关于计算扩展图的能量及其热力学特性,用于二碳化合物
Hafiz Muhammad Bilal1, Kiran Naz2, Sarfraz Ahmad2
1Department of Mathematics, Lahore Garrison University, Lahore, Pakistan.
Scientific reports
|February 13, 2025
概括
基于图形的描述器,包括Sombor和Banhatti Sombor能量,可以准确地预测六化 (BHC) 的热力学特性. 这为材料设计和工艺优化提供了快速可靠的方法.
科学领域:
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 准确预测热力学特性对于化学过程设计和材料开发至关重要.
- 确定这些属性的传统方法可能是耗时和资源密集的.
- 基于图形的分子描述器为快速属性预测提供了一个潜在的替代方案.
研究的目的:
- 调查基于图形的描述符的有效性,特别是像Sombor和Banhatti Sombor能量这样的扩展能量,在预测甲 (BHC) 的热力学特性方面.
- 建立这些描述符和关键热力学参数之间的强烈相关性.
- 评估这种预测方法对实际应用的有用性.
主要方法:
- 应用了几种基于图形的描述符,包括Sombor能量和Banhatti Sombor能量.
- 计算的描述值与实验确定的热力学特性之间的相关性分析.
- 专注于诸如沸点,科瓦茨保留指数,形成和,八醇-水分割系数和BHC的非中心因子等属性.
主要成果:
- 在应用的基于图形的扩展能量和BHC的多种热力学特性之间观察到强烈的关系.
- 预测的属性包括沸点,科瓦茨保留指数,形成和,八醇-水分区系数和离心因子.
- 这些发现表明使用所选图形描述符的可预测性很高.
结论:
- 基于图形的描述符,特别是扩展能量,是预测热力学性质的快速可靠工具.
- 这种计算方法促进了高效的分子性质分析,并有助于材料设计.
- 该方法为优化工业化学过程和理解分子稳定性提供了一个新的途径.
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