CN-122024866-A - Dynamic analysis method and analysis device for nucleation clusters based on molecular dynamics simulation

CN122024866ACN 122024866 ACN122024866 ACN 122024866ACN-122024866-A

Abstract

The application relates to a dynamic analysis method and an analysis device for a nucleation cluster based on molecular dynamics simulation, wherein the method comprises the steps of generating an atomic track file based on molecular dynamics simulation and analyzing to identify an initial cluster and a nucleation cluster, acquiring a time-dependent change curve of the number of the initial clusters with different sizes to estimate a first nucleation size, searching a matching target with the highest atomic number overlapping degree, carrying out dynamics analysis according to the size change of the matching target to determine a second nucleation size, determining the critical nucleation size of the nucleation cluster based on the first nucleation size and the second nucleation size, and tracing the evolution path of the absorbed cluster in the merging process of the nucleation cluster to generate a nucleation cluster evolution path. Therefore, the problems that in the related technology, the dynamic process of clusters is ignored due to the classical nucleation theory, and the molecular dynamic track analysis can only count the evolution of the size of the whole clusters, so that the size change and the position change of single clusters cannot be tracked, and the processes of collision, aggregation, cluster breaking and the like among clusters are difficult to capture are solved.

Inventors

ZHONG SHENGHUI
MENG FANYI
Cui Bozhu
CHEN LONGFEI

Assignees

杭州市北京航空航天大学国际创新研究院(北京航空航天大学国际创新学院)

Dates

Publication Date: 20260512
Application Date: 20251204

Claims (10)

1. The dynamic analysis method of the nucleation clusters based on the molecular dynamics simulation is characterized by comprising the following steps: generating an atomic track file based on molecular dynamics simulation, analyzing the atomic track file to obtain an atomic number, and identifying an initial cluster and a nucleation cluster based on the atomic track file; Acquiring time-dependent change curves of the number of the initial clusters with different sizes, and estimating a first nucleation size according to the time-dependent change curves of the number of the initial clusters; searching a matching target with the highest atomic number overlapping degree based on the first nucleation size, and judging whether the matching target is an original cluster meeting a preset optimal matching condition; And if the matching target is the original cluster meeting the preset optimal matching condition, carrying out dynamic analysis according to the size change of the matching target to determine a second nucleation size, determining the critical nucleation size of the nucleation cluster based on the first nucleation size and the second nucleation size, and tracing the evolution path of the absorbed cluster in the nucleation cluster merging process based on the critical nucleation size to generate the nucleation cluster evolution path.
2. The method of claim 1, wherein the identifying initial clusters and nucleation clusters based on the atomic trajectory file comprises: Identifying target atoms and substrate atoms based on atom types, forming a first array from the atomic coordinates of all the target atoms, and calculating a neighbor matrix of the first array to identify a first cluster according to a preset cutoff radius; forming a second array by the atomic coordinates of all the substrate atoms and the atomic coordinates of all the target atoms, and calculating a neighbor matrix of the second array so as to identify a second cluster according to a preset cutoff radius; Comparing the first and second clusters to identify the initial and nucleation clusters formed on a heterogeneous surface.
3. The method of claim 1, wherein the searching for the matching target with the highest atomic number overlap based on the critical nucleation size and determining whether the matching target is an original cluster satisfying a preset optimal matching condition comprises: Searching a first matching target with the highest atomic number overlapping degree based on the critical nucleation size at a first target moment, and searching a second matching target with the highest atomic number overlapping degree for a target at the next moment; and judging whether the matching target is an original cluster meeting a preset optimal matching condition or not based on the first matching target and the second matching target.
4. The method of claim 1, wherein tracing back the evolution path of the clusters absorbed during the nucleation cluster merge process based on the critical nucleation size to generate the nucleation cluster evolution path comprises: at a second target moment, identifying clusters exceeding a preset size, and recording the clusters as a first cluster set based on the atomic numbers; backtracking clusters with evolution relation with the first cluster set at the last moment, and recording the clusters as a second cluster set based on the atomic numbers; Identifying the initial cluster exceeding a preset size at the previous moment, recording the initial cluster as a third cluster set based on the atomic number, and supplementing clusters which are not contained in the second cluster set in the third cluster set to the second cluster set; performing iterative backtracking until the number of molecules of all clusters in the second cluster set is smaller than a preset number; Recording the evolution path of the second cluster set, generating the evolution path of the clusters absorbed in the nucleation cluster merging process, and generating the evolution path of the nucleation clusters according to the evolution path of the clusters.
5. The method of claim 1, further comprising, after generating the nucleation cluster evolution path: and analyzing at least one evolution mode of adsorption growth, coalescence growth and fragmentation dissociation of the nucleation clusters based on the nucleation cluster evolution path.
6. A nucleation cluster dynamic analysis device based on molecular dynamics simulation, comprising: The identification module is used for generating an atomic track file based on molecular dynamics simulation, analyzing the atomic track file to obtain an atomic number, and identifying an initial cluster and a nucleation cluster based on the atomic track file; the estimating module is used for acquiring the time-dependent change curves of the number of the initial clusters with different sizes so as to estimate the first nucleation size according to the time-dependent change curves of the number of the initial clusters; the judging module is used for searching a matching target with the highest atomic number overlapping degree based on the first nucleation size and judging whether the matching target is an original cluster meeting a preset optimal matching condition or not; And the analysis module is used for carrying out dynamic analysis according to the size change of the matching target to determine a second nucleation size if the matching target is the original cluster meeting the preset optimal matching condition, determining the critical nucleation size of the nucleation cluster based on the first nucleation size and the second nucleation size, and tracing the evolution path of the absorbed cluster in the nucleation cluster merging process based on the critical nucleation size to generate the nucleation cluster evolution path.
7. The apparatus of claim 6, wherein the identification module comprises: The first identification unit is used for identifying target atoms and substrate atoms based on atom types, forming atomic coordinates of all the target atoms into a first array, and calculating a neighbor matrix of the first array so as to identify a first cluster according to a preset cutoff radius; The second identification unit is used for forming a second array by the atomic coordinates of all the substrate atoms and the atomic coordinates of all the target atoms, and calculating a neighbor matrix of the second array so as to identify a second cluster according to a preset cutoff radius; and a third recognition unit for comparing the first cluster and the second cluster to recognize the initial cluster and the nucleation cluster formed on the heterogeneous surface.
8. An electronic device comprising a memory, a processor and a computer program stored on the memory and executable on the processor, the processor executing the program to implement the molecular dynamics simulation-based nucleation cluster dynamic analysis method of any one of claims 1-5.
9. A non-transitory computer readable storage medium having stored thereon a computer program, characterized in that the program is executed by a processor for implementing a molecular dynamics simulation based nucleation cluster dynamic analysis method according to any one of claims 1 to 5.
10. A computer program product comprising a computer program, characterized in that the computer program is executed for implementing a method for dynamic analysis of nucleation clusters based on molecular dynamics simulation according to any one of claims 1 to 5.

Description

Dynamic analysis method and analysis device for nucleation clusters based on molecular dynamics simulation Technical Field The application relates to the technical field of molecular dynamics simulation, in particular to a nucleation cluster dynamic analysis method and device based on molecular dynamics simulation. Background Condensation refers to a process in which a substance is changed from a gaseous state to a liquid state, solidification is changed from a liquid state to a solid state, and desublimation is changed from a gaseous state to a solid state, and the above three processes are widely existing in nature and industrial production. During coagulation, solidification and desublimation, nucleation refers to the process of forming a stable new phase in the parent phase. Clusters refer to aggregates formed at several (typically greater than 3) molecules. Nucleation does not occur instantaneously in the parent phase, but rather begins with local random collisions forming unstable initial clusters. These initial clusters are the "embryos" or "seeds" of the new phase. Typically, these initial clusters need to overcome a nucleation barrier, i.e., the cluster size reaches a critical nucleation size to steadily increase. It is of vital importance to study the time-space evolution law of these tiny "seeds" to critical nucleation size. In the related technology, the classical nucleation theory analyzes the nucleation process from the angle of energy to deduce critical information such as critical nucleation size, nucleation rate and the like, and the molecular dynamics simulation can acquire the information of critical nucleation size and nucleation rate by carrying out statistical analysis of cluster dynamics on a molecular motion track file for tracking the motion track of each molecule (atom). However, in the related art, since the classical nucleation theory ignores the dynamic process of the clusters, it is not possible to describe how the initial clusters are grown by collision, aggregation and other methods, and the molecular dynamics track analysis can only count the evolution of the overall cluster size, and cannot track the size change and the position change of a single cluster, and it is also difficult to capture the complex dynamic processes of collision, aggregation, cluster breaking and the like among clusters, so that the system understanding of the microscopic mechanism in the early stage of nucleation is limited, and improvement is needed. Disclosure of Invention The application provides a dynamic analysis method and an analysis device for a nucleation cluster based on molecular dynamics simulation, which are used for solving the problems that in the related art, the dynamic process of the cluster is neglected by a classical nucleation theory, the evolution of the size of the whole cluster can only be counted by molecular dynamics track analysis, so that the size change and the position change of a single cluster cannot be tracked, and complex dynamic processes such as collision, aggregation, cluster breaking and the like among clusters are difficult to capture, so that the system understanding of a microscopic mechanism in the early stage of nucleation is limited. An embodiment of the application provides a nucleation cluster dynamic analysis method based on molecular dynamics simulation, which comprises the following steps of generating an atomic track file based on molecular dynamics simulation, analyzing the atomic track file to obtain an atomic number, identifying an initial cluster and a nucleation cluster based on the atomic track file, acquiring a time-dependent change curve of the number of the initial clusters with different sizes, estimating a first nucleation size according to the time-dependent change curve of the number of the initial clusters, searching a matching target with highest atomic number overlapping degree based on the first nucleation size, judging whether the matching target is an original cluster meeting preset optimal matching conditions, if the matching target is the original cluster meeting the preset optimal matching conditions, carrying out dynamic analysis according to the size change of the matching target to determine a second nucleation size, determining critical nucleation sizes of the nucleation clusters based on the first nucleation size and the second nucleation size, and tracing back an evolution path of the absorbed clusters in the nucleation cluster merging process based on the critical nucleation sizes to generate the evolution path of the nucleation clusters. Through the technical means, the embodiment of the application can identify the initial cluster and the nucleation cluster by analyzing the atomic track file, predict the first nucleation size by combining the change of the initial cluster quantity with time, determine the original cluster by atomic number matching and determine the second nucleation size to determine the critical nucleati