A characterization and analysis method, system, electronic device and storage medium for cluster dynamic properties

Abstract

The characterization and analysis method, system, electronic device and computer-readable storage medium for the dynamic properties of clusters provided in the present application obtain atomic trajectory data; obtain average atomic trajectory based on the atomic trajectory data; and obtain the dynamic lifetime of the cluster based on the average atomic trajectory. Compared with previous qualitative characterization methods, the present application solves the problem that previous methods only consider the temporary detachment of atoms caused by thermal motion, but do not consider the influence of temporary binding of atoms, resulting in inaccurate calculation results. The present application can simultaneously consider the temporary detachment and binding of atoms through the method of atomic trajectory averaging, making the calculation of the dynamic lifetime of the cluster more accurate. It can be widely used in the lifetime calculation of various types of clusters, is universal, and is applicable to the characterization and analysis of cluster materials such as elemental metals, multinary metals, metal oxides, non-metallic elements, and non-metallic compounds.

Description

Technical Field

[0001] The present application relates to the field of material computing technology, and in particular to a characterization and analysis method for cluster dynamic properties, an analysis system, an electronic device, and a computer-readable storage medium. Background Art

[0002] Clusters, materials consisting of a few to thousands of atoms, have emerged as a class of nanomaterials over the past 40 years. Due to strong quantum confinement, the properties of the entire cluster can be altered by controlling individual atoms. Compared to bulk materials, clusters offer a vast range of controllable properties, finding widespread applications in physics, chemistry, materials science, biology, and medicine. Therefore, characterizing and analyzing the various properties and performance of clusters has become a key focus across various fields. The dynamics of clusters is a crucial aspect of their properties.

[0003] The common methods for characterizing cluster dynamics properties are as follows:

[0004] In this method, a function P(t,t n ;t * ), the function has only two values ​​0 and 1. When the atoms in the cluster are at t n and t n +t time, and all atoms have not left the cluster between these two times, P = 1. Otherwise, P = 0. This method takes into account the existence of thermal motion, and atoms may leave the cluster at some moment, so a tolerance time t is set. * , the tolerance time is expressed in t n and t n +t time, atoms can be allowed to leave the cluster within a time not exceeding the tolerance time width, and P = 1 still holds. Based on the definition of P, a new function n(t) is established, as shown in formula (1):

[0005]

[0006] n(t) decays exponentially and can be expressed as n(t) = n0exp(-t / τ). By fitting the functional relationship between n(t) and t, the kinetic lifetime τ of the cluster can be obtained.

[0007] The above method takes into account the physical phenomenon of atoms detaching from clusters in a short period of time due to thermal motion, and can effectively calculate the kinetic lifetime of clusters. However, this method has an obvious problem: in complex environments, atoms surrounding the cluster may also temporarily bind to the cluster due to thermal motion, increasing the number of atoms in the cluster and changing the original cluster. After a short period of binding, atoms may leave the cluster and form a new cluster (this cluster has the same number of atoms as the original cluster). Summary of the Invention

[0008] In view of this, it is necessary to provide a characterization and analysis method, analysis system, electronic device and computer-readable storage medium for cluster dynamics properties that can accurately characterize and analyze cluster dynamics properties to address the existing technical defects that cannot be quantitatively characterized.

[0009] To solve the above problems, this application adopts the following technical solutions:

[0010] One of the purposes of this application is to provide a method for characterizing and analyzing the dynamic properties of clusters, comprising the following steps:

[0011] Acquire atomic trajectory data;

[0012] obtaining an average atomic trajectory based on the atomic trajectory data;

[0013] The kinetic lifetime of the cluster is obtained based on the average atomic trajectory.

[0014] In some embodiments, the step of obtaining atomic trajectory data specifically includes the following steps: obtaining atomic trajectory data using a molecular dynamics simulation method.

[0015] In some embodiments, the step of obtaining the average atomic trajectory according to the atomic trajectory data specifically includes the following steps:

[0016] According to the atomic trajectory data, different average widths Δt are set, and the three coordinates of each atom are averaged. The specific method for averaging the coordinates of the j-th atom is as follows:

[0017]

[0018] Among them, t i represents the i-th moment, T n Indicates the total number of times, r j (t) represents the coordinates of the jth atom at time t.

[0019] In some embodiments, the average width Δt is achieved by the following steps:

[0020] Calculating an interatomic radial distribution function, wherein a first minimum value in the interatomic radial distribution function is a cutoff radius between atoms;

[0021] According to the cutoff radius between atoms, starting from a certain atom, search for neighboring atoms around it, and based on these neighboring atoms, search for neighboring atoms of these neighboring atoms, and iterate until no neighboring atoms are found. The atoms found are a cluster;

[0022] Track the evolution of the clusters, starting from the appearance of the cluster and ending when the cluster size changes, which is counted as one appearance;

[0023] In this way, the frequencies of clusters of different sizes are calculated, and a curve showing the frequencies of clusters of different sizes varying with the average width is obtained. The inflection point of the curve corresponds to the average width Δt.

[0024] In some embodiments, the step of obtaining the kinetic lifetime of the cluster according to the average atomic trajectory specifically includes the following steps:

[0025] Define a function P(t,t n ), the function has only two values ​​0 and 1, where t n represents the nth moment, and t represents the time interval;

[0026] When the atoms in the cluster are at t n and t n +t time, and no atoms leave the cluster between these two times, P = 1; otherwise, P = 0;

[0027] Based on the definition of P, a new function n(t) is established as shown below

[0028]

[0029] Among them, P j represents the P value corresponding to the cluster of size j, N t Indicates the total time step.

[0030] According to the form of n(t)=n0exp(-t / τ), the kinetic lifetime τ of the cluster can be obtained by fitting the functional relationship between n(t) and t.

[0031] The second object of this application is to provide an analysis system for the characterization and analysis method of cluster dynamic properties, comprising:

[0032] an atomic trajectory construction unit, used for obtaining atomic trajectory data;

[0033] an average trajectory construction unit, configured to obtain an average atomic trajectory according to the atomic trajectory data;

[0034] A kinetic lifetime unit is used to obtain the kinetic lifetime of the cluster according to the average atomic trajectory.

[0035] The third object of this application is to provide an electronic device comprising a processor, a memory and a communication interface, wherein the memory stores one or more programs, and the one or more programs are executed by the processor, and the one or more programs include instructions for executing the steps in any one of the methods described.

[0036] A fourth object of the present application is to provide a computer-readable storage medium, wherein the computer-readable storage medium stores a computer program for electronic data exchange, wherein the computer program enables a computer to execute the steps of the described method.

[0037] This application adopts the above technical solution, and its beneficial effects are as follows:

[0038] The characterization and analysis method, system, electronic device and computer-readable storage medium for the dynamic properties of clusters provided in the present application obtain atomic trajectory data; obtain average atomic trajectory based on the atomic trajectory data; and obtain the dynamic lifetime of the cluster based on the average atomic trajectory. Compared with previous qualitative characterization methods, the present application solves the problem that previous methods only consider the temporary detachment of atoms caused by thermal motion, but do not consider the influence of temporary binding of atoms, resulting in inaccurate calculation results. The present application can simultaneously consider the temporary detachment and binding of atoms through the method of atomic trajectory averaging, making the calculation of the dynamic lifetime of the cluster more accurate. It can be widely used in the lifetime calculation of various types of clusters, is universal, and is applicable to the characterization and analysis of cluster materials such as elemental metals, multinary metals, metal oxides, non-metallic elements, and non-metallic compounds. BRIEF DESCRIPTION OF THE DRAWINGS

[0039] In order to more clearly illustrate the technical solutions of the embodiments of the present application, the following briefly introduces the drawings required for use in the embodiments of the present application or the description of the prior art. Obviously, the drawings described below are only some embodiments of the present application. For ordinary technicians in this field, other drawings can be obtained based on these drawings without any creative work.

[0040] Figure 1 This is a flowchart of the steps of the method for characterizing and analyzing the dynamic properties of clusters provided in Example 1 of the present invention.

[0041] Figure 2 In the alumina melt provided in Example 1 of the present invention, AlO n The frequency of clusters with n=4 and 5 increases with the average width (T n ) changes.

[0042] Figure 3 In the alumina melt provided in Example 1 of the present invention, AlO n Cluster lifetime fitting results for clusters n=4 and 5.

[0043] Figure 4 This is a schematic diagram of the structure of the characterization and analysis system for cluster dynamic properties provided in Example 2 of the present invention.

[0044] Figure 5 This is a schematic diagram of the structure of an electronic device provided in Example 3 of the present invention. DETAILED DESCRIPTION

[0045] The following describes in detail embodiments of the present application, examples of which are shown in the accompanying drawings, wherein the same or similar reference numerals throughout represent the same or similar elements or elements having the same or similar functions. The embodiments described below with reference to the accompanying drawings are exemplary and are intended to be used to explain the present application, and should not be construed as limiting the present application.

[0046] In the description of this application, it should be understood that the terms "upper", "lower", "horizontal", "inside", "outside", etc., indicating orientations or positional relationships, are based on the orientations or positional relationships shown in the accompanying drawings, and are only for the convenience of describing this application and simplifying the description, rather than indicating or implying that the device or element referred to must have a specific orientation, be constructed and operated in a specific orientation, and therefore should not be understood as a limitation on this application.

[0047] Furthermore, the terms "first" and "second" are used for descriptive purposes only and should not be construed as indicating or implying relative importance or implicitly specifying the number of the technical features being referred to. Thus, a feature defined as "first" or "second" may explicitly or implicitly include one or more of the features. Throughout the description of this application, "plurality" means two or more, unless otherwise specifically defined.

[0048] In order to make the purpose, technical solutions and advantages of this application more clear, this application is further described in detail below with reference to the accompanying drawings and embodiments.

[0049] Example 1

[0050] See also Figure 1 , which is a step flow chart of the characterization and analysis method of cluster dynamic properties provided in this embodiment, including the following steps S110 to S130, and the specific implementation method of each step is described in detail below.

[0051] Step S110: Acquire atomic trajectory data.

[0052] In this embodiment, the step of obtaining atomic trajectory data specifically includes the following steps: obtaining atomic trajectory data using a molecular dynamics simulation method.

[0053] It can be understood that before calculating the cluster lifetime, the molecular dynamics simulation method is used to set simulation conditions, such as temperature and pressure, to simulate the system.

[0054] Specifically, the system is first simulated using a constant temperature and constant pressure ensemble to obtain the average volume of the system. Then, the volume of the simulation box is adjusted to the same as the average volume, and the simulation is repeated using the constant temperature and constant volume ensemble. The simulation duration must be 10 to 100 times the maximum relaxation time of the system. The time interval between atomic coordinate outputs in molecular simulations is one-tenth of the fastest relaxation time of the system to ensure complete sampling.

[0055] Step S120: obtaining an average atomic trajectory according to the atomic trajectory data.

[0056] In this embodiment, the step of obtaining the average atomic trajectory according to the atomic trajectory data specifically includes the following steps:

[0057] According to the atomic trajectory data, different average widths Δt are set, and the three coordinates of each atom are averaged. The specific method for averaging the coordinates of the j-th atom is as follows:

[0058]

[0059] Among them, t i represents the i-th moment, T n Indicates the total number of times, r j (t) represents the coordinates of the jth atom at time t.

[0060] It can be understood that the averaging method shown in this embodiment obtains the average atomic trajectory, which can make the calculation of the cluster dynamic lifetime more realistic.

[0061] In this embodiment, the average width Δt is achieved by the following steps:

[0062] Calculate the interatomic radial distribution function, where the first minimum in the interatomic radial distribution function is the cutoff radius between atoms; based on the cutoff radius between atoms, start with a certain atom and search for the surrounding neighboring atoms, then search for the neighboring atoms of these neighboring atoms based on these neighboring atoms, and iterate until no neighboring atoms can be found, and the searched atoms are a cluster; track the evolution of the cluster, starting from the appearance of the cluster and ending when the cluster size changes, which is recorded as one appearance; using this method, calculate the frequency of occurrence of clusters of different sizes, and obtain a curve showing the change in frequency of occurrence of clusters of different sizes versus average width, where the inflection point of the curve corresponds to the average width Δt.

[0063] See also Figure 2 , which is a curve showing the frequency of clusters of different sizes varying with the average width obtained in this embodiment, wherein the inflection point of the curve corresponds to the optimal average width.

[0064] Step S130: obtaining the kinetic lifetime of the cluster according to the average atomic trajectory.

[0065] In this embodiment, the step of obtaining the kinetic lifetime of the cluster according to the average atomic trajectory specifically includes the following steps:

[0066] Define a function P(t,t n ), the function has only two values ​​0 and 1, where t n represents the nth moment, and t represents the time interval;

[0067] When the atoms in the cluster are at t n and t n +t time, and no atoms leave the cluster between these two times, P = 1; otherwise, P = 0;

[0068] Based on the definition of P, a new function n(t) is established as shown below:

[0069]

[0070] Among them, P j represents the P value corresponding to the cluster of size j, N t Indicates the total time step.

[0071] According to the form of n(t)=n0exp(-t / τ), the kinetic lifetime τ of the cluster can be obtained by fitting the functional relationship between n(t) and t.

[0072] The above method of this application was tested in an alumina melt and found to be feasible. According to this method, the radial distribution function between aluminum ions and oxygen ions in the crystal was first calculated to obtain the cutoff radius between aluminum ions and oxygen atoms; then, after averaging the coordinates, the relationship between the frequency of occurrence of each cluster and the average step length was calculated, as shown in Figure 2. Figure 2 As shown. Figure 2 The average width in this system is 60ps; finally, n(t) is calculated and fitted, and the results are as follows Figure 3 shown.

[0073] Compared with previous qualitative characterization methods, Example 1 of the present application solves the problem that previous methods only consider the temporary detachment of atoms caused by thermal motion, but do not consider the influence of temporary binding of atoms, which makes the calculation results inaccurate. The present application can simultaneously consider the temporary detachment and binding of atoms through the method of atomic trajectory averaging, making the calculation of cluster dynamic lifetime more accurate. It can be widely used in the lifetime calculation of various types of clusters, has universality, and is applicable to the characterization and analysis of cluster materials such as elemental metals, multinary metals, metal oxides, non-metallic elements, and non-metallic compounds.

[0074] Example 2

[0075] See also Figure 4 , which is a schematic diagram of the structure of the characterization and analysis system for cluster dynamic properties provided in Example 2, including an atomic trajectory construction unit 110, an average trajectory construction unit 120, and a dynamic lifetime unit 130. The specific implementation of each step is described in detail below.

[0076] The system construction unit 110 is used to obtain atomic trajectory data.

[0077] In this embodiment, the system construction unit 110 uses a molecular dynamics simulation method to obtain atomic trajectory data.

[0078] It can be understood that before calculating the cluster lifetime, the molecular dynamics simulation method is used to set simulation conditions, such as temperature and pressure, to simulate the system.

[0079] Specifically, the system is first simulated using a constant temperature and constant pressure ensemble to obtain the average volume of the system. Then, the volume of the simulation box is adjusted to the same as the average volume, and the simulation is repeated using the constant temperature and constant volume ensemble. The simulation duration must be 10 to 100 times the maximum relaxation time of the system. The time interval between atomic coordinate outputs in molecular simulations is one-tenth of the fastest relaxation time of the system to ensure complete sampling.

[0080] The interface density distribution unit 120 is used to obtain an average atomic trajectory according to the atomic trajectory data.

[0081] In this embodiment, the step of obtaining the average atomic trajectory according to the atomic trajectory data by the interface density distribution unit 120 specifically includes:

[0082] According to the atomic trajectory data, different average widths Δt are set, and the three coordinates of each atom are averaged. The specific method for averaging the coordinates of the j-th atom is as follows:

[0083]

[0084] Among them, t i represents the i-th moment, T n Indicates the total number of times, r j (t) represents the coordinates of the jth atom at time t.

[0085] It can be understood that the averaging method shown in this embodiment obtains the average atomic trajectory, which can make the calculation of the cluster dynamic lifetime more realistic.

[0086] In this embodiment, the average width Δt is achieved by the following steps:

[0087] Calculate the interatomic radial distribution function, where the first minimum in the interatomic radial distribution function is the cutoff radius between atoms; based on the cutoff radius between atoms, start with a certain atom and search for the surrounding neighboring atoms, then search for the neighboring atoms of these neighboring atoms based on these neighboring atoms, and iterate until no neighboring atoms can be found, and the searched atoms are a cluster; track the evolution of the cluster, starting from the appearance of the cluster and ending when the cluster size changes, which is recorded as one appearance; using this method, calculate the frequency of occurrence of clusters of different sizes, and obtain a curve showing the change in frequency of occurrence of clusters of different sizes versus average width, where the inflection point of the curve corresponds to the average width Δt.

[0088] See also Figure 2 , which is a curve showing the frequency of clusters of different sizes varying with the average width obtained in this embodiment, wherein the inflection point of the curve corresponds to the optimal average width.

[0089] The kinetic lifetime unit 130 is used to obtain the kinetic lifetime of the cluster according to the average atomic trajectory.

[0090] In this embodiment, the step of obtaining the kinetic lifetime of the cluster according to the average atomic trajectory by the kinetic lifetime unit 130 specifically includes:

[0091] Define a function P(t,t n ), the function has only two values ​​0 and 1, where t n represents the nth moment, and t represents the time interval;

[0092] When the atoms in the cluster are at t n and t n +t time, and no atoms leave the cluster between these two times, P = 1; otherwise, P = 0;

[0093] Based on the definition of P, a new function n(t) is established as shown below

[0094]

[0095] Among them, P j represents the P value corresponding to the cluster of size j, N t Indicates the total time step.

[0096] According to the form of n(t)=n0exp(-t / τ), the kinetic lifetime τ of the cluster can be obtained by fitting the functional relationship between n(t) and t.

[0097] Compared with the previous qualitative characterization system, Example 2 of the present application solves the problem that the previous method only considers the temporary detachment of atoms caused by thermal motion, but does not consider the influence of the temporary binding of atoms, which makes the calculation results inaccurate. The present application can simultaneously consider the temporary detachment and binding of atoms through the atomic trajectory averaging method, making the calculation of the cluster dynamic lifetime more accurate. It can be widely used in the lifetime calculation of various types of clusters. It is universal and can be applied to the characterization and analysis of cluster materials such as elemental metals, multinary metals, metal oxides, non-metallic elements, and non-metallic compounds.

[0098] Example 3

[0099] See also Figure 5 , Figure 5 This is a structural diagram of an electronic device provided in an embodiment of the present application. The medical device includes: one or more processors, one or more memories, one or more communication interfaces, and one or more programs; the one or more programs are stored in the memory and are configured to be executed by the one or more processors.

[0100] The above program includes instructions for performing the following steps:

[0101] Acquire atomic trajectory data;

[0102] obtaining an average atomic trajectory based on the atomic trajectory data;

[0103] The kinetic lifetime of the cluster is obtained based on the average atomic trajectory.

[0104] Among them, all relevant contents of each scenario involved in the above method embodiment can be referred to the functional description of the corresponding functional module, and will not be repeated here.

[0105] It should be understood that the above-mentioned memory may include read-only memory and random access memory, and provides instructions and data to the processor. A portion of the memory may also include non-volatile random access memory. For example, the memory may also store information about the device type.

[0106] In the embodiments of the present application, the processor of the above-mentioned device may be a central processing unit (CPU), and the processor may also be other general-purpose processors, digital signal processors (DSPs), application-specific integrated circuits (ASICs), field-programmable gate arrays (FPGAs) or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components, etc. The general-purpose processor may be a microprocessor or any conventional processor, etc.

[0107] It should be understood that the "at least one" involved in the embodiments of the present application refers to one or more, and "plurality" refers to two or more. "And / or" describes the association relationship of associated objects, indicating that three relationships may exist. For example, A and / or B can represent: the existence of A alone, the existence of A and B at the same time, and the existence of B alone, where A and B can be singular or plural. The character " / " generally indicates that the previous and subsequent associated objects are in an "or" relationship. "At least one of the following items" or similar expressions refers to any combination of these items, including any combination of single items or plural items. For example, at least one of a, b, or c can represent: a, b, c, ab, ac, bc, or abc, where a, b, c can be single or multiple.

[0108] Furthermore, unless otherwise indicated, ordinal numbers such as "first" and "second" in the embodiments of this application are used to distinguish multiple objects and are not used to define the order, timing, priority, or importance of multiple objects. For example, the first information and the second information are only used to distinguish different information and do not indicate differences in content, priority, transmission order, or importance between the two information.

[0109] During implementation, each step of the above method can be completed by an integrated logic circuit of hardware in a processor or by instructions in the form of software. The steps of the method disclosed in conjunction with the embodiments of the present application can be directly embodied as being executed by a hardware processor, or can be executed by a combination of hardware and software units in the processor. The software unit can be located in a storage medium mature in the art, such as a random access memory, a flash memory, a read-only memory, a programmable read-only memory, or an electrically erasable programmable memory, a register, etc. The storage medium is located in a memory, and the processor executes the instructions in the memory, and in combination with its hardware, completes the steps of the above method. To avoid repetition, a detailed description is not given here.

[0110] An embodiment of the present application also provides a computer storage medium, wherein the computer storage medium stores a computer program for electronic data exchange, and the computer program enables a computer to execute part or all of the steps of any method described in the above method embodiments.

[0111] The present application also provides a computer program product comprising a non-transitory computer-readable storage medium storing a computer program, wherein the computer program is operable to cause a computer to execute some or all of the steps of any of the methods described in the above method embodiments. The computer program product may be a software installation package.

[0112] It should be noted that for the aforementioned method embodiments, for the sake of simplicity, they are all expressed as a series of action combinations, but those skilled in the art should be aware that this application is not limited by the order of the actions described, because according to this application, certain steps can be performed in other orders or simultaneously. Secondly, those skilled in the art should also be aware that the embodiments described in the specification are all preferred embodiments, and the actions and modules involved are not necessarily required by this application.

[0113] In the above embodiments, the description of each embodiment has its own focus. For parts that are not described in detail in a certain embodiment, reference can be made to the relevant descriptions of other embodiments.

[0114] In the several embodiments provided in this application, it should be understood that the disclosed devices can be implemented in other ways. For example, the device embodiments described above are only schematic. For example, the division of the above-mentioned units is only a logical function division. In actual implementation, there may be other division methods, such as multiple units or components can be combined or integrated into another system, or some features can be ignored or not executed. Another point is that the mutual coupling or direct coupling or communication connection shown or discussed can be through some interfaces, and the indirect coupling or communication connection of devices or units can be electrical or other forms.

[0115] The units described above as separate components may or may not be physically separate, and the components shown as units may or may not be physical units, that is, they may be located in one place or distributed across multiple network units. Some or all of the units may be selected according to actual needs to achieve the purpose of the embodiments of the present application.

[0116] In addition, the functional units in the various embodiments of the present application may be integrated into a single processing unit, or each unit may exist physically separately, or two or more units may be integrated into a single unit. The aforementioned integrated units may be implemented in the form of hardware or software functional units.

[0117] If the above-mentioned integrated unit is implemented in the form of a software functional unit and sold or used as an independent product, it can be stored in a computer-readable memory. Based on this understanding, the technical solution of the present application is essentially or the part that contributes to the prior art or all or part of the technical solution can be embodied in the form of a software product. The computer software product is stored in a memory and includes several instructions for enabling a computer device (which can be a personal computer, server or TRP, etc.) to execute all or part of the steps of the various embodiments of the present application. The aforementioned memory includes: U disk, read-only memory (ROM, Read-Only Memory), random access memory (RAM, Random Access Memory), mobile hard disk, magnetic disk or optical disk and other media that can store program code.

[0118] Those skilled in the art will understand that all or part of the steps in the various methods of the above embodiments can be completed by instructing the relevant hardware through a program, and the program can be stored in a computer-readable memory, which may include: a flash drive, ROM, RAM, a magnetic disk or an optical disk, etc.

[0119] It can be understood that the various technical features of the above-described embodiments can be combined arbitrarily. In order to make the description concise, not all possible combinations of the various technical features in the above-described embodiments are described. However, as long as there is no contradiction in the combination of these technical features, they should be considered to be within the scope of this specification.

[0120] The above are merely preferred embodiments of the present application and only specifically describe the technical principles of the present application. These descriptions are intended only to explain the principles of the present application and should not be construed in any way as limiting the scope of protection of the present application. Based on the explanations herein, any modifications, equivalent substitutions, and improvements made within the spirit and principles of the present application, as well as other specific implementations of the present application that can be conceived by those skilled in the art without inventive effort, shall be included within the scope of protection of the present application.

Claims

1. A characterization and analysis method for cluster dynamics properties, characterized in that: The steps include: Acquire atomic trajectory data; obtaining an average atomic trajectory based on the atomic trajectory data; Obtaining the kinetic lifetime of the cluster according to the average atomic trajectory specifically comprises the following steps: Define a function , this function has only two values ​​0 and 1, where represents the nth moment, Indicates a time interval; When the atoms in the cluster are and At the same time, no atoms leave the cluster, and between these two times, no atoms leave the cluster. ; In all other cases, ; based on Definition, create a new function , as shown below in: represents the P value corresponding to the cluster of size j, represents the total time step; according to In the form of and The functional relationship between them can be used to obtain the dynamical lifetime of the cluster. .

2. The method for characterizing and analyzing cluster dynamics properties according to claim 1, wherein: The step of obtaining atomic trajectory data specifically includes the following steps: obtaining atomic trajectory data using a molecular dynamics simulation method.

3. The characterization and analysis method for cluster dynamics properties according to claim 1, characterized in that: The step of obtaining the average atomic trajectory according to the atomic trajectory data specifically includes the following steps: According to the atomic trajectory data, different average widths are set , average the three coordinates of each atom, average the The specific method for atomic coordinates is as follows: in, Indicates the A moment, Indicates the total number of times, express Moment The coordinates of the atoms.

4. The characterization and analysis method for cluster dynamics properties according to claim 3, characterized in that: The average width This is achieved by the following steps: Calculating an interatomic radial distribution function, wherein a first minimum value in the interatomic radial distribution function is a cutoff radius between atoms; According to the cutoff radius between atoms, starting from a certain atom, search for neighboring atoms around it, and based on these neighboring atoms, search for neighboring atoms of these neighboring atoms, and iterate until no neighboring atoms are found. The atoms found are a cluster; Track the evolution of the clusters, starting from the appearance of the cluster and ending when the cluster size changes, which is counted as one appearance; In this way, the frequency of clusters of different sizes is calculated, and the curve of the frequency of clusters of different sizes versus the average width is obtained. The inflection point of the curve corresponds to the average width. .

5. An analysis system for the characterization and analysis method of cluster dynamics properties according to claim 1, characterized in that: include: an atomic trajectory construction unit, used for obtaining atomic trajectory data; an average trajectory construction unit, configured to obtain an average atomic trajectory according to the atomic trajectory data; A kinetic lifetime unit is used to obtain the kinetic lifetime of the cluster according to the average atomic trajectory, specifically comprising: Define a function , this function has only two values ​​0 and 1, where represents the nth moment, Indicates a time interval; When the atoms in the cluster are and At the same time, no atoms leave the cluster, and between these two times, no atoms leave the cluster. ; In all other cases, ; based on Definition, create a new function , as shown below in: represents the P value corresponding to the cluster of size j, represents the total time step; according to In the form of and The functional relationship between them can be used to obtain the dynamical lifetime of the cluster. .

6. An electronic device, characterized in that: The method comprises a processor, a memory and a communication interface, wherein the memory stores one or more programs, and the one or more programs are executed by the processor, and the one or more programs include instructions for executing the steps in the method according to any one of claims 1 to 4.

7. A computer-readable storage medium, characterized in that The computer-readable storage medium stores a computer program for electronic data exchange, wherein the computer program enables a computer to execute the steps of the method according to any one of claims 1 to 4.

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