Enhanced Chemical Insights into Fullerene Structures via Modified Polynomials

IF 1.7 4区 工程技术 Q2 MATHEMATICS, INTERDISCIPLINARY APPLICATIONS
Complexity Pub Date : 2024-08-22 DOI:10.1155/2024/9220686
Ali N. A. Koam, Ali Ahmad, Raed Qahiti, Muhammad Azeem, Waleed Hamali
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引用次数: 0

Abstract

This work explores the complicated realm of fullerene structures by utilizing an innovative algebraic lens to unravel their chemical intricacies. We reveal a more profound comprehension of the structural subtleties of fullerenes by the computation of modified polynomials that are customized to their distinct geometric and electrical characteristics. In addition to enhancing the theoretical underpinnings, the interaction between algebraic characteristics and fullerene structures creates opportunities for real-world applications in materials science and nanotechnology. Our results provide a novel viewpoint that bridges the gap between algebraic abstraction and chemical reality. They also open up new avenues for the manipulation and construction of materials based on fullerenes with customized features. Topological or numerical descriptors are used to associate important physicomolecular restrictions with important molecular structural features such as periodicity, melting and boiling points, and heat content for various 2 and 3D molecular preparation graphs or networking. The degree of an atom in a molecular network or molecular structure is utilized in this study to calculate the degree of atom-based numerics. The modified polynomial technique is a more recent way of assessing molecular systems and geometries in chemoinformatics. It emphasizes the polynomial nature of molecular features and gives numerics in algebraic expression. Particularly in this context, we describe multiple cages topologically based on the fullerene molecular form as polynomials, and several algebraic properties, including the Randić number and the modified polynomials of the first and second Zagreb numbers, are measured. By applying algebraic methods, we computed topological descriptors such as the Randić number and Zagreb indices. Our qualitative analysis shows that these descriptors significantly improve the prediction of molecular behavior. For instance, the Randić index provided insights into the stability and reactivity of fullerene structures, while the Zagreb indices helped us understand their potential in electronic applications. Our results suggest that modified polynomials not only offer a refined perspective on fullerene structures but also enable the design of materials with tailored properties. This study highlights the potential for these algebraic tools to bridge the gap between theoretical models and practical applications in nanotechnology and materials science, paving the way for innovations in drug delivery, electronic devices, and catalysis.

Abstract Image

通过修正多项式增强富勒烯结构的化学洞察力
这项研究利用创新的代数透镜来揭示富勒烯复杂的化学结构。通过计算根据富勒烯独特的几何和电学特性定制的修正多项式,我们揭示了对富勒烯结构奥妙的更深刻理解。除了增强理论基础,代数特性与富勒烯结构之间的相互作用还为材料科学和纳米技术的实际应用创造了机会。我们的研究成果提供了一种新的观点,在代数抽象与化学现实之间架起了一座桥梁。它们还为操纵和构建基于富勒烯的具有定制特征的材料开辟了新途径。拓扑或数值描述符用于将重要的物理分子限制与重要的分子结构特征(如周期性、熔点和沸点以及各种二维和三维分子制备图或网络的热含量)联系起来。本研究利用分子网络或分子结构中原子的度数来计算基于原子的数值度数。修正多项式技术是化学信息学中评估分子系统和几何结构的最新方法。它强调分子特征的多项式性质,并以代数表达方式给出数值。特别是在这一背景下,我们将基于富勒烯分子形式的多个笼子拓扑描述为多项式,并测量了几个代数特性,包括兰迪奇数以及第一和第二萨格勒布数的修正多项式。通过应用代数方法,我们计算出了拓扑描述符,如兰迪奇数和萨格勒布指数。我们的定性分析显示,这些描述符大大改善了对分子行为的预测。例如,Randić 指数帮助我们深入了解富勒烯结构的稳定性和反应性,而 Zagreb 指数则帮助我们了解它们在电子应用方面的潜力。我们的研究结果表明,修正多项式不仅为富勒烯结构提供了一个精细的视角,还能设计出具有定制特性的材料。这项研究凸显了这些代数工具在纳米技术和材料科学的理论模型与实际应用之间架起桥梁的潜力,为药物输送、电子设备和催化领域的创新铺平了道路。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Complexity
Complexity 综合性期刊-数学跨学科应用
CiteScore
5.80
自引率
4.30%
发文量
595
审稿时长
>12 weeks
期刊介绍: Complexity is a cross-disciplinary journal focusing on the rapidly expanding science of complex adaptive systems. The purpose of the journal is to advance the science of complexity. Articles may deal with such methodological themes as chaos, genetic algorithms, cellular automata, neural networks, and evolutionary game theory. Papers treating applications in any area of natural science or human endeavor are welcome, and especially encouraged are papers integrating conceptual themes and applications that cross traditional disciplinary boundaries. Complexity is not meant to serve as a forum for speculation and vague analogies between words like “chaos,” “self-organization,” and “emergence” that are often used in completely different ways in science and in daily life.
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