关于对二氧化网络的拓指数和形成热的统计分析
Rashad Ismail1, Rimsha Saher2, Muhammad Farhan Hanif3
1Department of Mathematics, Faculty of Science and Arts, King Khalid University, Mahayl Assir, 61913, Abha, Saudi Arabia.
Scientific reports
|August 2, 2025
概括
这项研究分析了二化物 (TiB2) 网络的拓指数,发现原子键连接 (ABC) 指数强烈预测了形成热,这对材料稳定性和反应性至关重要.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 化学物理 化学物理
背景情况:
- 二化物 (TiB2) 是一种重要的材料,在各种工业中都有应用.
- 了解形成热量对于预测TiB2的稳定性和反应性至关重要.
- 拓指数提供了一种方法来将分子结构与材料特性相关联.
研究的目的:
- 统计分析各种拓指数与TiB2.2的形成热之间的关系.
- 为了确定可靠的拓指数作为TiB2热力学性质的预测描述器.
- 应用一种合理的曲线适配方法来预测形成的度.
主要方法:
- 基于分子图的拓指数的计算和统计调查,包括兰迪克,原子键连接 (ABC),几何算法 (GA) 和扎格勒布指数.
- 使用皮尔森系数进行相关性分析,以评估指数和形成热数据之间的关系.
- 应用理性曲线拟合方法来建模和预测形成的度.
主要成果:
- 原子键连接 (ABC) 指数显示与形成热有显著的正相关性 (皮尔森的r=0.984).
- 几何-算术 (GA) 指数也显示出强烈的正相关性 (皮尔森的r=0.972).
- 曲线适配模型成功预测了形成热量,并揭示了潜在的分子相互作用模式.
结论:
- 拓指数,特别是ABC和GA,是TiB2网络中形成热量的有效描述器.
- 开发的曲线拟合模型提供了准确的预测,并增强了对TiB2分子行为的理解.
- 这项研究为设计和优化基于TiB2的材料提供了宝贵的见解.
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