CN116305986A - Method, device and storage medium for marking agglomerate grains inside electrochemical device - Google Patents
Method, device and storage medium for marking agglomerate grains inside electrochemical device Download PDFInfo
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- G06F30/20—Design optimisation, verification or simulation
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- H—ELECTRICITY
- H01—ELECTRIC ELEMENTS
- H01M—PROCESSES OR MEANS, e.g. BATTERIES, FOR THE DIRECT CONVERSION OF CHEMICAL ENERGY INTO ELECTRICAL ENERGY
- H01M10/00—Secondary cells; Manufacture thereof
- H01M10/05—Accumulators with non-aqueous electrolyte
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Abstract
The invention discloses a marking method of agglomerate grains in an electrochemical device, which is used for numerically simulating and calculating electrochemical performance of a secondary battery, and comprises the following steps of obtaining microscopic state distribution information of anode grains, cathode grains, diaphragms, conductive agents and electrolytes in the secondary battery; generating a two-dimensional or three-dimensional microstructure graph based on the acquired microscopic state distribution information; generating a background grid using grid generation software based on the generated graphic; obtaining the grid size d of the optimized background grid; obtaining the particle size r of the agglomerated particles; the value of the parameter y, y= (2rχη/w)/(2r/dχδ), is calculated. The invention also discloses a device and a storage medium using the method. The method can better mark the internal grid size of the positive and negative electrode aggregate particles in the internal microstructure of the electrochemical device, can better ensure the calculation precision, accelerates the calculation convergence and improves the calculation efficiency.
Description
Technical Field
The invention relates to the field of electrochemical device simulation, in particular to a marking method, a marking device and a storage medium for agglomerate grains in an electrochemical device.
Background
One of the secondary batteries is a battery made of a positive electrode material, a negative electrode material, a conductive agent, an electrolyte and a separator, and a main representative of such a structure is a lithium ion battery. Lithium ion batteries are widely used in various fields such as automobiles, electrons, energy storage and the like because of high energy density. In the design process of a battery, it is important to evaluate the electrochemical characteristics of the battery in advance, so that it is important to design a battery that meets the demand. Simulation of the performance of electrochemical devices by electrochemical models is one of the current mainstream cell design approaches, and the current mainstream electrochemical phase model includes: three-dimensional models, mesoscale models, particle stacking models, etc., which require acquisition of geometric distribution information inside the battery prior to calculation to predict electrochemical performance of the battery, patent CN113821942B discloses a method for grid marking of an electrochemical device microstructure, which marks the microstructure of the electrochemical device by a background grid to achieve accurate simulation. Patent CN115587521a discloses a method of adjusting the size of a background grid for numerically simulating battery performance by the width of the narrowest part of a conductive agent bridge, and how to further optimize the labeling method when the positive electrode particles or the negative electrode particles inside the secondary battery are agglomerates becomes a problem to be solved.
Disclosure of Invention
In order to overcome the deficiencies of the prior art, embodiments of the present invention provide a method, apparatus and storage medium for marking agglomerated particles within an electrochemical device.
In order to achieve the above purpose, the invention adopts the following technical scheme:
a method for labeling agglomerate grains inside an electrochemical device for numerically simulating and calculating electrochemical performance of a secondary battery according to a first aspect, comprising the steps of:
acquiring microscopic state distribution information of anode particles, cathode particles, diaphragms, conductive agents and electrolytes in the secondary battery; wherein at least one of the positive electrode particles or the negative electrode particles is an agglomerate formed by agglomeration of primary particles;
generating a two-dimensional or three-dimensional microstructure graph based on the acquired microscopic state distribution information;
generating a background grid of the microstructure pattern by using grid generating software based on the generated microstructure pattern;
obtaining the grid size d of the optimized background grid;
obtaining the particle size r of the positive electrode or negative electrode agglomerated particles;
calculating the value of the parameter y, y= (2rxη/w)/(2r/dxδ),
wherein:
η is the porosity of the interior of the electrode corresponding to the agglomerated particles;
w is the particle size of the primary particles; the positive electrode or negative electrode agglomerated particles are formed by agglomeration of primary particles;
d is the grid size of the anode or cathode agglomerate grain after internal optimization, and the initial value of D is set as D;
delta is a proportionality coefficient, and the value of delta satisfies: delta is more than 0 and less than or equal to 50.
When y is more than or equal to 0.8 and less than or equal to 1.2, D=d;
when y is less than 0.8 or y is more than 1.2, D and delta are adjusted, D is less than or equal to D until y is less than or equal to 0.8 and less than or equal to 1.2;
the size of the grid refers to the size of the longest one of the edges intersecting a grid node. The optimization of d can be realized according to a topological optimization algorithm of grid software, or can be obtained by learning and optimizing through an artificial intelligence algorithm based on empirical data.
Preferably, the dimension d of the individual cells of the background cell is adjusted to be equal to or less than the narrowest conductive agent bridge width L. The inventor finds that when the size of the single grid of the background grid can be covered by the narrowest part of the conductive agent bridge, the grid under the size is utilized for simulation calculation, and the accuracy of the simulation result is obviously improved.
For the type selection of the background mesh, the mesh may be triangular, quadrangular, 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 surfaces of particles at the two lateral outermost sides in the extending direction of the two positive electrode or negative electrode agglomerated particles. Since there are many microscopic bridges of conductive agent inside the electrode, the present invention L is the narrowest width among all the bridges of conductive agent.
Preferably, the dimension d of the grid satisfies d.ltoreq.L/n 1, where the scaling factor n1 is a positive number and satisfies 1.ltoreq.n1 < 20. The selection of the side length of the mesh should be made with reference to the absolute length of the side length of the mesh in addition to the width of the narrowest conductive agent bridge, and n1 may be made with consideration of selecting a smaller number to prevent too much effort from being consumed by the excessive mesh density when the width of the narrowest conductive agent bridge is made by the conductive agent of a certain type of battery. When the characteristics of the conductive agent of a particular type of battery result in a wide width of the narrowest conductive agent bridge, n1 may be considered to select a larger number to increase the grid density and increase the accuracy of the result.
The mesh is further arranged such that the dimension D of the mesh also satisfies d.ltoreq.D/n 2, wherein the scaling factor n2 is a positive number and satisfies 1.ltoreq.n2 < 50, D being the minimum diameter of the positive or negative agglomerate grains. The mesh size is set in consideration of not only the relationship with the narrowest conductive agent bridge width but also the relationship with the positive or negative electrode agglomerate grains to achieve the best calculation efficiency and accuracy, specifically, the mesh side length should satisfy the above calculation formula, at which time the marking accuracy of the mesh is optimal for the simulation calculation.
Preferably, the grid is a quadrilateral grid or a hexahedral grid, and the grid orthogonality satisfies a skewness of < 0.3. Generally, the grids can be triangular, quadrilateral, tetrahedral, hexahedral and other shapes, for numerical simulation of the battery, the inventor finds that the calculation effect obtained by selecting the quadrilateral grid or the hexahedral grid is better than that obtained by other grids, the orthogonality of the grids has a relatively obvious high influence on square results, and when the number of the grids is sparse, the better the orthogonality of the grids is, the lower the skewness is, and the higher the accuracy of the calculation results is.
Further, when a quadrangle is adopted as the lattice morphology, the orthogonality of the tetrahedral lattice satisfies a skewness < 0.1. When the quadrilateral grid is adopted, the orthogonality skewness of the grid is less than 0.1, and the simulation result is more accurate.
Further, the conductive agent bridge is a conductive path connected between two positive electrode particles or negative electrode agglomerated particles, and the conductive path is formed by connecting one or more conductive agent particles. In general, the conductive agent bridge between the positive electrode or negative electrode agglomerate grains is composed of a plurality of conductive agent grains in which grains are continuously arranged, the conductive agent bridge is connected between two positive electrode or negative electrode agglomerate grains, and the shape of the conductive agent bridge is irregular. In extreme cases, it may occur that two positive or negative electrode agglomerate particles are connected by one conductive agent particle, in which case the narrowest width of the conductive agent bridge is the diameter of one conductive agent particle.
The agglomerated particles in this patent may be positive electrode particles, or negative electrode particles, as well as other particles. The positive electrode particles, particularly lithium salt type positive electrode particles commonly used at present, are formed by agglomerating primary particles in an electrolyte. The negative electrode particles are primary active particles. If in some applications the negative electrode material or other materials are in an agglomerated state in the electrolyte, it may also be marked in the manner of the present invention.
Further, microscopic state distribution information of the positive electrode particles, the negative electrode particles, the separator, the conductive agent and the electrolyte of the electrochemical device is generated based on an algorithm or a physical picture. The model for numerical simulation calculation can be a virtual battery generated based on an algorithm or a true battery made by proofing, and both can be used for calculation of battery performance.
Further, the value of delta satisfies 10 < delta < 25. When δ is within this range, the grid density can meet the more accurate simulation demand than other values, without increasing the consumption of the calculation force too much.
In a second aspect of the present invention there is provided a device for a method of labelling agglomerate grains inside an electrochemical device, the device comprising a memory and a processor, the memory having stored therein at least one program instruction, the processor being adapted to carry out the method as described above by loading and executing the at least one program instruction.
In a third aspect of the present invention, there is provided a computer storage medium having stored therein at least one program instruction that is loaded and executed by a processor to implement the method described above.
The patent discloses a method for better marking the positions of nodes in the inside of positive and negative electrode agglomerate grains in the microstructure in an electrochemical device. The marking method is optimized, so that the calculation accuracy can be better ensured, the calculation convergence is accelerated, and the calculation efficiency is improved.
The foregoing and other objects, features and advantages of the invention will be apparent from the following more particular description of preferred embodiments, as illustrated in the accompanying drawings.
Drawings
In order to more clearly illustrate the embodiments of the invention or the technical solutions in the prior art, the drawings that are required in the embodiments or the description of the prior art will be briefly described, it being obvious that the drawings in the following description are only some embodiments of the invention, and that other drawings may be obtained according to these drawings without inventive effort for a person skilled in the art.
Fig. 1 is a schematic structural view of a bridge of positive electrode particles and a conductive agent for use in the present invention.
FIG. 2 is a schematic diagram of a background grid generated and optimized based on acquired microscopic state distribution information.
Reference numerals of the above drawings: 1. positive electrode particles; 2. a conductive agent bridge; 3. and (5) a grid.
Detailed Description
The following description of the embodiments of the present invention will be made clearly and completely with reference to the accompanying drawings, in which it is apparent that the embodiments described are only some embodiments of the present invention, but not all embodiments. All other embodiments, which can be made by those skilled in the art based on the embodiments of the invention without making any inventive effort, are intended to be within the scope of the invention.
Examples: the invention discloses a marking method for agglomerate grains in an electrochemical device, which can be used for numerical simulation calculation of electrochemical performance of a secondary battery.
The method comprises the following specific operation steps:
and acquiring microscopic state distribution information of positive electrode particles 1, negative electrode particles, a diaphragm, a conductive agent and electrolyte in the secondary battery, wherein the positive electrode particles 1 are agglomerated particles obtained by agglomerating positive electrode primary particles made of lithium salt, and the negative electrode particles are carbon material active particles. The positive electrode particles 1 are ternary positive electrode polycrystal (taking Ni60 as an example), the negative electrode particles are graphite, the geometric state distribution information comes from a model of numerical simulation calculation, and the method for optimizing grid marking of the positive electrode agglomerated particles further comprises the following steps:
based on the obtained microscopic state distribution information, a two-dimensional microscopic structure graph is generated, and if a three-dimensional microscopic structure graph is obtained, the method can also be used for grid generation and optimization by a two-position structure graph similar method.
Based on the microstructure graph, generating a background grid 3 of the microstructure graph by using grid generating software, wherein the grid 3 is quadrilateral, and the orthogonality skewness of the grid 3 is less than 0.1;
and acquiring the grid 3 size d of the optimized background grid 3. The specific method is that based on the generated graph, a grid generating software is utilized to generate a background grid 3, the grid 3 is a quadrilateral grid 3, and the orthogonality of the quadrilateral grid 3 meets the skewness of 0.05.
As shown in fig. 1, including 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 in the figure, where L2 > L1, l1=2μm is the width of the narrowest conductive agent bridge 2.
The size d of the individual mesh 3 of the background mesh 3 is adjusted to be equal to or smaller than the narrowest conductive agent bridge 2 width l=2 μm, d=0.4 μm. Wherein the dimensions d of the grid 3 all satisfy d.ltoreq.L/n 1, where n1=5, n1 satisfying 1.ltoreq.n1 < 20.
Meanwhile, the size d=0.4 μm of the mesh 3 also satisfies d.ltoreq.d/n 2, wherein the minimum diameter of the positive electrode particles 1 is 10 μm, d=10 μm, n2=25, and n2 satisfies 1.ltoreq.n2 < 50.
FIG. 2 is a schematic diagram of a background grid generated and optimized based on acquired microscopic state distribution information. As can be seen from fig. 2, the grid 3 at the boundary of the positive electrode pellet 1 and the conductive agent bridge 2 has been adjusted such that the grid 3 overlapping the boundary of the positive electrode pellet 1 and the conductive agent bridge 2 is entirely located inside or outside the boundary, thereby facilitating further adjustment of the grid 3.
The following steps further adjust the size of the grid 3 inside the positive electrode particles 1 based on the background grid 3 generated in fig. 2.
Obtaining the radius r of the positive electrode particles 1, wherein r is 5 mu m;
calculating the value of the parameter y, y= (2rxη/w)/(2r/dxδ),
y=（10μm×30%/1μm）/(10μm/0.4μm×0.12)，
wherein:
η is the porosity of the inside of the positive electrode and is 30%;
w is the particle diameter of the primary particles and is 1 μm;
d is the grid size of the cathode particles 1 after internal optimization, and the initial value of D is set to be D and is 0.4 mu m;
the value of δ satisfies: delta is more than 0 and less than or equal to 50 and is 0.12;
at this time, y=1, and when y is 0.8.ltoreq.y.ltoreq.1.2, d=0.4 μm;
when y < 0.8 or y > 1.2, for example, y=0.5, D and δ are adjusted, and when D is adjusted, the size of the grid D inside the positive electrode particle 1 should first be as uniform as possible with the outer size, and if the above condition cannot be satisfied, D is ensured to be equal to or less than D until the value of y satisfies 0.8 equal to or less than y is equal to or less than 1.2. When a plurality of groups of D and delta meet the conditions, in order to ensure the calculation efficiency, a group with larger numerical value of D is selected as the size of the grid inside the positive electrode particle 1, so that the selection can save more calculation force and is more convenient for the setting and adjustment of the grid.
It should be noted that the adjustment of D does not affect the grid 3 node marking at the boundary of the positive electrode grain 1 and other areas outside.
The optimization of the size d of the generated background grid 3 can be realized according to a self-contained topology optimization algorithm of grid software besides the method, or can be obtained by learning and optimizing through an artificial intelligence algorithm based on empirical data.
The conductive agent bridge 2 is a conductive path connected between two positive electrode particles 1, and the conductive path is formed by connecting one or more conductive agent particles. In general, the conductive agent bridge 2 between the positive electrode particles 1 is composed of a plurality of conductive agent particles arranged in succession, the conductive agent bridge 2 is connected between two positive electrode particles 1, and the shape of the conductive agent bridge 2 is irregular. In an extreme case, it is possible that two positive electrode particles 1 are connected by one conductive agent particle, and at this time, the width of the narrowest conductive agent bridge 2 is the diameter of one conductive agent particle.
The secondary battery used for simulation can be a virtual battery generated based on an algorithm or a true battery made by proofing, and after microstructure information of the two batteries is obtained, the two batteries can obtain data of battery performance through simulation calculation.
In a second aspect of the present invention there is provided a device for a method of labelling agglomerate grains inside an electrochemical device, the device comprising a memory and a processor, the memory having stored therein at least one program instruction, the processor being adapted to carry out the method as described above by loading and executing the at least one program instruction.
In a third aspect of the present invention, there is provided a computer storage medium having stored therein at least one program instruction that is loaded and executed by a processor to implement the method described above.
An apparatus for marking an interior of a secondary battery, the apparatus comprising a memory in which at least one program instruction is stored and a processor that loads and executes the at least one program instruction.
The principles and embodiments of the present invention have been described in detail with reference to specific examples, which are provided to facilitate understanding of the method and core ideas of the present invention; meanwhile, as those skilled in the art will have variations in the specific embodiments and application scope in accordance with the ideas of the present invention, the present description should not be construed as limiting the present invention in view of the above.
Claims (11)
1. A method for labeling agglomerate grains inside an electrochemical device for numerically simulating and calculating electrochemical performance of a secondary battery, comprising the steps of:
acquiring microscopic state distribution information of positive electrode particles, negative electrode particles, a diaphragm, a conductive agent and electrolyte in the secondary battery, wherein at least one of the positive electrode particles or the negative electrode particles is an aggregate formed by agglomeration of primary particles;
generating a two-dimensional or three-dimensional microstructure graph based on the acquired microscopic state distribution information;
generating a background grid of the microstructure pattern by using grid generating software based on the generated microstructure pattern;
obtaining the grid size d of the optimized background grid;
obtaining the particle size r of the positive electrode or negative electrode agglomerated particles;
calculating the value of the parameter y, y= (2rxη/w)/(2r/dxδ),
wherein:
η is the porosity of the interior of the electrode corresponding to the agglomerated particles;
w is the particle size of the primary particles;
d is the grid size of the anode or cathode agglomerate grain after internal optimization, and the initial value of D is set as D;
delta is a proportionality coefficient, and the value of delta satisfies: delta is more than 0 and less than or equal to 50;
when y is more than or equal to 0.8 and less than or equal to 1.2, D=d;
when y is less than 0.8 or y is more than 1.2, D and delta are adjusted, D is less than or equal to D until y is less than or equal to 0.8 and less than or equal to 1.2.
2. A method for marking agglomerated particles inside an electrochemical device according to claim 1, wherein: the size d of the individual cells of the background cell is adjusted to be equal to or smaller than the narrowest conductive agent bridge width L.
3. A method for marking agglomerated particles inside an electrochemical device according to claim 1, wherein: the side length of the background grid satisfies d is less than or equal to L/n1, wherein the proportionality coefficient n1 is a positive integer and satisfies 1 is less than or equal to n1 and less than 20.
4. A method for marking agglomerated particles inside an electrochemical device according to claim 3, wherein: the side length of the background grid also satisfies D less than or equal to D/n2, wherein the proportionality coefficient n2 is a positive integer and satisfies 1 less than or equal to n2 less than 50, and D is the minimum diameter of the positive electrode or negative electrode agglomerate particles.
5. A method for marking agglomerated particles inside an electrochemical device according to claim 1, wherein: the grid is a quadrilateral grid or a hexahedral grid, and the grid orthogonality satisfies the skewness less than 0.3.
6. A method for marking agglomerate grains inside an electrochemical device according to claim 5, wherein: the orthogonality of the quadrilateral mesh satisfies a skewness of < 0.1.
7. A method for marking agglomerated particles inside an electrochemical device according to claim 2, wherein: the conductive agent bridge is a conductive path connected between two positive electrode or negative electrode agglomerated particles, and the conductive path is formed by connecting one or more conductive agent particles.
8. A method for marking agglomerated particles inside an electrochemical device according to claim 1, wherein: the microscopic state distribution information of the anode particles, the cathode particles, the diaphragm, the conductive agent and the electrolyte of the electrochemical device is generated based on an algorithm or a physical picture.
9. A method for marking agglomerated particles inside an electrochemical device according to claim 1, wherein: the value of delta satisfies 10 < delta less than or equal to 25.
10. A device for a method of marking agglomerated particles inside an electrochemical device, characterized in that: the device comprising a memory having stored therein at least one program instruction and a processor that, upon loading and executing the at least one program instruction, implements the method of marking agglomerated particles inside an electrochemical device according to any one of claims 1 to 9.
11. A computer storage medium, characterized by: the computer storage medium having stored therein at least one program instruction that is loaded and executed by a processor to implement the method of marking agglomerated particles inside an electrochemical device according to any one of claims 1 to 9.
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