对矿晶体进行基于多分质的拓学表征,并对其物理性质进行预测分析
K Yogalakshmi1, D Easwaramoorthy1
1Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Vellore, Tamil Nadu, India.
Frontiers in chemistry
|August 20, 2025
概括
本研究使用来自M多项式的拓索引来分析氧化 (CaTiO3) 矿结构. 一般化碎形尺寸 (GFD) 计算以关联晶体特性和生长模式.
科学领域:
- 材料科学:专注于矿材料的特征和特性,特别是氧化 (CaTiO3).
- 数学化学:使用拓索引和M多项式来计算定量结构与属性关系.
- 晶体学:研究矿晶格的结构特征和行为.
背景情况:
- 矿材料,包括氧化 (CaTiO3),由于其多样化的应用,正在获得显著的关注.
- 拓指数提供了一个数值方法来表示和分析晶体结构的物理和化学特性.
- 这些指数对于预测诸如稳定性,张力能量和相位过渡点等属性至关重要.
研究的目的:
- 使用M多项式推导和分析氧化 (CaTiO3) 矿晶体结构的拓指数.
- 根据相反度依赖的拓指数计算一般化碎形维度 (GFD).
- 建立GFD与物理性质 (如分子质量和碰撞直径) 之间的预测相关模型.
主要方法:
- 应用M多项式和边缘分区技术来计算CaTiO3.3的拓索引.
- 使用Renyi和衍生的拓指数计算一般化碎形维度 (GFD).
- 对GFD与物理性质 (分子质量,碰撞直径) 之间的相关性分析,以开发预测模型.
主要成果:
- 建立了CaTiO3矿结构的新型拓描述符和数值导出方程.
- 计算了GFD值,并以图形和表格方式与现有指数进行了比较.
- 开发了一个预测相关性模型,识别了对CaTiO3属性的最高和最低相关系数的指数.
结论:
- 拓指数为CaTiO3矿的结构和物理特性提供了宝贵的定量见解.
- GFD有效地描述了晶体结构的碎形性质,连接性和分支.
- 开发的模型有助于理解晶体形态学对材料特性和生长模式的影响.
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