WO2025035678A1 - 一种团簇动力学性质的表征分析方法、系统、电子设备及存储介质 - Google Patents

一种团簇动力学性质的表征分析方法、系统、电子设备及存储介质 Download PDF

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WO2025035678A1
WO2025035678A1 PCT/CN2023/141308 CN2023141308W WO2025035678A1 WO 2025035678 A1 WO2025035678 A1 WO 2025035678A1 CN 2023141308 W CN2023141308 W CN 2023141308W WO 2025035678 A1 WO2025035678 A1 WO 2025035678A1
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cluster
atomic
atoms
average
atomic trajectory
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刘锋
薛冬峰
陈昆峰
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Shenzhen Institute of Advanced Technology of CAS
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    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C60/00—Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C10/00—Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like

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  • 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.
  • Clusters are substances consisting of a few to thousands of atoms, and have become a type of nanomaterial in the past 40 years. Due to the strong quantum confinement effect, the properties of the entire cluster can be changed by controlling a single atom. Compared with bulk materials, clusters have a huge controllable space and are widely used in physics, chemistry, materials science, biology, and medicine. Therefore, characterizing and analyzing the various properties and performance of clusters has become the focus of various fields. The dynamic properties of clusters are an important aspect of cluster properties.
  • n(t) is established, as shown in formula (1)
  • the above method takes into account the physical phenomenon that atoms can leave the cluster in a short time due to thermal motion, and can better calculate the dynamic lifetime of the cluster.
  • this method has an obvious problem.
  • atoms around the cluster can also be combined into the cluster in a short time due to thermal motion, increasing the number of atoms in the cluster and changing the original cluster. After a short period of combination, atoms may leave the cluster and form a new cluster (the number of atoms in this cluster is the same as that of the original cluster).
  • One of the purposes of this application is to provide a method for characterizing and analyzing the dynamic properties of a cluster, comprising the following steps:
  • the kinetic lifetime of the cluster is obtained based on the average atomic trajectory.
  • the step of obtaining atomic trajectory data specifically includes the following steps: obtaining atomic trajectory data using a molecular dynamics simulation method.
  • the step of obtaining the average atomic trajectory according to the atomic trajectory data specifically includes the following steps:
  • ti represents the i-th moment
  • Tn represents the total number of time
  • rj (t) represents the coordinates of the j-th atom at time t.
  • the average width ⁇ t is achieved by the following steps:
  • the kinetic lifetime of the cluster is obtained according to the average atomic trajectory.
  • the steps specifically include the following steps:
  • Pj represents the P value corresponding to the cluster of size j
  • Nt represents the total time step
  • n(t) n 0 exp(-t/ ⁇ )
  • the second object of the present application is to provide an analysis system for the characterization and analysis method of cluster dynamic properties, comprising:
  • an atomic trajectory building unit used for acquiring atomic trajectory data
  • an average trajectory construction unit used for obtaining 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.
  • the third object of the present application is to provide an electronic device, including 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.
  • 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.
  • the characterization and analysis method, system, electronic device and computer-readable storage medium of the cluster dynamics properties obtained by the present application obtain atomic trajectory data; obtain average atomic trajectory according to the atomic trajectory data; and obtain the dynamic lifetime of the cluster according to the average atomic trajectory.
  • 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 temporary bonding of atoms, which makes the calculation result inaccurate.
  • the present application can simultaneously consider the temporary detachment and bonding of atoms through the method of averaging atomic trajectories, so that the calculation of the dynamic lifetime of the cluster is more accurate, which can be widely used in the lifetime calculation of various types of clusters, has universality, and can be applicable to single metals, multi-element metals, etc. Characterization and analysis of cluster materials such as metals, metal oxides, non-metallic elements, and non-metallic compounds.
  • FIG1 is a flow chart of the steps of the method for characterizing and analyzing cluster dynamic properties provided in Example 1 of the present invention.
  • FIG. 4 is a schematic diagram of the structure of a system for characterizing and analyzing cluster dynamic properties provided in Example 2 of the present invention.
  • FIG5 is a schematic diagram of the structure of an electronic device provided in Embodiment 3 of the present invention.
  • first and second are used for descriptive purposes only and should not be understood as indicating or implying relative importance or implicitly indicating the number of the indicated technical features.
  • a feature defined as “first” or “second” may explicitly or implicitly include one or more of the features.
  • the meaning of “plurality” is two or more, unless otherwise clearly and specifically defined.
  • FIG. 1 is a flowchart of the method for characterizing and analyzing cluster dynamic properties provided in this embodiment, including the following steps S110 to S130 .
  • the specific implementation method of each step is described in detail below.
  • Step S110 Acquire atomic trajectory data.
  • the step of acquiring atomic trajectory data specifically includes the following steps: acquiring atomic trajectory data using a molecular dynamics simulation method.
  • the molecular dynamics simulation method is used to set simulation conditions, such as temperature and pressure, to simulate the system.
  • the system is first simulated by 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 be the same as the average volume, and the simulation is performed using a constant temperature and constant volume ensemble.
  • the simulation duration needs to be 10 to 100 times the maximum relaxation time of the system.
  • the time interval for outputting atomic coordinates in molecular simulation is one tenth of the fastest relaxation time of the system to ensure complete sampling.
  • Step S120 obtaining an average atomic trajectory according to the atomic trajectory data.
  • the step of obtaining the average atomic trajectory according to the atomic trajectory data specifically includes the following steps:
  • ti represents the i-th moment
  • Tn represents the total number of time
  • rj (t) represents the coordinates of the j-th atom at time t.
  • the averaging method shown in this embodiment obtains the average atomic trajectory, which can make the calculation of the cluster dynamics lifetime more realistic.
  • the average width ⁇ t is achieved by the following steps:
  • 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, search for surrounding neighboring atoms, and search for 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 to the change in cluster size, which is recorded as one appearance; in this way, calculate the frequency of occurrence of clusters of different sizes, and obtain a curve of the frequency of occurrence of clusters of different sizes versus average width, and the inflection point position of the change curve corresponds to the average width ⁇ t.
  • FIG. 2 is a graph showing the frequency of clusters of different sizes and the variation of the average width obtained in this embodiment.
  • the inflection point of the curve corresponds to the optimal average width.
  • Step S130 obtaining the dynamic lifetime of the cluster according to the average atomic trajectory.
  • the step of obtaining the kinetic lifetime of the cluster according to the average atomic trajectory specifically includes the following steps:
  • Pj represents the P value corresponding to the cluster of size j
  • Nt represents the total time step
  • n(t) n 0 exp(-t/ ⁇ )
  • the above method of the present application was used to test in an alumina melt, and the method was feasible.
  • 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.
  • the average width in this system is 60ps; finally, n(t) was calculated and fitted, and the results are shown in Figure 3.
  • 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, 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 cluster kinetic lifetime more accurate, and 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, non-metallic compounds, etc.
  • Fig. 4 is a schematic diagram of the structure of the characterization and analysis system for cluster dynamics properties provided in this embodiment 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.
  • the system construction unit 110 is used to obtain atomic trajectory data.
  • the system construction unit 110 obtains atomic trajectory data using a molecular dynamics simulation method.
  • the molecular dynamics simulation method is used to set simulation conditions, such as temperature and pressure, to simulate the system.
  • the system is first simulated by 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 be the same as the average volume, and the simulation is performed using a constant temperature and constant volume ensemble.
  • the simulation duration needs to be 10 to 100 times the maximum relaxation time of the system.
  • the time interval for outputting atomic coordinates in molecular simulation is one tenth of the fastest relaxation time of the system to ensure complete sampling.
  • the interface density distribution unit 120 is used to obtain an average atomic trajectory according to the atomic trajectory data.
  • the step of the interface density distribution unit 120 acquiring the average atomic trajectory according to the atomic trajectory data specifically includes:
  • ti represents the i-th moment
  • Tn represents the total number of time
  • rj (t) represents the coordinates of the j-th atom at time t.
  • the averaging method shown in this embodiment obtains the average atomic trajectory, which can make the calculation of the cluster dynamics lifetime more realistic.
  • the average width ⁇ t is achieved by the following steps:
  • 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, search for surrounding neighboring atoms, and search for 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 to the change in cluster size, which is recorded as one appearance; in this way, calculate the frequency of occurrence of clusters of different sizes, and obtain a curve of the frequency of occurrence of clusters of different sizes versus average width, and the inflection point position of the change curve corresponds to the average width ⁇ t.
  • FIG. 2 is a curve showing the variation of the frequency of occurrence of clusters of different sizes with the average width obtained in this embodiment.
  • the inflection point of the curve corresponds to the optimal average width.
  • the kinetic lifetime unit 130 is used to obtain the kinetic lifetime of the cluster according to the average atomic trajectory.
  • the step of obtaining the kinetic lifetime of the cluster according to the average atomic trajectory by the kinetic lifetime unit 130 specifically includes:
  • Pj represents the P value corresponding to the cluster of size j
  • Nt represents the total time step
  • n(t) n 0 exp(-t/ ⁇ )
  • Example 2 of the present application solves the problem that the previous method only considers the temporary separation of atoms caused by thermal motion, but does not consider the influence of the temporary combination of atoms, resulting in inaccurate calculation results.
  • the present application can simultaneously consider the temporary separation and combination of atoms through the method of atomic trajectory averaging, so that the calculation of the cluster kinetic lifetime is more accurate, and 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, non-metallic compounds, etc.
  • 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.
  • the above program includes instructions for performing the following steps:
  • the kinetic lifetime of the cluster is obtained based on the average atomic trajectory.
  • the above memory may include a read-only memory and a random access memory, and may be provided to the processor. Provide instructions and data. 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.
  • 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 (DSP), application-specific integrated circuits (ASIC), field programmable gate arrays (FPGA) or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components, etc.
  • the general-purpose processor may be a microprocessor or the processor may also be any conventional processor, etc.
  • 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.
  • 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” or similar expressions refers to any combination of these items, including any combination of single items or plural items.
  • At least one of a, b, or c can represent: a, b, c, a-b, a-c, b-c, or a-b-c, where a, b, c can be single or multiple.
  • ordinal numbers such as “first” and “second” mentioned in the embodiments of the present application are used to distinguish multiple objects, and are not used to limit the order, timing, priority or importance of multiple objects.
  • first information and the second information are only used to distinguish different information, and do not indicate the difference in content, priority, sending order or importance of the two types of information.
  • each step of the above method can be completed by an integrated logic circuit of hardware in a processor or an instruction in the form of software.
  • the steps of the method disclosed in conjunction with the embodiment of the present application can be directly embodied as a hardware processor for execution, or a combination of hardware and software units in a processor for execution.
  • 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 completes the steps of the above method in conjunction with its hardware. To avoid repetition, it is not described in detail here.
  • 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 recorded in the above method embodiments.
  • the present application also provides a computer program product, which includes a non-transitory computer-readable storage medium storing a computer program, and the computer program is operable to cause a computer to execute some or all of the steps of any method described in the above method embodiment.
  • the computer program product may be a software installation package.
  • the disclosed devices can be implemented in other ways.
  • the device embodiments described above are only schematic, such as the division of the above-mentioned units, which is only a logical function division. There may be other division methods in actual implementation, 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.
  • the units described above as separate components may or may not be physically separated, and the components shown as units may or may not be physical units, that is, they may be located in one place or distributed on 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.
  • each functional unit in each embodiment of the present application may be integrated into one processing unit, or each unit may exist physically separately, or two or more units may be integrated into one unit.
  • the above-mentioned integrated unit may be implemented in the form of hardware or in the form of software functional units.
  • the 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.
  • the computer software product is stored in a memory, including several instructions for 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 codes.

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Abstract

一种团簇动力学性质的表征分析方法、系统、电子设备及计算机可读存储介质，该方法包括：获取原子轨迹数据；根据原子轨迹数据获取平均原子轨迹；根据平均原子轨迹获得团簇的动力学寿命。通过原子轨迹平均的方法可以同时考虑原子的短暂脱离和结合，使得团簇动力学寿命的计算更加准确。

Description

一种团簇动力学性质的表征分析方法、系统、电子设备及存储介质 技术领域
本申请涉及材料计算技术领域，特别涉及一种团簇动力学性质的表征分析方法、分析系统、电子设备及计算机可读存储介质。
背景技术
团簇是一种有几个到上千个原子组成的物质，在过去近40年的时间成为了一种纳米材料。由于强的量子限域效应，通过控制单个原子就能改变整个团簇的性质。相比块体材料而言，团簇的可调控空间十分巨大，在物理、化学、材料科学、生物学和医学等方面有着广泛的应用。因此，表征和分析团簇的各项性质和性能就成为了各个领域的焦点。团簇的动力学性质是团簇性质的重要一方面。
在团簇动力学性质表征方面目前常见方法如下：
在该方法中首先定义了一个函数P(t,tn；t*)，该函数只有两个取值0和1。当团簇中的原子在tn和tn+t时刻都没有离开团簇，且在这两个时刻之间所有原子都没有离开该团簇，P＝1。除此以外的情况，P＝0。该方法中考虑到热运动的存在，原子可能在某个瞬间会脱离该团簇，设置了容忍时间t*，容忍时间表示在tn和tn+t时刻之间可以允许原子在不超过容忍时间宽度时间内离开团簇，此时P＝1仍旧成立。基于P的定义，建立一个新的函数n(t)，如(1)式所示
n(t)是以指数形式衰减，可以表示为n(t)＝n0exp(-t/τ)。通过拟合n(t)与t之间的函数关系式，可以获得团簇的动力学寿命τ。
以上的方法考虑了原子由于热运动短时间内脱离团簇这一物理现象，能较好的计算团簇的动力学寿命。但该方法存在一个明显的问题，在复杂环境下，团簇周边的原子由于热运动，也可短时间内结合到团簇中，增加团簇的原子数，改变原来团簇。短时间结合后原子可能会离开团簇，形成新的团簇(该团簇与原团簇原子数相同)。
发明内容
鉴于此，有必要针对现有存在的无法定量表征的技术缺陷提供一种实现团簇动力学性质的准确表征和分析的团簇动力学性质的表征分析方法、分析系统、电子设备及计算机可读存储介质。
为解决上述问题，本申请采用下述技术方案：
本申请目的之一，提供了一种团簇动力学性质的表征分析方法，包括下述步骤：
获取原子轨迹数据；
根据所述原子轨迹数据获取平均原子轨迹；
根据所述平均原子轨迹获得团簇的动力学寿命。
在其中一些实施例中，在获取原子轨迹数据的步骤中，具体包括下述步骤：利用分子动力学模拟方法获取原子轨迹数据。
在其中一些实施例中，在根据所述原子轨迹数据获取平均原子轨迹的步骤中，具体包括下述步骤：
根据所述原子轨迹数据，设置不同的平均宽度Δt，平均每个原子的三个坐标，平均第j个原子坐标的具体方法如下：
其中，ti表示第i个时刻，Tn表示总的时间个数，rj(t)表示t时刻第j个原子的坐标。
在其中一些实施例中，所述平均宽度Δt通过下述步骤实现：
计算原子间径向分布函数，所述原子间径向分布函数中的第一极小值为原子间的截断半径；
根据所述原子间的截断半径，以某一个原子为起始，搜索周边近邻原子，基于这些近邻原子搜索这些近邻原子的近邻原子，以此迭代直至搜索不到近邻原子，搜到的这些原子即为一个团簇；
跟踪所述团簇所示间的演变，从所述团簇出现开始计时，到团簇大小发生了改变结束，记为出现一次；
以此方法，计算不同大小团簇出现的频数，获得不同大小团簇出现的频数随平均宽度的变化曲线，所述变化曲线拐点位置对应着的平均宽度Δt。
在其中一些实施例中，在根据所述平均原子轨迹获得团簇的动力学寿命的 步骤中，具体包括下述步骤：
定义一个函数P(t,tn)，该函数只有两个取值0和1，其中tn表示第n个时刻，t表示时间间隔；
当所述团簇中的原子在tn和tn+t时刻都没有离开团簇，且在这两个时刻之间所有原子都没有离开该团簇，P＝1；除此以外的情况，P＝0；
基于P的定义，建立一个新的函数n(t)，如下式所示
其中Pj表示大小为j的团簇对应的P值，Nt表示总的时间步长。
根据n(t)＝n0exp(-t/τ)的形式，通过拟合n(t)与t之间的函数关系式，可以获得团簇的动力学寿命τ。
本申请目的之二，提供了一种所述的团簇动力学性质的表征分析方法的分析系统，包括：
原子轨迹构建单元，用于获取原子轨迹数据；
平均轨迹构建单元，用于根据所述原子轨迹数据获取平均原子轨迹；
动力学寿命单元，用于根据所述平均原子轨迹获得团簇的动力学寿命。
本申请目的之三，提供了一种电子设备，包括处理器、存储器和通信接口，所述存储器存储有一个或多个程序，并且所述一个或多个程序由所述处理器执行，所述一个或多个程序包括用于执行如任一项所述的方法中的步骤的指令。
本申请目的之四，提供一种计算机可读存储介质，所述计算机可读存储介质存储用于电子数据交换的计算机程序，其中，所述计算机程序使得计算机执行所述的方法的步骤。
本申请采用上述技术方案，其有益效果如下：
本申请提供的团簇动力学性质的表征分析方法、系统、电子设备及计算机可读存储介质，通过获取原子轨迹数据；根据所述原子轨迹数据获取平均原子轨迹；根据所述平均原子轨迹获得团簇的动力学寿命，相较于之前的定性表征方法，本申请解决了以前方法只考虑由于热运动引起的原子短暂脱离，而未考虑原子短暂结合的影响，使得计算结果不准确，本申请通过原子轨迹平均的方法可以同时考虑原子的短暂脱离和结合，使得团簇动力学寿命的计算更加准确，可以广泛应用于各类团簇的寿命计算，具有通用性，可适用于单质金属、多元 金属、金属氧化物、非金属单质、非金属化合物等团簇材料的表征分析。
附图说明
为了更清楚地说明本申请实施例的技术方案，下面将对本申请实施例或现有技术描述中所需要使用的附图作简单地介绍，显而易见地，下面所描述的附图仅仅是本申请的一些实施例，对于本领域普通技术人员来讲，在不付出创造性劳动的前提下，还可以根据这些附图获得其他的附图。
图1为本发明实施例1提供的团簇动力学性质的表征分析方法的步骤流程图。
图2为本发明实施例1提供的氧化铝熔体中，AlOn团簇n＝4、5的团簇出现的频次随平均宽度(Tn)的变化。
图3为本发明实施例1提供的氧化铝熔体中，AlOn团簇n＝4、5的团簇寿命拟合结果。
图4为本发明实施例2提供的团簇动力学性质的表征分析系统的结构示意图。
图5为本发明实施例3提供的电子设备的结构示意图。
具体实施方式
下面详细描述本申请的实施例，所述实施例的示例在附图中示出，其中自始至终相同或类似的标号表示相同或类似的元件或具有相同或类似功能的元件。下面通过参考附图描述的实施例是示例性的，旨在用于解释本申请，而不能理解为对本申请的限制。
在本申请的描述中，需要理解的是，术语“上”、“下”、“水平”、“内”、“外”等指示的方位或位置关系为基于附图所示的方位或位置关系，仅是为了便于描述本申请和简化描述，而不是指示或暗示所指的装置或元件必须具有特定的方位、以特定的方位构造和操作，因此不能理解为对本申请的限制。
此外，术语“第一”、“第二”仅用于描述目的，而不能理解为指示或暗示相对重要性或者隐含指明所指示的技术特征的数量。由此，限定有“第一”、“第二”的特征可以明示或者隐含地包括一个或者更多个该特征。在本申请的描述中，“多个”的含义是两个或两个以上，除非另有明确具体的限定。
为了使本申请的目的、技术方案及优点更加清楚明白，以下结合附图及实施例，对本申请进行进一步详细说明。
实施例1
请参阅图1，为本实施例提供的团簇动力学性质的表征分析方法的步骤流程图，包括下述步骤S110至步骤S130，以下详细说明各个步骤的具体实现方式。
步骤S110：获取原子轨迹数据。
在本实施例中，在获取原子轨迹数据的步骤中，具体包括下述步骤：利用分子动力学模拟方法获取原子轨迹数据。
可以理解，在计算团簇寿命前，利用分子动力学模拟方法，设置模拟条件，例如温度和压强等，模拟体系。
具体地，首先通过恒温恒压系综对体系进行模拟，获得体系的平均体积。然后，调整模拟盒子体积到与平均体积相同，利用恒温恒体积系综进行模拟。模拟时长需要满足体系最大弛豫时间的10～100倍。分子模拟输出原子坐标的时间间隔是体系最快弛豫时间的十分之一，以确保采样完全。
步骤S120：根据所述原子轨迹数据获取平均原子轨迹。
在本实施例中，在根据所述原子轨迹数据获取平均原子轨迹的步骤中，具体包括下述步骤：
根据所述原子轨迹数据，设置不同的平均宽度Δt，平均每个原子的三个坐标，平均第j个原子坐标的具体方法如下：
其中，ti表示第i个时刻，Tn表示总的时间个数，rj(t)表示t时刻第j个原子的坐标。
可以理解，本实施例所示的平均方法获取平均原子轨迹，可以使得团簇动力学寿命的计算更加真实。
在本实施例中，所述平均宽度Δt通过下述步骤实现：
计算原子间径向分布函数，所述原子间径向分布函数中的第一极小值为原子间的截断半径；根据所述原子间的截断半径，以某一个原子为起始，搜索周边近邻原子，基于这些近邻原子搜索这些近邻原子的近邻原子，以此迭代直至搜索不到近邻原子，搜到的这些原子即为一个团簇；跟踪所述团簇所示间的演变，从所述团簇出现开始计时，到团簇大小发生了改变结束，记为出现一次；以此方法，计算不同大小团簇出现的频数，获得不同大小团簇出现的频数随平均宽度的变化曲线，所述变化曲线拐点位置对应着的平均宽度Δt。
请参阅图2，为本实施例获得不同大小团簇出现的频数随平均宽度的变化曲 线，曲线拐点位置对应着最佳平均宽度。
步骤S130：根据所述平均原子轨迹获得团簇的动力学寿命。
在本实施例中，在根据所述平均原子轨迹获得团簇的动力学寿命的步骤中，具体包括下述步骤：
定义一个函数P(t,tn)，该函数只有两个取值0和1，其中tn表示第n个时刻，t表示时间间隔；
当所述团簇中的原子在tn和tn+t时刻都没有离开团簇，且在这两个时刻之间所有原子都没有离开该团簇，P＝1；除此以外的情况，P＝0；
基于P的定义，建立一个新的函数n(t)，如下式所示
其中Pj表示大小为j的团簇对应的P值，Nt表示总的时间步长。
根据n(t)＝n0exp(-t/τ)的形式，通过拟合n(t)与t之间的函数关系式，可以获得团簇的动力学寿命τ。
采用本申请上述方法，在氧化铝熔体中进行了测试，该方法是可行。根据该方法，首先计算了晶体中铝离子和氧离子之间的径向分布函数，获得铝离子和氧原子之间的截断半径；然后，将坐标进行平均后，计算各个团簇出现频数与平均步长的关系，如图2所示。根据图2平均宽度在该体系中为60ps；最后，计算了n(t)，并进行了拟合，结果如图3所示。
相较于之前的定性表征方法，本申请实施例1解决了以前方法只考虑由于热运动引起的原子短暂脱离，而未考虑原子短暂结合的影响，使得计算结果不准确，本申请通过原子轨迹平均的方法可以同时考虑原子的短暂脱离和结合，使得团簇动力学寿命的计算更加准确，可以广泛应用于各类团簇的寿命计算，具有通用性，可适用于单质金属、多元金属、金属氧化物、非金属单质、非金属化合物等团簇材料的表征分析。
实施例2
请参阅图4，为本实施例2提供的团簇动力学性质的表征分析系统的结构示意图，包括原子轨迹构建单元110、平均轨迹构建单元120及动力学寿命单元130。以下详细说明各个步骤的具体实现方式。
体系构建单元110用于获取原子轨迹数据。
在本实施例中，体系构建单元110利用分子动力学模拟方法获取原子轨迹数据。
可以理解，在计算团簇寿命前，利用分子动力学模拟方法，设置模拟条件，例如温度和压强等，模拟体系。
具体地，首先通过恒温恒压系综对体系进行模拟，获得体系的平均体积。然后，调整模拟盒子体积到与平均体积相同，利用恒温恒体积系综进行模拟。模拟时长需要满足体系最大弛豫时间的10～100倍。分子模拟输出原子坐标的时间间隔是体系最快弛豫时间的十分之一，以确保采样完全。
界面疏密度分布单元120用于根据所述原子轨迹数据获取平均原子轨迹。
在本实施例中，界面疏密度分布单元120根据所述原子轨迹数据获取平均原子轨迹的步骤中，具体包括：
根据所述原子轨迹数据，设置不同的平均宽度Δt，平均每个原子的三个坐标，平均第j个原子坐标的具体方法如下：
其中，ti表示第i个时刻，Tn表示总的时间个数，rj(t)表示t时刻第j个原子的坐标。
可以理解，本实施例所示的平均方法获取平均原子轨迹，可以使得团簇动力学寿命的计算更加真实。
在本实施例中，所述平均宽度Δt通过下述步骤实现：
计算原子间径向分布函数，所述原子间径向分布函数中的第一极小值为原子间的截断半径；根据所述原子间的截断半径，以某一个原子为起始，搜索周边近邻原子，基于这些近邻原子搜索这些近邻原子的近邻原子，以此迭代直至搜索不到近邻原子，搜到的这些原子即为一个团簇；跟踪所述团簇所示间的演变，从所述团簇出现开始计时，到团簇大小发生了改变结束，记为出现一次；以此方法，计算不同大小团簇出现的频数，获得不同大小团簇出现的频数随平均宽度的变化曲线，所述变化曲线拐点位置对应着的平均宽度Δt。
请参阅图2，为本实施例获得不同大小团簇出现的频数随平均宽度的变化曲线，曲线拐点位置对应着最佳平均宽度。
动力学寿命单元130用于根据所述平均原子轨迹获得团簇的动力学寿命。
在本实施例中，动力学寿命单元130根据所述平均原子轨迹获得团簇的动力学寿命的步骤中，具体包括：
定义一个函数P(t,tn)，该函数只有两个取值0和1，其中tn表示第n个时刻，t表示时间间隔；
当所述团簇中的原子在tn和tn+t时刻都没有离开团簇，且在这两个时刻之间所有原子都没有离开该团簇，P＝1；除此以外的情况，P＝0；
基于P的定义，建立一个新的函数n(t)，如下式所示
其中Pj表示大小为j的团簇对应的P值，Nt表示总的时间步长。
根据n(t)＝n0exp(-t/τ)的形式，通过拟合n(t)与t之间的函数关系式，可以获得团簇的动力学寿命τ。
相较于之前的定性表征系统，本申请实施例2解决了以前方法只考虑由于热运动引起的原子短暂脱离，而未考虑原子短暂结合的影响，使得计算结果不准确，本申请通过原子轨迹平均的方法可以同时考虑原子的短暂脱离和结合，使得团簇动力学寿命的计算更加准确，可以广泛应用于各类团簇的寿命计算，具有通用性，可适用于单质金属、多元金属、金属氧化物、非金属单质、非金属化合物等团簇材料的表征分析。
实施例3
请参阅图5，图5是本申请实施例提供的一种电子设备的结构示意图，该医疗设备包括：一个或多个处理器、一个或多个存储器、一个或多个通信接口，以及一个或多个程序；所述一个或多个程序被存储在所述存储器中，并且被配置由所述一个或多个处理器执行。
上述程序包括用于执行以下步骤的指令：
获取原子轨迹数据；
根据所述原子轨迹数据获取平均原子轨迹；
根据所述平均原子轨迹获得团簇的动力学寿命。
其中，上述方法实施例涉及的各场景的所有相关内容均可以援引到对应功能模块的功能描述，在此不再赘述。
应理解，上述存储器可以包括只读存储器和随机存取存储器，并向处理器 提供指令和数据。存储器的一部分还可以包括非易失性随机存取存储器。例如，存储器还可以存储设备类型的信息。
在本申请实施例中，上述装置的处理器可以是中央处理单元(Central Processing Unit，CPU)，该处理器还可以是其他通用处理器、数字信号处理器(DSP)、专用集成电路(ASIC)、现场可编程门阵列(FPGA)或者其他可编程逻辑器件、分立门或者晶体管逻辑器件、分立硬件组件等。通用处理器可以是微处理器或者该处理器也可以是任何常规的处理器等。
应理解，本申请实施例中涉及的“至少一个”是指一个或者多个，“多个”是指两个或两个以上。“和/或”，描述关联对象的关联关系，表示可以存在三种关系，例如，A和/或B，可以表示：单独存在A，同时存在A和B，单独存在B的情况，其中A,B可以是单数或者复数。字符“/”一般表示前后关联对象是一种“或”的关系。“以下至少一项(个)”或其类似表达，是指的这些项中的任意组合，包括单项(个)或复数项(个)的任意组合。例如，a,b,或c中的至少一项(个)，可以表示：a,b,c,a-b,a-c,b-c,或a-b-c，其中a,b,c可以是单个，也可以是多个。
以及，除非有相反的说明，本申请实施例提及“第一”、“第二”等序数词是用于对多个对象进行区分，不用于限定多个对象的顺序、时序、优先级或者重要程度。例如，第一信息和第二信息，只是为了区分不同的信息，而并不是表示这两种信息的内容、优先级、发送顺序或者重要程度等的不同。
在实现过程中，上述方法的各步骤可以通过处理器中的硬件的集成逻辑电路或者软件形式的指令完成。结合本申请实施例所公开的方法的步骤可以直接体现为硬件处理器执行完成，或者用处理器中的硬件及软件单元组合执行完成。软件单元可以位于随机存储器，闪存、只读存储器，可编程只读存储器或者电可擦写可编程存储器、寄存器等本领域成熟的存储介质中。该存储介质位于存储器，处理器执行存储器中的指令，结合其硬件完成上述方法的步骤。为避免重复，这里不再详细描述。
本申请实施例还提供一种计算机存储介质，其中，该计算机存储介质存储用于电子数据交换的计算机程序，该计算机程序使得计算机执行如上述方法实施例中记载的任一方法的部分或全部步骤。
本申请实施例还提供一种计算机程序产品，上述计算机程序产品包括存储了计算机程序的非瞬时性计算机可读存储介质，上述计算机程序可操作来使计算机执行如上述方法实施例中记载的任一方法的部分或全部步骤。该计算机程序产品可以为一个软件安装包。
需要说明的是，对于前述的各方法实施例，为了简单描述，故将其都表述为一系列的动作组合，但是本领域技术人员应该知悉，本申请并不受所描述的动作顺序的限制，因为依据本申请，某些步骤可以采用其他顺序或者同时进行。 其次，本领域技术人员也应该知悉，说明书中所描述的实施例均属于优选实施例，所涉及的动作和模块并不一定是本申请所必须的。
在上述实施例中，对各个实施例的描述都各有侧重，某个实施例中没有详述的部分，可以参见其他实施例的相关描述。
在本申请所提供的几个实施例中，应该理解到，所揭露的装置，可通过其它的方式实现。例如，以上所描述的装置实施例仅是示意性的，例如上述单元的划分，仅仅为一种逻辑功能划分，实际实现时可以有另外的划分方式，例如多个单元或组件可以结合或者可以集成到另一个系统，或一些特征可以忽略，或不执行。另一点，所显示或讨论的相互之间的耦合或直接耦合或通信连接可以是通过一些接口，装置或单元的间接耦合或通信连接，可以是电性或其它的形式。
上述作为分离部件说明的单元可以是或者也可以不是物理上分开的，作为单元显示的部件可以是或者也可以不是物理单元，即可以位于一个地方，或者也可以分布到多个网络单元上。可以根据实际的需要选择其中的部分或者全部单元来实现本申请实施例方案的目的。
另外，在本申请各个实施例中的各功能单元可以集成在一个处理单元中，也可以是各个单元单独物理存在，也可以两个或两个以上单元集成在一个单元中。上述集成的单元既可以采用硬件的形式实现，也可以采用软件功能单元的形式实现。
上述集成的单元如果以软件功能单元的形式实现并作为独立的产品销售或使用时，可以存储在一个计算机可读取存储器中。基于这样的理解，本申请的技术方案本质上或者说对现有技术做出贡献的部分或者该技术方案的全部或部分可以以软件产品的形式体现出来，该计算机软件产品存储在一个存储器中，包括若干指令用以使得一台计算机设备(可为个人计算机、服务器或者TRP等)执行本申请各个实施例方法的全部或部分步骤。而前述的存储器包括：U盘、只读存储器(ROM，Read-Only Memory)、随机存取存储器(RAM，Random Access Memory)、移动硬盘、磁碟或者光盘等各种可以存储程序代码的介质。
本领域普通技术人员可以理解上述实施例的各种方法中的全部或部分步骤是可以通过程序来指令相关的硬件来完成，该程序可以存储于一计算机可读存储器中，存储器可以包括：闪存盘、ROM、RAM、磁盘或光盘等。
可以理解，以上所述实施例的各技术特征可以进行任意的组合，为使描述简洁，未对上述实施例中的各个技术特征所有可能的组合都进行描述，然而，只要这些技术特征的组合不存在矛盾，都应当认为是本说明书记载的范围。
以上仅为本申请的较佳实施例而已，仅具体描述了本申请的技术原理，这些描述只是为了解释本申请的原理，不能以任何方式解释为对本申请保护范围的限制。基于此处解释，凡在本申请的精神和原则之内所作的任何修改、等同 替换和改进，及本领域的技术人员不需要付出创造性的劳动即可联想到本申请的其他具体实施方式，均应包含在本申请的保护范围之内。

Claims (8)

  1. 一种团簇动力学性质的表征分析方法，其特征在于，包括下述步骤：
    获取原子轨迹数据；
    根据所述原子轨迹数据获取平均原子轨迹；
    根据所述平均原子轨迹获得团簇的动力学寿命。
  2. 如权利要求1所述的团簇动力学性质的表征分析方法，其特征在于，在获取原子轨迹数据的步骤中，具体包括下述步骤：利用分子动力学模拟方法获取原子轨迹数据。
  3. 如权利要求1所述的团簇动力学性质的表征分析方法，其特征在于，在根据所述原子轨迹数据获取平均原子轨迹的步骤中，具体包括下述步骤：
    根据所述原子轨迹数据，设置不同的平均宽度Δt，平均每个原子的三个坐标，平均第j个原子坐标的具体方法如下：
    其中，ti表示第i个时刻，Tn表示总的时间个数，rj(t)表示t时刻第j个原子的坐标。
  4. 如权利要求3所述的团簇动力学性质的表征分析方法，其特征在于，所述平均宽度Δt通过下述步骤实现：
    计算原子间径向分布函数，所述原子间径向分布函数中的第一极小值为原子间的截断半径；
    根据所述原子间的截断半径，以某一个原子为起始，搜索周边近邻原子，基于这些近邻原子搜索这些近邻原子的近邻原子，以此迭代直至搜索不到近邻原子，搜到的这些原子即为一个团簇；
    跟踪所述团簇所示间的演变，从所述团簇出现开始计时，到团簇大小发生了改变结束，记为出现一次；
    以此方法，计算不同大小团簇出现的频数，获得不同大小团簇出现的频数随平均宽度的变化曲线，所述变化曲线拐点位置对应着的平均宽度Δt。
  5. 如权利要求1所述的团簇动力学性质的表征分析方法，其特征在于，在根据所述平均原子轨迹获得团簇的动力学寿命的步骤中，具体包括下述步骤：
    定义一个函数P(t,tn)，该函数只有两个取值0和1，其中tn表示第n个时刻，t表示时间间隔；
    当所述团簇中的原子在tn和tn+t时刻都没有离开团簇，且在这两个时刻之间所有原子都没有离开该团簇，P＝1；除此以外的情况，P＝0；
    基于P的定义，建立一个新的函数n(t)，如下式所示
    其中：Pj表示大小为j的团簇对应的P值，Nt表示总的时间步长；
    根据n(t)＝n0exp(-t/τ)的形式，通过拟合n(t)与t之间的函数关系式，可以获得团簇的动力学寿命τ。
  6. 一种如权利要求1所述的团簇动力学性质的表征分析方法的分析系统，其特征在于，包括：
    原子轨迹构建单元，用于获取原子轨迹数据；
    平均轨迹构建单元，用于根据所述原子轨迹数据获取平均原子轨迹；
    动力学寿命单元，用于根据所述平均原子轨迹获得团簇的动力学寿命。
  7. 一种电子设备，其特征在于，包括处理器、存储器和通信接口，所述存储器存储有一个或多个程序，并且所述一个或多个程序由所述处理器执行，所述一个或多个程序包括用于执行如权利要求1-5任一项所述的方法中的步骤的指令。
  8. 一种计算机可读存储介质，其特征在于，所述计算机可读存储介质存储用于电子数据交换的计算机程序，其中，所述计算机程序使得计算机执行如权利要求1-5任一项所述的方法的步骤。
PCT/CN2023/141308 2023-08-11 2023-12-23 一种团簇动力学性质的表征分析方法、系统、电子设备及存储介质 Pending WO2025035678A1 (zh)

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