基于Nirmala指数的碳化物分子图的热量测量
Muhammad Numan1, Sadia Aabid1, Sohail Ahmad1
1Department of Mathematics, COMSATS University Islamabad, Attock Campus, Islamabad, Pakistan.
Scientific reports
|December 14, 2025
概括
本研究介绍了基于Nirmala coindex的碳化物网络的度测量方法. 这些措施量化了拓复杂性,并与分子大小相关,有助于预测材料特性.
科学领域:
- 材料科学 材料科学 材料科学
- 化学信息学 化学信息学
- 网络理论 网络理论
背景情况:
- 拓指数对于预测材料性能至关重要.
- 碳化 (SiC) 网络具有复杂的结构.
- 量化SiC的拓复杂性对于理解其行为至关重要.
研究的目的:
- 为了计算SiC分子网络的Nirmala coindex,第一个反向的Nirmala coindex和第二个反向的Nirmala coindex.
- 建议从这些指标中推导出新的度量.
- 为了研究网络参数和之间的关系.
主要方法:
- 使用了CoM多项式来计算SiC分子网络的Nirmala辅数[公式:参见文本]-I[p; q].
- 开发了基于计算的对指数的新度量.
- 分析了网络参数 (p,q) 和增长之间的相关性.
主要成果:
- 成功计算了Nirmala指数,并为SiC网络推导了度.
- 观察到网络参数 (p,q) 和之间的一致相关性.
- 的增长表明结构不规则性增加和信息含量增加与分子大小.
结论:
- 基于Nirmala coindex的值有效量化SiC网络的拓复杂性.
- 这些度测量显示出作为物理化学性质描述器的潜力.
- 研究结果表明,它可以用于预测碳材料的硬度,电导率和催化活性.
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