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Performance enhancement of HTV-SiR composites with micro/nano-SiO2 and ATH fillers under electrical and environmental stresses 微/纳米sio2和ATH填料增强HTV-SiR复合材料在电应力和环境应力下的性能
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-11-10 DOI: 10.1007/s12034-025-03481-8
Muhammad Shoaib Bhutta, Yuanhua Chen, Atif Mahmood, Muneeb Ahmed

High-temperature vulcanized silicone rubber (HTV-SiR) insulators degrade outdoors due to their biodegradable nature. To enhance their performance, various fillers are added. This study prepared four HTV-SiR composites using micro/nano-sized silicon dioxide (SiO2) and micro alumina tri-hydrate (ATH) fillers. The samples were tested for 5000 h in a chamber subjected to electrical and environmental stresses. Post-ageing, the integrity of the composites was assessed through different diagnostic measurements. Results showed tensile strength reductions under positive DC voltage of 32.3, 25.32, 23.56 and 20.12% for samples H1, H2, H3 and H4, respectively. Sample H4 exhibited the lowest leakage currents, with values of 5.05 and 5.78 μA for negative and positive DC voltages, respectively. Sample H4 was hydrophobic attaining HC2 class, while sample H1 was the least hydrophobic, showing HC4 and HC5 classes under positive and negative DC voltages. Thermogravimetric analysis showed H4 had the least yield loss, decreasing from 50.1% to 49.2 and 48.9% under positive and negative DC voltages, respectively. FTIR spectroscopy revealed that H4 maintained the highest integrity in its siloxane backbone (Si–O–Si) connections, with peak reductions of 28% under positive DC stress and 10.1% under negative DC stress. SEM inspection reveals that H1 and H2 have significantly degraded, including white powder, cracks, fissures and a blocky structure. After 5000 h of exposure to electrical and environmental stresses, co-filled sample H4 demonstrated superior anti-ageing performance compared to the other composites. This study underscores the importance of filler selection in enhancing the durability and performance of HTV-SiR insulators in outdoor applications.

高温硫化硅橡胶(HTV-SiR)绝缘子由于其可生物降解的性质,在室外可降解。为了提高其性能,添加了各种填料。本研究以微/纳米二氧化硅(SiO2)和微三水合氧化铝(ATH)为填料制备了四种HTV-SiR复合材料。样品在经受电气和环境应力的室中测试了5000小时。老化后,复合材料的完整性通过不同的诊断测量进行评估。结果表明,在直流正电压作用下,H1、H2、H3和H4的抗拉强度分别降低了32.3、25.32、23.56和20.12%。样品H4在直流负电压和正电压下的泄漏电流最小,分别为5.05和5.78 μA。样品H4疏水,达到HC2级,而样品H1疏水程度最低,在直流正、负电压下分别为HC4和HC5级。热重分析表明,在直流正、负电压下,H4的产率损失最小,分别从50.1%下降到49.2%和48.9%。FTIR光谱显示,H4在硅氧烷主链(Si-O-Si)连接中保持最高的完整性,在正直流应力下峰值降低28%,负直流应力下峰值降低10.1%。SEM检测发现,H1和H2均有明显的降解,出现白色粉末、裂纹、裂纹和块状结构。在暴露于电气和环境应力下5000小时后,与其他复合材料相比,共填充样品H4表现出优越的抗老化性能。这项研究强调了填料选择在提高户外应用中HTV-SiR绝缘子的耐久性和性能方面的重要性。
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引用次数: 0
Synthesis and multifarious applications of thiol-functionalized graphene oxide based materials 硫醇功能化氧化石墨烯基材料的合成及多种应用
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-10-30 DOI: 10.1007/s12034-025-03485-4
Manisha Bhardwaj, Shivangi Jaiswal, Tanuj Kumari, Jaya Dwivedi, Swapnil Sharma

Graphene-based materials have garnered significant attention owing to their unique physicochemical properties, exceptionally high surface area, electron mobility, thermal conductivityand mechanical strength. However, graphene has certain limitations viz., irreversible self-agglomeration, low colloidal stability, limited repeatability and non-specificity, which restricts its overall utility. Addressing these issues, functionalization of graphene has been considered as a key strategy that provides augmented properties such as water solubility, biocompatibility, catalytic activity, high surface area, electrical conductivity, and the prevention of agglomeration etc. Thus, various functional groups such as amine, carboxyl and thiol groups have been employed in the fabrication of graphene-based materials for various applications. The present review highlights the synthesis of thiol-functionalized graphene-based materials and their applications in water remediation viz., removal of heavy metal ions and dyes. Additionally, biomedical applications have been addressed in the fields of drug delivery, tumour therapy and biomedical sensors. The present article would help the investigators to develop and explore graphene-based advanced functional materials for addressing real-world issues.

Graphical abstract

石墨烯基材料由于其独特的物理化学性质、极高的表面积、电子迁移率、导热性和机械强度而引起了极大的关注。然而,石墨烯具有一定的局限性,即不可逆的自团聚,低胶体稳定性,有限的可重复性和非特异性,这限制了它的整体实用性。为了解决这些问题,石墨烯的功能化被认为是提供增强性能的关键策略,如水溶性、生物相容性、催化活性、高表面积、导电性和防止团聚等。因此,各种官能团,如胺、羧基和巯基已被用于制造各种应用的石墨烯基材料。本文综述了巯基石墨烯基材料的合成及其在水体修复、重金属离子去除、染料去除等方面的应用。此外,生物医学应用已在药物输送、肿瘤治疗和生物医学传感器领域得到解决。本文将有助于研究人员开发和探索基于石墨烯的先进功能材料,以解决现实世界的问题。图形抽象
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引用次数: 0
A review on addressing challenges in chronic wound care: the benefits of hydrogel technology 对解决慢性伤口护理挑战的综述:水凝胶技术的好处
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-10-30 DOI: 10.1007/s12034-025-03479-2
Nasrin Khaled Ramtan Gadaime, Rabiatul Basria S. M. N. Mydin, Yazmin Bustami

Manufacturing optimal dressings for chronic wound treatment presents a significant challenge, requiring innovative and precise application techniques tailored to specific treatment needs. This review explores the difficulties associated with chronic wound care and the benefits of hydrogel technology. Ulcers, the most prevalent type of chronic wound, are particularly challenging due to the prolonged healing times. Recent research endeavors have delineated the requisite features of ideal dressings, spurred by advancements in technology, particularly in the realm of hydrogel-based dressings and their integration with promising therapeutic elements for chronic wound care. The study leverages the unique characteristics of hydrogels that emerges as the preeminent dressing choice for fostering the healing of chronic wounds, surpassing alternative dressing options. The potential synergy between hydrogel technology and diverse therapeutic agents holds promise for developing superior hydrogel dressings, exhibiting heightened efficacy in expediting the healing process of chronic wounds.

制造用于慢性伤口治疗的最佳敷料提出了重大挑战,需要针对特定治疗需求量身定制的创新和精确的应用技术。这篇综述探讨了与慢性伤口护理相关的困难和水凝胶技术的好处。溃疡是最常见的慢性伤口类型,由于愈合时间较长,因此特别具有挑战性。最近的研究努力描绘了理想敷料的必要特征,受到技术进步的推动,特别是在水凝胶敷料领域及其与慢性伤口护理有前途的治疗元素的整合。该研究利用了水凝胶的独特特性,作为促进慢性伤口愈合的卓越敷料选择,超越了其他敷料选择。水凝胶技术和多种治疗剂之间的潜在协同作用有望开发出优越的水凝胶敷料,在加速慢性伤口愈合过程中表现出更高的功效。
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引用次数: 0
Proposed modification of the medical facemask to resist negatively charged viruses 建议改进医用口罩以抵抗带负电荷的病毒
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-10-23 DOI: 10.1007/s12034-025-03493-4
S F Abdelwahab, M K Mohamed, W Y Ali, A S Ali

This study hypothesizes that the separation of the three layers of polypropylene (PP) material of the medical facemasks increases the electrostatic charge (ESC) generated from their triboelectrification by air flow. The ESC increases and enlarges the electric field in front of the facemask to repel viruses. This study examined the effect of the separation of the PP layers by polymeric and metallic spacers on the magnitude of the ESC. The separation by polyurethane (PU) particles showed the highest magnitude of ESC, where PU particles made an air gap between the PP layers. Besides, the negative ESC significantly increased with increasing the air gap between the PP layers. The negative ESC was significantly amplified with the increase in the air gap between the PP layers up to 8 mm at different distances from the outer layer of the tested facemask. Therefore, we suggest that the electric field repels negatively charged viruses. Also, the presence of polyethylene (PE) would generate extra ESC on the sliding surfaces due to its electrostatic property. Using metallic spacers showed lower values of ESC than those generated for PU and PE spacers, as the metallic spacers can conduct ESC generated on the PP layers, and therefore, the total magnitude of ESC decreased. In conclusion, we recommend using PU particles as a spacer in facemasks due to their lighter weight and lower resistance to air flow.

本研究假设医用口罩的三层聚丙烯(PP)材料的分离增加了气流摩擦带电产生的静电荷(ESC)。ESC增加和扩大口罩前的电场,以击退病毒。本研究考察了聚合物和金属间隔剂分离PP层对ESC量级的影响。聚氨酯(PU)颗粒的分离显示出最高的ESC值,其中PU颗粒在PP层之间形成气隙。负ESC随PP层间气隙的增大而显著增大。在距离测试口罩外层不同距离处,PP层之间的气隙增加至8毫米,显著放大了负ESC。因此,我们认为电场排斥带负电荷的病毒。此外,聚乙烯(PE)的存在会产生额外的ESC在滑动表面上,由于其静电特性。金属垫片比PU垫片和PE垫片产生的ESC值更低,因为金属垫片可以在PP层上产生ESC,因此ESC的总量级减小。总之,我们建议使用PU颗粒作为口罩的间隔剂,因为它们的重量更轻,对空气流动的阻力更小。
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引用次数: 0
Tea polyphenol-based advanced composite materials: fabrication, structure and properties 茶多酚基先进复合材料的制备、结构与性能
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-10-23 DOI: 10.1007/s12034-025-03495-2
Xiao He, Qing Shen

As the use of natural biomaterials has gained more attention, many natural resources—including the tea polyphenol (TP)—have come into focus. Green tea contains a type of natural plant polyphenol, TP, which has excellent properties. These include hydrophobicity, antibacterial, antioxidant, anti-ultraviolet, antiviral, antidiabetic, anti-ageing, anticancer, antitumor and anti-inflammatory properties that others lack. In this review, we first discuss the structure and properties of TP. Furthermore, we examine recently developed TP-based advanced composite materials that incorporate polymers such as polyacrylonitrile, polyaniline, polylactic acid and polyvinyl alcohol, as well as natural materials like chitosan, starch, pomelo peel gelatin and reduced graphene oxide. This review focuses on their structure, properties, and various applications in fields such as food packaging, cosmetics, medicine, health products, and flexible strain sensors, among others.

随着人们对天然生物材料的利用越来越重视,许多天然资源,包括茶多酚(TP),已经成为人们关注的焦点。绿茶含有一种天然植物多酚,TP,具有优异的性能。这些特性包括疏水性、抗菌、抗氧化、抗紫外线、抗病毒、抗糖尿病、抗衰老、抗癌、抗肿瘤和抗炎等其它物质所缺乏的特性。在本文中,我们首先讨论了TP的结构和性质。此外,我们研究了最近开发的基于tp的先进复合材料,其中包含聚合物,如聚丙烯腈、聚苯胺、聚乳酸和聚乙烯醇,以及天然材料,如壳聚糖、淀粉、柚皮明胶和还原氧化石墨烯。本文综述了其结构、性能及其在食品包装、化妆品、医药、保健品、柔性应变传感器等领域的应用。
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引用次数: 0
Preparation, structure control and application of straw-based hydrothermal carbon: a review 秸秆基水热炭的制备、结构控制及应用综述
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-10-17 DOI: 10.1007/s12034-025-03484-5
Qiushuang Li, Fen Li, Ying Yang, Hong Yan

Crop straw is a kind of renewable resource with great application potential, which has the characteristics of a wide source, abundant reserves and low price. Using straw as a raw material and a hydrothermal process to prepare high-function carbon-based material, it is an economic and green way to promote straw resource utilization. In this article, the influencing factors in the preparation process of straw hydrothermal carbon were reviewed. The influences of process parameters such as straw carbon source, hydrothermal time, hydrothermal temperature and solid–liquid ratio on the structural properties of hydrothermal carbon were emphasized. The regulation of the morphology and structure of carbon by activators such as KOH and KMnO4 were analysed. At the same time, the application of straw-based hydrothermal carbon in the field of environmental pollution control, catalysis and electrochemistry is summarized. Finally, it is pointed out that the future research should focus on the structure control method, green activation technology of straw-based hydrothermal carbon and the preparation of hydrothermal carbon from mixed straw, and further improve the stability of the porous structure of the hydrothermal carbon and the interference-free in the practical application environment, so as to realize the commercial application of straw-based hydrothermal carbon.

农作物秸秆是一种极具应用潜力的可再生资源,具有来源广、储量丰富、价格低廉等特点。以秸秆为原料,通过水热法制备高性能碳基材料,是促进秸秆资源化利用的一种经济、绿色的途径。本文综述了秸秆水热炭制备过程中的影响因素。重点研究了秸秆炭源、水热时间、水热温度、料液比等工艺参数对水热炭结构性能的影响。分析了活化剂KOH和KMnO4对碳的形态和结构的调控作用。同时,对秸秆基水热炭在环境污染控制、催化和电化学等领域的应用进行了综述。最后指出,未来的研究重点应放在秸秆基水热炭的结构控制方法、绿色活化技术和混合秸秆制备水热炭上,进一步提高水热炭多孔结构的稳定性和在实际应用环境中的无干扰性,从而实现秸秆基水热炭的商业化应用。
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引用次数: 0
Application and visual performance of tungsten oxide in advertising design 氧化钨在广告设计中的应用及视觉表现
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-10-13 DOI: 10.1007/s12034-025-03476-5
Luo Weimin, Zheng Yupu

Tungsten oxide (WO3) has recently gained attention as an electrochromic material for dynamic display technologies, particularly advertising, due to its tunable optical and electrochemical properties. In this study, we compared WO3 with titanium dioxide (TiO2) coatings and commercial display films. WO3 layers with thicknesses of 2, 4, and 6 nm were fabricated using a surfactant-assisted spray pyrolytic method to ensure uniformity and adhesion. TiO2 coatings served as controls. To confirm the monoclinic phase of WO3, X-ray diffraction was performed. Optical performance was assessed through UV–Vis–NIR transmission and reflection spectra, while electrochemical behaviour was measured using cyclic voltammetry, chronoamperometry, and electrochemical impedance spectroscopy. Durability testing included monitoring transmission and charge insertion/extraction over cycling, alongside environmental stability assessments. An economic evaluation compared Material and operational costs. At 6 nm, TiO2 films achieved a sharpness score of 70, 75% contrast and 80% colour purity, with transmittance of 55% and colouration efficiency of 0.65 cm2/C. Their switching time was 15 s, and performance degraded significantly after extended cycling, including delamination beyond 50,000 cycles. By contrast, WO3 films showed higher transmittance (70%), faster switching (12 s), and better colouration efficiency (0.75 cm2/C). They also exhibited more stable charge density retention, improved ion mobility, and stronger current responses in voltammetry. Overall, WO3 films demonstrated superior optical clarity, faster response, and better durability compared to TiO2. These findings suggests that WO3 is a promising, cost-effective material for next-generation electrochromic displays in advertising applications.

由于其可调谐的光学和电化学特性,氧化钨(WO3)作为一种电致变色材料最近受到了动态显示技术,特别是广告技术的关注。在这项研究中,我们将WO3与二氧化钛(TiO2)涂层和商业显示膜进行了比较。采用表面活性剂辅助喷雾热解法制备了厚度分别为2、4、6 nm的WO3层,保证了WO3层的均匀性和附着力。TiO2涂层作为对照。为了确定WO3的单斜相,进行了x射线衍射。光学性能通过UV-Vis-NIR透射和反射光谱进行评估,电化学行为通过循环伏安法、计时安培法和电化学阻抗谱进行测量。耐久性测试包括在循环过程中监测传输和充电/提取,以及环境稳定性评估。经济评估比较了材料成本和操作成本。在6 nm处,TiO2薄膜的锐度评分为70,对比度为75%,色纯度为80%,透过率为55%,显色效率为0.65 cm2/C。它们的开关时间为15 s,在长周期循环后性能显著下降,包括超过50,000次循环的分层。相比之下,WO3薄膜具有更高的透光率(70%),更快的开关(12 s)和更好的显色效率(0.75 cm2/C)。在伏安法中,它们也表现出更稳定的电荷密度保留,更好的离子迁移率和更强的电流响应。总的来说,与TiO2相比,WO3薄膜具有更好的光学清晰度、更快的响应速度和更好的耐久性。这些发现表明,WO3是一种有前途的、具有成本效益的材料,可用于广告应用中的下一代电致变色显示器。
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引用次数: 0
Machine learning predictions of electro-optical properties in ZnO-doped nematic liquid crystals 掺杂zno向列型液晶电光性质的机器学习预测
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-10-11 DOI: 10.1007/s12034-025-03490-7
Mustafa Aksoy, Yesim Aygul, Onur Ugurlu, Umit Huseyin Kaynar, Gulnur Onsal

This study explores the effect of zinc oxide (ZnO) nanomaterial doping on the electro-optical properties of 5CB-coded nematic liquid crystals and predicts these properties using machine learning algorithms. We produced seven composite structures with varying ZnO doping ratios and measured their electro-optical transmittance. Furthermore, a prediction model using four different machine learning algorithms (k-Nearest Neighbors, Decision Tree, Random Forest, and Extra Trees) was developed, which predicts optical transmittance as a function of voltage and doping ratio. The Extra Trees algorithm demonstrated the best prediction accuracy, achieving an R2 value of 91% on the experimental dataset. Subsequently, a new composite with a different doping ratio was then experimentally prepared and measured to validate the model, which was trained on the experimental dataset. This study highlights the utility of machine learning for predicting the electro-optical characteristics of doped liquid crystal structures, resulting in considerable time and resource savings in experimental procedures.

本研究探讨氧化锌(ZnO)纳米材料掺杂对5cb编码向列液晶电光性能的影响,并利用机器学习算法预测这些性能。我们制备了7种不同ZnO掺杂率的复合结构,并测量了它们的电光透射率。此外,利用四种不同的机器学习算法(k-Nearest Neighbors, Decision Tree, Random Forest和Extra Trees)开发了一个预测模型,该模型可以预测光透射率作为电压和掺杂比的函数。Extra Trees算法表现出最好的预测精度,在实验数据集上达到91%的R2值。随后,实验制备了不同掺杂比例的复合材料,并对其进行了测量,验证了模型的有效性,并在实验数据集上进行了训练。这项研究强调了机器学习在预测掺杂液晶结构的电光特性方面的效用,从而在实验过程中节省了大量的时间和资源。
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引用次数: 0
Using SCAPS to simulate solar cells by obtaining data for perovskites from DFT 利用SCAPS从DFT中获取钙钛矿的数据来模拟太阳能电池
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-10-11 DOI: 10.1007/s12034-025-03486-3
K Dris, N N Shafeera, M Benhaliliba, A Ben Ahmed, H Bouandas, R Kumar, A Ayeshamariam

In this article, the theoretical background of MASnBr3 and Cs2TiBr6 was carried out using density functional theory (DFT) by evaluating the electronic properties through the frontier molecular orbital, UV–visible absorption spectra and density of state spectra. Also, a simulation was conducted to optimize a proposed solar cell to improve the performance of perovskite solar cells (PSCs). This cell is composed of six stacked materials, namely FTO/ETL/MASnBr3/Cs2TiBr6/HTL/Au, and features a double active layer consisting of two perovskites, MASnBr3 and Cs2TiBr6. The simulations were carried out using the SCAPS-1D software. Initially, the impact of the electron transport layer (ETL) on the cell’s output parameters was analysed using different materials, such as ZnO, SnO2, WS2, PCBM, C60, CdS, TiO2, CdZnS and ZnSe. Additionally, the effect of the HTL on the photovoltaic parameters of the cell was studied using materials such as MoO3, CuSCN, NiO, CuSbS2, Cu2O, CuI, CuO, PEDOT:PSS, Cs2TiBr6 and P3HT. Subsequently, the thickness and doping density of the two active layers were optimized. The thickness and doping density of the ETL and HTL were also optimized. Finally, the effect of different materials on the cell’s performance was examined. The cell demonstrated remarkable performance, achieving parameters such as the open-circuit voltage Voc = 1,22 V, Jsc = 33,76 mA cm–2, FF = 89,40% and PCEs = 36,81% for the optimized parameters, including a ZnSe ETL, a MoO3 HTL with a thickness of 100 nm and a doping density of 1021 cm–3, a thickness of 1000 nm for MASnBr3 and 400 nm for Cs2TiBr6.

本文利用密度泛函理论(DFT),通过前沿分子轨道、紫外可见吸收光谱和态密度光谱对MASnBr3和Cs2TiBr6的电子性质进行了评价,分析了它们的理论背景。为了提高钙钛矿太阳能电池(PSCs)的性能,对所提出的太阳能电池进行了优化模拟。该电池由FTO/ETL/MASnBr3/Cs2TiBr6/HTL/Au六种堆叠材料组成,具有双活性层,由两种钙钛矿MASnBr3和Cs2TiBr6组成。采用SCAPS-1D软件进行仿真。首先,使用不同的材料,如ZnO、SnO2、WS2、PCBM、C60、CdS、TiO2、CdZnS和ZnSe,分析了电子传输层(ETL)对电池输出参数的影响。此外,采用MoO3、CuSCN、NiO、CuSbS2、Cu2O、CuI、CuO、PEDOT:PSS、Cs2TiBr6和P3HT等材料,研究了HTL对电池光伏参数的影响。随后,对两种活性层的厚度和掺杂密度进行了优化。并对ETL和HTL的厚度和掺杂密度进行了优化。最后,考察了不同材料对电池性能的影响。该电池的性能非常优异,其中ZnSe ETL、MoO3 HTL(厚度为100 nm、掺杂密度为1021 cm-3、MASnBr3厚度为1000 nm、Cs2TiBr6厚度为400 nm)的开路电压Voc = 1.22 V、Jsc = 33,76 mA cm-2、FF = 89.40%、PCEs = 36.81%。
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引用次数: 0
Topological study of superprismane based on algebraic polynomial 基于代数多项式的超棱镜拓扑研究
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-10-09 DOI: 10.1007/s12034-025-03474-7
Sivakumar Balasubramanian, Rajkumar Veerappan, Muhammad Kamran Siddiqui, Nur Idayu Alimon

Superprismane is a porous, three-dimensional carbon allotrope that combines super-hardness, ductility and low effective-mass charge carriers attributes that make it promising for blue-to-UV optoelectronics and high performance structural applications. In this work, we employ the M-polynomial framework to extract complete closed-form expressions for seven classical Zagreb-type topological indices and their seven multiplicative counterparts for an arbitrary (ptimes k) superprismane lattice. Three-dimensional index surfaces are visualized and benchmarked against two canonical carbon networks ({6.8}^{2};text{D}) and graphite. Using least-squares regression, we demonstrate that the multiplicative inverse-sum index achieves a perfect correlation ((r=1.00)) with shear modulus and an almost perfect correlation ((r=0.99)) with Young’s modulus, outperforming all other descriptors. These results show that M-polynomial-derived indices provide a rapid, inexpensive alternative to density-functional calculations for predicting bulk mechanical properties, enabling high-throughput computational screening of novel carbon materials. The study closes a gap in the literature by delivering the first comprehensive suite of additive and multiplicative indices for a three-dimensional porous carbon network and establishes a foundation for data-driven design of advanced allotropes.

超棱镜是一种多孔的三维碳同素异体,结合了超硬度、延展性和低有效质量载流子属性,使其在蓝-紫外光电子学和高性能结构应用中具有前景。在这项工作中,我们使用m -多项式框架提取了任意(ptimes k)上棱镜格的7个经典zagreb型拓扑指标及其7个乘法对偶的完全闭形式表达式。三维索引表面是可视化的,并对两个典型的碳网络({6.8}^{2};text{D})和石墨进行基准测试。使用最小二乘回归,我们证明乘法逆和指数与剪切模量实现了完美的相关性((r=1.00)),与杨氏模量实现了几乎完美的相关性((r=0.99)),优于所有其他描述符。这些结果表明,m -多项式衍生指数为预测体力学性能提供了一种快速、廉价的替代密度泛函计算方法,从而实现了新型碳材料的高通量计算筛选。该研究填补了文献空白,为三维多孔碳网络提供了第一套全面的可加性和乘法指数,并为数据驱动的先进同素异形体设计奠定了基础。
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引用次数: 0
期刊
Bulletin of Materials Science
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