碳族元素原子簇分子结构稳定性的仿真  

Simulation and Simulation of Molecular Structure Stability of Carbon Group Element Atomic Cluster

作　　者：马丹丹[1] 秦湘阁[2] MA Dan-dan;QIN xiang-ge(Public Teaching Department of Information Science,Jiamusi University,Heilongjiang Jiamusi 154007,China;School of Materials Science and Engineering,Jiamusi University,Heilongjiang Jiamusi,154007,China)

机构地区：[1]佳木斯大学信息电子技术学院,黑龙江佳木斯154007 [2]佳木斯大学材料科学与工程学院,黑龙江佳木斯154007

出　　处：《计算机仿真》2022年第4期259-262,272,共5页Computer Simulation

摘　　要：采用目前方法对碳族元素原子簇分子结构的稳定性进行分析时,没有分析碳族元素原子簇分子结构与影响因素之间存在的关系,获得的分析结果与实际不符,降低了方法的有效性。提出碳族元素原子簇分子结构稳定性的仿真方法,结合支持向量回归法和粒子群算法对分子结构稳定性与影响因素之间存在的关系进行分析,根据分析结果选取吉布斯自由能和振动光谱作为分析碳族元素原子簇分子结构稳定性的指标,根据联系云概念实现碳族元素原子簇分子结构的稳定性分析。仿真结果表明,所提方法的有效性较好,选取的指标可靠度高。When the current method is used to analyze the stability of the molecular structure of the carbon group element atomic cluster, the relationship between the molecular structure of the carbon group element atomic cluster and the influencing factors is not analyzed, and the obtained analysis results are inconsistent with the actual situation,which reduces the effectiveness of the method. A simulation method for the stability of the molecular structure of carbon group element atomic clusters is proposed, combined with support vector regression and particle swarm algorithm to analyze the relationship between the stability of molecular structure and influencing factors, and the Gibbs free energy sum is selected according to the analysis results. Vibrational spectroscopy is used as an index to analyze the stability of the molecular structure of carbon group element clusters. According to the concept of connection cloud, the stability analysis of the molecular structure of carbon group element clusters is realized. The simulation experiment results show that the proposed method is effective and the selected indicators are highly reliable.

关 键 词：碳族元素 原子簇 分子结构 联系云概念 仿真 

分 类 号：TU452[建筑科学—岩土工程]