Key Laboratory of Pattern Recognition and Intelligent Information Processing, Institutions of Higher Education of Sichuan Province, Chengdu University,Chengdu 610106,,China.
Department of Mathematics, COMSATS University Islamabad, Lahore Campus, 54000,,Pakistan.
Comb Chem High Throughput Screen. 2022;25(3):441-450. doi: 10.2174/1386207323999201001210832.
Cerium oxide nanoparticles (CO NPs) have gained their importance as engineered nanomaterials (ENMs) that have wide applications as catalysts in industry, which direct to their prominent occurrence in natural and engineered water systems. Cerium oxide nanoparticles (CO NPs) have gained their importance as engineered nanomaterials (ENMs) that have wide applications as catalysts in industry, which direct to their prominent occurrence in natural and engineered water systems. In wastewater treatment plants, CO NPs can stay colloidally stable and be unconstrained in the secondary effluents. As they entered into tertiary treatment, such as advanced oxidation processes (AOPs), it is noteworthy that how the generated reactive oxygen species will change the colloidal stability, aggregation, and the surface chemistry of CO NPs.
The study was aimed to analyze the chemical graph of the crystal structure of Ceria Oxide(cuprite) CO. Also, our main objective is to compute the Heat of Formation and Entropy using degree based topological indices.
Chemical graph theory plays an important role in modeling and designing any chemical structure. The topological indices are the numerical invariants of a molecular graph and are very useful for predicting their physical properties. For calculation, we have utilized the combinatorial processing strategy, edge partition technique, vertex partition strategy, analytic procedures, graph hypothetical tools, degree counting technique and entirety of degrees of neighbor technique. Moreover, Matlab programming has been utilized for numerical computations and checks. We likewise utilized the maple for plotting these numerical outcomes.
We have computed Heat of Formation and Entropy using degree based topological indices. Our main results are based on some degree based topological indices, namely, the atom bond connectivity index ABC, geometric arithmetic index GA, general Randi index, Forgotten index, Augmented zagreb index and Balban index for the chemical graph of the crystal structure of cuprite CO[p, q, t] We also provide a detailed application of the computed results.
We discuss these indices exhibited difference with the reported heat of formation and entropy of cuprite CO[p, q, t] In almost all the cases, an exponential increase of aforementioned indices is observed with the increase in the number of cells or other words size of cuprite CO[p, q, t] nanocrystal. On the other hand, a linear relationship of indices with respect to the number of formula units suggests a slight modification of these indices for an appropriate explanation of the physical properties of cuprite CO[p, q, t] nanocrystal of varying size and hence its prospective application in nanoceria engineering.
氧化铈纳米粒子（CO NPs）作为工程纳米材料（ENMs）具有重要意义，它们在工业中作为催化剂有着广泛的应用，这使得它们在自然和工程水系统中大量存在。在废水处理厂中，CO NPs 可以保持胶体稳定，并在二级出水不受限制。当它们进入三级处理，如高级氧化工艺（AOPs）时，值得注意的是，生成的活性氧物种将如何改变 CO NPs 的胶体稳定性、聚集和表面化学。
本研究旨在分析氧化铈（赤铜矿）CO 的晶体结构的化学图。我们的主要目标是使用基于度的拓扑指数计算生成热和熵。
化学图论在建模和设计任何化学结构中都起着重要作用。拓扑指数是分子图的数值不变量，对于预测其物理性质非常有用。在计算中，我们利用了组合处理策略、边划分技术、顶点划分策略、分析程序、图假设工具、度计数技术和邻居度整体技术。此外，还利用 Matlab 编程进行数值计算和检验。我们还利用 maple 绘制这些数值结果。
我们使用基于度的拓扑指数计算生成热和熵。我们的主要结果基于一些基于度的拓扑指数，即原子键连接指数 ABC、几何算术指数 GA、广义 Randi 指数、遗忘指数、增强扎格布指数和 Balban 指数，用于赤铜矿 CO[p,q,t]的晶体结构的化学图。我们还提供了计算结果的详细应用。
我们讨论了这些指数与赤铜矿 CO[p,q,t]的报道生成热和熵之间的差异。在几乎所有情况下，随着赤铜矿 CO[p,q,t]纳米晶体的单元数或其他尺寸的增加，上述指数呈指数增长。另一方面，指数与化学式单元数的线性关系表明，这些指数需要稍加修改，以适当解释不同尺寸的赤铜矿 CO[p,q,t]纳米晶体的物理性质，从而为纳米氧化铈工程的应用提供参考。
