通过综合面度拓指数,对和氧化网络进行图形理论表征和QSPR建模
Micheal Arockiaraj1, Thirsha Rajendran2, Arul Jeya Shalini3
1Department of Mathematics, Loyola College, Chennai, 600034, India. marockiaraj@gmail.com.
The European physical journal. E, Soft matter
|February 15, 2026
概括
本研究介绍了使用网络索引分析和氧化结构的拓框架. 这种方法增强了对其物理化学性质的预测,推进了材料科学.
科学领域:
- 材料科学 材料科学 材料科学
- 矿物学是什么?矿物学是什么?
- 计算化学计算化学
背景情况:
- 氧化 (gibbsite) 和氧化 (brucite) 是关键的氧化矿物质和分层材料的结构模型.
- 这些矿物质由于其独特的结构框架,具有独特的电子和自旋特征.
- 石 (二面体,空位,H键) 和石 (三面体,范德瓦尔斯力) 的结构变化影响稳定性和反应性.
研究的目的:
- 开发一个拓框架来描述和氧化的网络结构.
- 应用定量结构与属性关系 (QSPR) 模型来预测物理化学性质.
- 通过拓指数增强结构歧视和预测可靠性.
主要方法:
- 使用经典的基于度的拓索引及其变体 (面度,度和).
- 在QSPR框架内使用单变量和双变量回归模型.
- 计算的物理化学性质包括log P,分子量和摩尔折射率.
主要成果:
- 拓框架有效地描述了吉布石和布鲁石的网络结构.
- QSPR模型准确地预测了和氧化配置的关键物理化学特性.
- 综合方法表明结构歧视和预测可靠性得到了改善.
结论:
- 拓索引是描述层级材料 (如和氧化) 的有价值的工具.
- 开发的QSPR方法为材料属性提供了增强的预测能力.
- 这项研究强调了拓分析在推进材料科学和预测功能性质方面的实用性.
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