers to the shortest distance between mutually parallel tangents of the lateral outermost particle surfaces of the conductive agent bridge in the extending direction of the two electrode particles. Because there are many microscopic bridges of the conductive agent within the electrode, the present invention L is the narrowest width of all the bridges of the conductive agent.
Preferably, the size d of the grid satisfies d ≦ L/n1, wherein the proportionality coefficient n1 is a positive number and satisfies 1 ≦ n1 < 20. The selection of the side length of the grid should be made with reference to the absolute length of the side length of the grid in addition to the width of the narrowest conductive agent bridge, and when the width of the narrowest conductive agent bridge is made narrow by the conductive agent bridge of a certain type of battery, n1 may be selected with consideration of a smaller number in order to prevent too much computational effort from being consumed due to an excessive grid density. When the characteristics of the conductive agent of a particular type of battery result in a very wide width of the narrowest conductive agent bridge, n1 may be considered to be chosen with a larger number to increase the grid density and improve the accuracy of the results.
The grid is further arranged such that the dimension D of the grid also satisfies D ≦ D/n2, where the proportionality coefficient n2 is positive and satisfies 1 ≦ n2 < 50, and D is the minimum diameter of the positive and negative electrode particles. The size of the grid is set by considering the relation with the narrowest conductive agent bridge width and the relation with the anode and cathode particles so as to achieve the best calculation efficiency and accuracy, particularly, the side length of the grid meets the above calculation formula, and the marking precision of the grid is optimal for simulation calculation.
The grid is a quadrilateral grid or a hexahedral grid, and the orthogonality of the grid meets the requirement that the skewness is less than 0.3.
The orthogonality of the tetrahedral mesh satisfies the skewness < 0.1. For numerical simulation of batteries, the inventors found that selecting a quadrilateral mesh or a hexahedral mesh gives better computational results than other shaped meshes, and that better computational results are obtained when the edges of the meshes are as orthogonal as possible.
The conductive agent bridge is a conductive path connected between two positive electrode particles or two negative electrode particles, and the conductive path is formed by connecting one or more than two conductive agent particles. In general, the conductive agent bridge between the positive electrode and negative electrode particles is composed of conductive agent particles in which a plurality of particles are arranged in series, the conductive agent bridge is connected between two positive electrode or negative electrode particles, and the shape of the conductive agent bridge is irregular. In an extreme case, there may be a case where two positive or negative electrode particles are connected to each other by one conductive agent particle, and in this case, the narrowest width of the conductive agent bridge is the diameter of one conductive agent particle.
The electrode particles in the patent comprise positive electrode particles and negative electrode particles, and for the positive electrode particles, especially lithium salt type positive electrode particles which are commonly used at present are formed by agglomerating primary particles in an electrolyte. The negative electrode particles are primary active particles. It is of course possible to mark in the manner of the invention if in some applications the anode material or other materials are in an agglomerated state in the electrolyte, while the primary particles of the anodes are separated from each other.
Further, the geometric distribution state information of the positive electrode particles, the negative electrode particles, the separator, the conductive agent and the electrolyte of the secondary battery is generated based on an algorithm or a physical picture.
Further, the positive electrode particles are particles obtained by agglomerating the positive electrode primary particles, and the negative electrode particles are negative electrode active material particles.
In a second aspect of the present invention, there is provided a device for optimizing a grid marker in an electrochemical device, the device comprising a memory and a processor, the memory having at least one program instruction stored therein, the processor being configured to load and execute the at least one program instruction to implement the method.
In a third aspect of the present invention, there is provided a computer storage medium having stored therein at least one program instruction, which is loaded and executed by a processor to implement the method described above.
The invention discloses the relation between the size of a background grid and the simulation calculation accuracy, and the step method of the invention is used for setting the grid of the microstructure in the battery, then acquiring the node information of the grid, substituting the node information into the result calculated by an electrochemical model, and compared with the existing marking mode, the method can improve the calculation efficiency on the premise of ensuring the calculation accuracy.
In order to make the aforementioned and other objects, features and advantages of the invention comprehensible, preferred embodiments accompanied with figures are described in detail below.
Drawings
In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the drawings used in the description of the embodiments or the prior art will be briefly described below, it is obvious that the drawings in the following description are only some embodiments of the present invention, and for those skilled in the art, other drawings can be obtained according to the drawings without creative efforts.
Fig. 1 is a schematic view of the structure of the positive electrode particle and the conductive agent bridge used in the present invention.
Reference numerals of the above figures: 1. positive electrode particles; 2. a conductive agent bridge.
Detailed Description
The technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the drawings in the embodiments of the present invention, and it is obvious that the described embodiments are only a part of the embodiments of the present invention, and not all of the embodiments. All other embodiments, which can be derived by a person skilled in the art from the embodiments given herein without making any creative effort, shall fall within the protection scope of the present invention.
In a first embodiment, a method for optimizing a grid marker inside an electrochemical device includes the following steps:
acquiring geometric distribution state information of positive electrode particles 1, negative electrode particles made of a carbon material, a diaphragm, a conductive agent and an electrolyte of a partial region of a secondary battery generated based on a physical picture, wherein the positive electrode particles 1 are particles formed by agglomeration of positive electrode primary particles made of a lithium salt, and the negative electrode particles are carbon material active particles. The positive electrode particles 1 are particles obtained by agglomerating positive electrode primary particles, the negative electrode particles are negative electrode active material particles, the positive electrode particles 1 are ternary positive electrode polycrystal (taking Ni60 as an example), and the negative electrode is graphite.
The geometric distribution state information may be a picture generated by an algorithm.
And generating a two-dimensional graph based on the acquired geometric distribution state information.
And generating a background grid by utilizing grid generation software based on the generated graph, wherein the grid is a quadrilateral grid, and the orthogonality of the quadrilateral grid meets the requirement that the skewness is 0.05.
As shown in fig. 1, including agglomerated positive electrode particles 1, and a conductive agent bridge 2 connected between the positive electrode particles 1, the conductive agent bridge 2 has two L1 and L2, where L2 > L1, and L1=2 μm is the width of the narrowest conductive agent bridge 2.
The size d of the individual meshes of the background mesh is adjusted to be equal to or less than the narrowest conductive agent bridge width L =2 μm, d =0.4 μm. Wherein the sizes d of the grids all satisfy d is less than or equal to L/n1, wherein n1=5, n1 satisfies 1 is less than or equal to n1 and less than 20.
Meanwhile, the size D =0.4 μm of the mesh also satisfies D ≦ D/n2, D =10 μm, n2=25, and n2 satisfies 1 ≦ n2 < 50, where the minimum diameter of the positive electrode particle 1 is 10 μm, the minimum diameter of the negative electrode particle is 10.5 μm, and D is 10 μm, which is the smaller of the two.
Based on the finally determined grid, the obtained grid coordinate information is substituted into the electrochemical model, and meanwhile, other physical quantity information such as temperature, current density, potential and the like is added, so that the electrochemical performance of the lithium battery can be predicted through the electrochemical model.
Example two:
the optimization method of the grid mark inside the electrochemical device comprises the following steps:
acquiring geometric distribution state information of positive electrode particles 1, negative electrode particles made of carbon materials, a diaphragm, a conductive agent and an electrolyte in partial areas between adjacent positive and negative electrode plates of the secondary battery generated based on an algorithm or a physical picture, wherein the positive electrode particles 1 are particles formed by agglomeration of positive electrode primary particles made of lithium salt, and the negative electrode particles are carbon material active particles. The positive electrode particles 1 are particles formed by agglomeration of positive electrode primary particles, the negative electrode particles are negative electrode active material particles, the positive electrode particles 1 are ternary positive electrode single crystals (taking Ni60 as an example), and the negative electrode is graphite;
generating a three-dimensional graph based on the acquired geometric distribution state information;
generating a background grid by using grid generation software based on the generated graph, wherein the grid is a hexahedral grid, and the orthogonality of the hexahedral grid meets the requirement that the skewness is 0.1;
as shown in fig. 1, the cathode particles 1 are agglomerated, and the conductive agent bridges 2 are connected between the cathode particles 1, wherein the conductive agent bridges 2 are two in number and have widths L1 and L2, respectively, wherein L2 > L1, and L1=1.2 μm is the width of the narrowest conductive agent bridge 2.
The size d of the individual meshes of the background mesh is adjusted to be equal to or less than the narrowest conductive agent bridge width L =1.2 μm, d =0.12 μm. Wherein the sizes d of the grids all satisfy d is less than or equal to L/n1, wherein n1=10, n1 satisfies 1 is less than or equal to n1 and less than 20.
The width of the conductive agent bridge 2 is the distance between two parallel envelope lines closest to the conductive agent bridge 2.
Meanwhile, the size D of the grid also satisfies D ≦ D/n2, D =5.6 μm, n2=46.7, n2 satisfies 1 ≦ n2 < 50, where the minimum diameter of the positive electrode particle 1 is 5.6 μm, the minimum diameter of the negative electrode particle is 10.5 μm, and D is 5.6 μm, the smaller of the two.
The size of the mesh refers to the size of the longest one of the plurality of edges intersecting at a mesh node.
Based on the finally determined grid, the obtained grid coordinate information is substituted into the electrochemical model, and meanwhile, other physical quantity information such as temperature, current density, potential and the like is added, so that the electrochemical performance of the lithium battery can be predicted through the electrochemical model.
It should be noted that, under the condition that the above conditions are satisfied, the present invention provides the maximum allowable value of the grid size, and under the condition that the error between the simulation result and the real product is within 5%. However, one skilled in the art can select a value less than the maximum allowable value, and therefore the result is more accurate. One of ordinary skill in the art can further select the size of the grid dimensions based on the present invention in combination with specific design requirements and computational power.
An apparatus for labeling the interior of a secondary battery, the apparatus comprising a memory having at least one program instruction stored therein and a processor that loads and executes the at least one program instruction.
Finally the invention provides a computer storage medium having stored therein at least one program instruction which is loaded and executed by a processor to implement the method as described above.
In the above embodiments, the conductive agent bridge 2 is a conductive path connected between two positive electrode particles 1 or two negative electrode particles, and the conductive path is formed by connecting one or more conductive agent particles. In general, the conductive agent bridge 2 between the positive and negative electrode particles is composed of a plurality of conductive agent particles arranged in series, the conductive agent bridge 2 is connected between two positive or negative electrode particles, and the shape of the conductive agent bridge is irregular. The width of the conductive agent bridge 2 is the shortest distance between mutually parallel tangent lines of the laterally outermost both side particle surfaces in the extending direction of the conductive agent bridge 2 connecting between two electrode particles. In an extreme case, there may be a connection between two positive or negative electrode particles through one conductive agent particle, and in this case, the width of the narrowest conductive agent bridge is the diameter of one conductive agent particle.
The principle and the implementation mode of the invention are explained by applying specific embodiments in the invention, and the description of the embodiments is only used for helping to understand the method and the core idea of the invention; meanwhile, for a person skilled in the art, according to the idea of the present invention, there may be variations in the specific embodiments and the application scope, and in summary, the content of the present specification should not be construed as a limitation to the present invention.
Claims (9)
1. A method for optimizing a grid marker inside an electrochemical device for numerically simulating and calculating electrochemical performance of a secondary battery, comprising the steps of:
acquiring the geometric distribution state information of the positive electrode particles, the negative electrode particles, the diaphragm, the conductive agent and the electrolyte of at least partial region of the secondary battery;
generating a two-dimensional or three-dimensional graph based on the acquired geometric distribution state information;
generating a background grid based on the generated graph by using grid generation software;
the maximum edge length value d of a single mesh of the background mesh is adjusted to satisfy d ≦ L/n1, where L is the narrowest conductive agent bridge width, where the proportionality coefficient n1 is a positive number and satisfies 1 ≦ n1 < 20.
2. The method for optimizing the internal grid marking of the electrochemical device according to claim 1, wherein: the size D of the grid also satisfies D is not less than D/n2, wherein the proportionality coefficient n2 is positive number and satisfies 1 not less than n2 and less than 50, and D is the minimum diameter of the anode and cathode particles.
3. The method for optimizing internal grid marking of an electrochemical device according to claim 1 or 2, wherein: the grid is a quadrilateral grid or a hexahedral grid, and the orthogonality of the grid meets the requirement that the skewness is less than 0.3.
4. The method for optimizing internal grid marking of an electrochemical device according to claim 3, wherein: the orthogonality of the quadrilateral meshes satisfies the skewness < 0.1.
5. The method for optimizing internal grid marking of an electrochemical device according to claim 1, wherein: the conductive agent bridge is a conductive path connected between two anode particles or two cathode particles, and the conductive path is formed by connecting one or more than two conductive agent particles.
6. The method for optimizing internal grid marking of an electrochemical device according to claim 1, wherein: the information on the geometric distribution states of the positive electrode particles, the negative electrode particles, the separator, the conductive agent and the electrolyte of the secondary battery is generated based on an algorithm or a physical picture.
7. The method for optimizing internal grid marking of an electrochemical device according to claim 1, wherein: the positive electrode particles are particles obtained by agglomerating the positive electrode primary particles, and the negative electrode particles are negative electrode active material particles.
8. A device for optimizing a method of grid marking inside an electrochemical device, comprising: the device comprises a memory and a processor, wherein at least one program instruction is stored in the memory, and the processor is used for realizing the optimization method of the internal grid marking of the electrochemical device according to any one of claims 1 to 7 by loading and executing the at least one program instruction.
9. A computer storage medium, characterized in that: the computer storage medium has stored therein at least one program instruction that is loaded and executed by a processor to implement the method for optimizing the internal grid marking of an electrochemical device according to any one of claims 1 to 7.
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| CN113821942B (en) * | 2021-11-23 | 2022-03-15 | 苏州易来科得科技有限公司 | Method and device for marking the internal microstructure of an electrochemical device |
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