为2D纳米管的某些不规则的拓指数推导数学封闭形式表达式
Asad Ullah1, Shahid Zaman2, Arshad Hussain3
1Department of Mathematical Sciences, Karakoram International University Gilgit, Gilgit, 15100, Pakistan. dr.asadullah@kiu.edu.pk.
Scientific reports
|July 11, 2023
概括
这项研究得出了2D纳米管中基于邻域的不规则拓索引的公式,这对于预测定量结构-活性关系 (QSAR) 和定量结构-属性关系 (QSPR) 研究中的材料特性至关重要.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 网络理论 网络理论
背景情况:
- 拓索引量化QSAR和QSPR的网络结构.
- 2D纳米管具有独特的化学,机械和物理性能.
- 它们的大面积和薄度使得它们非常适合表面相互作用应用.
研究的目的:
- 导出2D纳米管中基于邻域的不规则拓索引的封闭式公式.
- 分析和比较这些纳米材料的计算拓指数.
主要方法:
- 利用图形理论和网络分析原则.
- 为特定的不规则拓索引开发了数学表达式.
- 执行数值计算和对衍生指数进行比较分析.
主要成果:
- 成功地为选择的基于邻居的不规则拓索引推导了封闭式.
- 在2D纳米管中呈现了这些指数的数值.
- 对计算的拓指数进行了比较分析.
结论:
- 衍生出来的拓索引为二维纳米管提供了有价值的定量描述符.
- 这些指数可以帮助预测2D纳米管的物理化学和生物活性特性.
- 这项研究为进一步研究先进纳米材料的结构性质关系提供了基础.
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