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Exploring the electronic structure, mechanical, optical, and thermoelectric performance of A₂LaAuCl₆ (A = K, Rb, Cs) via FP-LAPW + lo calculations 通过FP-LAPW + lo计算,探讨了A₂LaAuCl₆(A = K, Rb, Cs)的电子结构、机械、光学和热电性能
IF 1.5 4区 工程技术 Q3 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2025-07-04 DOI: 10.1007/s13404-025-00364-y
Nabeel Israr, Shamim Khan, Muhammad Awais Jehangir, Aboud Ahmed Awadh Bahajjaj, G. Murtaza, Muhammad Saeed

Utilizing the full potential linearized augmented plane wave and local orbitals (FP-LAPW + lo), the structure, electronics, optical, elastic as well as transport characteristics of A2LaAuCl6 (A = K, Rb or Cs) were computed by using density functional theory (DFT). The electronic band structure of the Halide double perovskites (HDPs) A2LaAuCl6 (A = K, Rb, or Cs) suggested the presence of indirect and wide band gaps in these compounds. The energy band gaps of such material decreased by replacing the cations from K to Rb to Cs (3.046 eV, 3.019 eV, and 2.912 eV). Strong p-d hybridization is observed in the compounds. Due to its wide bandgap nature, the compounds reveal prominent optical structures in the UV energy range. A2LaAuCl6 (A = K/Rb/Cs) compounds have an elastically anisotropic nature, as indicated by their estimated shear anisotropy values of 0.26, 0.61, and 0.31, correspondingly. The compounds appear to be inherently ductile based on their estimated Poisson ratios of 0.37, 0.32, and 0.37. P-type conduction is shown by the Seebeck coefficient values for A2LaAuCl6 (A = K/Rb/Cs), the estimated Seebeck coefficient at 800 K, which are 148 µV/K, 152 µV/K, and 141 µV/K, correspondingly. ZT values for such A2LaAuCl6 (A = K/Rb/Cs) compounds are (0.53, 0.54, and 0.47) at the 800 K temperature. The results of the computations serve as the basis for providing new data on A2LaAuCl6 (A = K/Rb/Cs) and have practical relevance for high-frequency devices.

利用全势线性化增广平面波和局部轨道(FP-LAPW + lo),利用密度泛函理论(DFT)计算了A2LaAuCl6 (A = K, Rb或Cs)的结构、电子、光学、弹性和输运特性。卤化物双钙钛矿(hdp) A2LaAuCl6 (A = K, Rb或Cs)的电子能带结构表明这些化合物存在间接和宽的能带隙。将K、Rb和Cs阳离子(3.046 eV、3.019 eV和2.912 eV)替换后,材料的能带隙减小。在化合物中观察到强烈的p-d杂化。由于其宽带隙性质,化合物在紫外能量范围内显示出突出的光学结构。A2LaAuCl6 (A = K/Rb/Cs)化合物具有弹性各向异性,其剪切各向异性估计值分别为0.26、0.61和0.31。根据估计的泊松比分别为0.37、0.32和0.37,这些化合物似乎具有固有的延展性。p型导电由A2LaAuCl6 (A = K/Rb/Cs)的塞贝克系数值和800 K时的估计塞贝克系数分别为148µV/K、152µV/K和141µV/K表示。在800 K温度下,A2LaAuCl6 (A = K/Rb/Cs)化合物的ZT值分别为0.53、0.54和0.47。计算结果为提供A2LaAuCl6 (A = K/Rb/Cs)的新数据提供了基础,对高频器件具有实际意义。
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引用次数: 0
Integrated synthesis and characterization of quercetin-functionalized silver and gold nanoparticles: exploring antioxidant, antibacterial, and anticancer properties through in silico and in vitro studies 槲皮素功能化银和金纳米粒子的综合合成和表征:通过硅和体外研究探索抗氧化、抗菌和抗癌特性
IF 1.5 4区 工程技术 Q3 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2025-06-28 DOI: 10.1007/s13404-025-00366-w
Parvindar M. Sah, Harshala S. Naik, Palak Kalra, Rajesh W. Raut, Jaya Lakkakula, Sagar Barage, Imran Uddin

Conventional cancer therapies face high costs and adverse effects, driving interest in natural compounds like quercetin for their therapeutic potential. However, quercetin’s poor solubility limits its effectiveness, necessitating innovative delivery methods. This study introduces a one-pot synthesis technique for quercetin-functionalized silver (Q-AgNPs) and quercetin-functionalised gold nanoparticles (Q-AuNPs), using quercetin (Q) exhibits bifunctional capabilities, operating as a potent electron donor and an effective stabilizing agent. Characterization using UV–visible spectroscopy, X-ray diffraction (XRD), FTIR spectroscopy, nanoparticle tracking analysis (NTA), and high-resolution TEM (FEG-TEM) confirms the successful creation of highly crystalline, uniform Au and Ag nanoparticles averaging 28 nm and 32 nm in diameter. Quercetin-functionalized nanoparticles show superior antioxidant, antibacterial, and anticancer properties compared to quercetin. Quercetin silver nanoparticles demonstrate significant activity against human cervical (SiHa) and colon (HT-29) cancer cell lines and effective antimicrobial activity. At low concentrations (80 µg/mL), these nanoparticles achieve a 50% reduction in cell growth. Moreover, Q-AgNPs exhibit better antioxidant activity than quercetin and (Q-AuNPs). This synthesis method offers a cost-effective, environmentally sustainable alternative, positioning quercetin-functionalized metal nanoparticles as a promising avenue for further cancer research and therapeutic development.

传统的癌症疗法面临着高昂的成本和副作用,这促使人们对槲皮素等天然化合物的治疗潜力产生了兴趣。然而,槲皮素的溶解度差限制了其有效性,需要创新的给药方法。本研究介绍了一种一锅合成槲皮素功能化银纳米粒子(Q- agnps)和槲皮素功能化金纳米粒子(Q- aunps)的技术,槲皮素(Q)具有双重功能,可以作为有效的电子供体和稳定剂。利用紫外可见光谱、x射线衍射(XRD)、红外光谱(FTIR)、纳米颗粒跟踪分析(NTA)和高分辨率透射电镜(fg -TEM)进行表征,证实了高结晶、均匀的Au和Ag纳米颗粒的成功制备,平均直径为28 nm和32 nm。与槲皮素相比,槲皮素功能化纳米颗粒具有优越的抗氧化、抗菌和抗癌特性。槲皮素银纳米颗粒对人宫颈癌(SiHa)和结肠癌(HT-29)细胞系具有显著活性,并具有有效的抗菌活性。在低浓度(80µg/mL)下,这些纳米颗粒使细胞生长减少50%。此外,Q-AgNPs表现出比槲皮素和(Q-AuNPs)更好的抗氧化活性。这种合成方法提供了一种成本效益高、环境可持续的替代方法,将槲皮素功能化的金属纳米颗粒定位为进一步癌症研究和治疗开发的有前途的途径。
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引用次数: 0
Numerical investigation of gold melting in an induction crucible furnace: a parametric study of electromagnetic and thermal characteristics using finite volume method 感应坩埚炉中金熔炼的数值研究:用有限体积法对电磁和热特性的参数化研究
IF 1.5 4区 工程技术 Q3 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2025-05-30 DOI: 10.1007/s13404-025-00365-x
Zine Rezgui, Ammar Tibouche, Nabil Ikhlef

Our investigation explores the complex interplay between electromagnetic field and heat transfer during the fusion process of pure gold within an induction crucible furnace through a 2D-axisymmetric model. By constructing this model, we analyze the critical warm-up phase-a period marked by substantial power requirements and extended duration. This research seeks to illuminate how various geometrical and physical parameters influence the distribution of physical fields throughout the transient heating interval. Of particular interest is the path to achieving optimal melting conditions, given the intricate coupling between electromagnetic and thermal phenomena, both of which exhibit significant nonlinear characteristics. To address these challenges, we developed a computational framework based on finite volume discretization to numerically solve the governing equations of electromagnetic and heat conduction.

本文通过二维轴对称模型研究了在感应坩埚炉内熔炼纯金过程中电磁场与传热之间的复杂相互作用。通过构建该模型,我们分析了临界预热阶段-一个以大量功率需求和持续时间延长为特征的阶段。本研究旨在阐明各种几何和物理参数如何影响整个瞬态加热间隔的物理场分布。特别感兴趣的是实现最佳熔化条件的路径,考虑到电磁和热现象之间复杂的耦合,两者都表现出显著的非线性特征。为了解决这些挑战,我们开发了一个基于有限体积离散的计算框架,以数值解决电磁和热传导的控制方程。
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引用次数: 0
Nanosecond-pulsed laser ablation synthesis of gold nanoparticles in DDDW, NaOH, and DMEM liquid media: unveiling of microstructural morphological, chemical, optical, and structural characterizations and cytotoxic evaluation of enhanced anticancer efficacy 在DDDW, NaOH和DMEM液体介质中纳秒脉冲激光烧蚀合成金纳米颗粒:揭示微结构形态学,化学,光学和结构表征以及增强抗癌功效的细胞毒性评估
IF 2.1 4区 工程技术 Q3 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2025-05-05 DOI: 10.1007/s13404-025-00363-z
Entidhar Jasim Khamees, Elaf Yousif Rashid, Zainab Hayder Jabber Al-Kufaishi, Kahtan A. Mohammed, Rajaa Ali Mohesiseen Al-Taee, Shubham Sharma, Teku Kalyani, Manish Sharma, Ankur Kulshreshta, Abhinav Kumar, Krishnaraj Ramaswamy

Synthesis of gold nanoparticles (AuNPs) in the presence of three different liquid mediums was carried out using ns-pulsed laser ablation in liquid: DDDW, NaOH, and DMEM. X-ray diffraction (XRD), atomic force microscopy (AFM), transmission electron microscopic investigations (TEM), Fourier transform infrared (FTIR), and UV–visible spectroscopy were some of the techniques that were utilized in order to describe the structural, chemical, morphological, topological, and optical features of as-produced nanomaterials. The characterization studies provided evidence that the successful synthesis route was appropriate. It has been demonstrated via the utilization of cytotoxicity tests that gold nanoparticles have the capacity to not only eradicate cancer cells but also stop their reproduction. This ability was demonstrated by gold nanoparticles. The Au nanoparticles showed an extraordinarily deadly efficacy against cancer cells as compared to cancer cells that had not been treated with the chemical. This was accomplished by preventing the growth and reproduction of cancer cells.

在三种不同液体介质DDDW、NaOH和DMEM的存在下,利用ns脉冲激光烧蚀制备了金纳米颗粒(AuNPs)。x射线衍射(XRD)、原子力显微镜(AFM)、透射电子显微镜(TEM)、傅里叶变换红外(FTIR)和紫外可见光谱是用来描述纳米材料的结构、化学、形态、拓扑和光学特征的一些技术。表征研究证明了成功的合成路线是合适的。利用细胞毒性试验证明,金纳米颗粒不仅具有消灭癌细胞的能力,而且还能阻止癌细胞的繁殖。金纳米颗粒证明了这种能力。与没有使用这种化学物质的癌细胞相比,金纳米颗粒对癌细胞表现出了非同寻常的致命功效。这是通过阻止癌细胞的生长和繁殖来实现的。
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引用次数: 0
Digital Goldsmith: evaluating the traditional methods and exploring the potential of binder jetting 3D process for the Indian gold jewellery industry 数字金匠:评估传统方法和探索粘合剂喷射3D工艺在印度黄金首饰行业的潜力
IF 2.1 4区 工程技术 Q3 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2025-05-03 DOI: 10.1007/s13404-025-00361-1
Hansal Kachhara, Neelanchali Asija Bhalla

The Indian gold jewellery industry boasts a rich identity of the nation’s cultural, traditional, and economic heritage. Currently, the industry is facing several challenges like the high gold prices and limited arability of design flexibility manufactured using the traditional jewellery manufacturing process. In this paper, several gold jewellery manufacturing processes have been discussed such a traditional manufacturing process and lost wax casting process highlighting their limitations in terms of material waste and design constraints. The paper compares this process and proposes an idea to implement binder jet 3D printing as a disruptive innovation to revolutionize the industry. The concept of binder jet 3D printing technology was introduced explaining its core principles and emphasizing its advantages for jewellery production. The study also examines customer preferences and contemporary design trends in the context of the Indian gold jewellery sector, which would be helpful to determine that there are potential uses for binder jet 3D printing to meet the needs of current design and mass customization trends. In this paper, a model for combining traditional Indian goldsmithing methods with binder jet 3D printing is proposed. This article provided an initial plan to introduce this process in the Indian market and prepare the path for a “Digital Goldsmith” era in the Indian jewellery sector by opening doors for future research in domains, like developing eco-friendly binders and optimizing printing settings for Indian gold alloys. It imagines a world in which this thriving industry will flourish due to sustainability, innovation, and the blending of old-world artisanry with innovative technology.

印度黄金珠宝行业拥有丰富的民族文化,传统和经济遗产的身份。目前,该行业正面临着一些挑战,如高金价和使用传统珠宝制造工艺制造的设计灵活性有限。本文讨论了几种金饰制造工艺,如传统制造工艺和失蜡铸造工艺,突出了它们在材料浪费和设计约束方面的局限性。本文对这两种工艺进行了比较,并提出了一种将粘合剂喷射3D打印作为一种颠覆性创新来实现行业革命的想法。介绍了粘合剂喷射3D打印技术的概念,阐述了其核心原理,并强调了其在珠宝生产中的优势。该研究还考察了印度黄金珠宝行业背景下的客户偏好和当代设计趋势,这将有助于确定粘合剂喷射3D打印的潜在用途,以满足当前设计和大规模定制趋势的需求。本文提出了一种将传统的印度金工艺与粘合剂喷射3D打印相结合的模型。本文提供了将这一流程引入印度市场的初步计划,并为印度珠宝行业的“数字金匠”时代铺平了道路,为未来的研究打开了大门,如开发环保粘合剂和优化印度金合金的印刷设置。它想象了这样一个世界:由于可持续发展、创新以及旧世界工艺与创新技术的融合,这个蓬勃发展的行业将蓬勃发展。
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引用次数: 0
Effect of polymeric additives on gold nanoparticles for colorimetric detection of hepatitis C virus 聚合物添加剂对金纳米颗粒比色检测丙型肝炎病毒的影响
IF 2.1 4区 工程技术 Q3 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2025-04-23 DOI: 10.1007/s13404-025-00362-0
Debarun Paul, Ramakrishnan Ganesan, Jayati Ray Dutta

Gold nanoparticle-based colorimetric detection of Hepatitis C virus (HCV) holds significant promise as a potential gold standard assay for early diagnosis and prognosis. Despite notable advancements in this field, a critical limitation persists in stabilizing gold nanoparticles (Au NPs) for extended periods, hindering their application in point-of-care devices. While polymeric capping has been frequently employed to enhance Au NP stability, its impact on the performance of colorimetric detection assays remains underexplored. In this study, we have analyzed the effect of polymeric stabilizing agents, such as polyvinyl alcohol (PVA) and polyethylene glycol (PEG) on the colorimetric detection of HCV. Additionally, we have evaluated the feasibility of using commercially available Au NPs for the assay. The findings revealed that PVA and PEG significantly improve molecular stability and shelf life of Au NPs. However, the interaction between synthetic oligomers and Au NP surfaces, influenced by the polymeric chelators, altered the biochemical properties, leading to variations in the assay’s ability to distinguish between positive and negative HCV samples. This preliminary investigation highlights the dual impact of polymeric chelators in enhancing Au NP stability and influencing assay performance. Future optimization is required to fully leverage their potential in meeting the standards for reliable colorimetric detection.

基于金纳米粒子的丙型肝炎病毒(HCV)比色检测作为一种潜在的金标准检测方法,在早期诊断和预后方面前景广阔。尽管在这一领域取得了显著进展,但在长时间稳定金纳米粒子(Au NPs)方面仍然存在严重的局限性,阻碍了它们在护理点设备中的应用。虽然人们经常使用聚合物封盖来增强金纳米粒子的稳定性,但其对比色检测分析性能的影响仍未得到充分探索。在本研究中,我们分析了聚乙烯醇(PVA)和聚乙二醇(PEG)等聚合物稳定剂对 HCV 比色检测的影响。此外,我们还评估了使用市售 Au NPs 进行检测的可行性。研究结果表明,PVA 和 PEG 能显著提高 Au NPs 的分子稳定性和保存期限。然而,受聚合物螯合剂的影响,合成低聚物与金负极表面之间的相互作用改变了生化特性,导致该检测方法区分阳性和阴性 HCV 样品的能力发生变化。这项初步调查强调了聚合物螯合剂在增强金负极蛋白稳定性和影响检测性能方面的双重影响。未来还需要对其进行优化,以充分发挥其潜力,达到可靠的比色检测标准。
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引用次数: 0
Surface state and colorimetry—is it possible to assay gold with a smartphone? 表面状态和比色法——有可能用智能手机测定黄金吗?
IF 2.1 4区 工程技术 Q3 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2025-04-01 DOI: 10.1007/s13404-025-00360-2
Arnaud Manas

Identifying ternary gold alloys by their mere colors appears to be problematic. Surface state induces multiple reflections and creates mixtures of structural colors. Two models stochastic backward raytracing (SBR) and finite asymmetrical dihedral facets (FADF) are explored to compute the color of a given surface state. Assaying gold by its color without a touchstone seems hopeless but using colorimetric microscopy and variable magnification could be a way forward.

仅凭颜色来鉴别三元金合金似乎是有问题的。表面状态诱导多重反射并产生结构颜色的混合。探讨了随机反向光线追踪(SBR)和有限不对称二面体(FADF)两种模型来计算给定表面状态的颜色。在没有试金石的情况下通过颜色来分析黄金似乎是没有希望的,但使用比色显微镜和可变放大率可能是一个前进的方向。
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引用次数: 0
Gold-catalyzed selective modification of peptides: synthesis of cyclic and acyclic peptide derivatives 金催化多肽的选择性修饰:环和无环肽衍生物的合成
IF 2.1 4区 工程技术 Q3 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2025-03-20 DOI: 10.1007/s13404-025-00359-9
Guozhi Zhao, Chengjie Guo, Dongping Wang, Zhenhua Jia, Teck-Peng Loh

Peptide modification enhances the physicochemical properties of peptides by introducing specific chemical groups or structural adjustments, but achieving site-selective modification remains a significant challenge. Recently, the selective functionalization of peptides, particularly through metal catalysis, has attracted growing attention. Gold catalysts, in particular, have emerged as a powerful tool due to their high catalytic efficiency, exceptional stability, and biocompatibility. Gold-catalyzed peptide modifications can improve target specificity, modulate protein–protein interactions, and enable precise control over functional group incorporation. This review focuses on the latest advancements in gold-catalyzed site-selective functionalization of peptides, by providing a detailed overview of these developments, we aim to increase understanding in the field and encourage further exploration of gold-mediated peptide modifications.

肽修饰通过引入特定的化学基团或结构调整来增强肽的物理化学性质,但实现位点选择性修饰仍然是一个重大挑战。近年来,肽的选择性功能化,特别是通过金属催化的选择性功能化引起了越来越多的关注。特别是金催化剂,由于其高催化效率、优异的稳定性和生物相容性而成为一种强大的工具。金催化的肽修饰可以提高靶特异性,调节蛋白质之间的相互作用,并能够精确控制功能基团的结合。本文综述了金催化多肽位点选择性功能化的最新进展,通过对这些进展的详细概述,旨在增加对该领域的理解,并鼓励对金介导的肽修饰的进一步探索。
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引用次数: 0
Production of chloroauric acid from electronic waste in salt solution by AC electrolysis 交流电解盐溶液中电子废弃物生产氯金酸的研究
IF 2.1 4区 工程技术 Q3 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2025-03-14 DOI: 10.1007/s13404-025-00358-w
Miku Yoshizawa, Chihiro Suda, Yuika Mori, Masaki Ueda, Kei Aoshika, Kei Oya, Tomohide Takami

Extraction of gold from electronic waste was commonly conducted using aqua regia. Here, we have shown a method to produce chloroauric acid in a salt solution by bipolar AC electrolysis. The developed bipolar AC electrolysis method provides an environment-friendly process to extract gold from electronic waste containing gold without using any strong acids such as aqua regia. 

从电子垃圾中提取黄金通常使用王水。在这里,我们展示了一种在盐溶液中用双极交流电解生产氯金酸的方法。该方法是不使用王水等强酸,从含金的电子垃圾中提取金的环境友好型方法。
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引用次数: 0
An updated review on the potential of gold nanoparticles for cancer treatment and detection 关于金纳米粒子治疗和检测癌症潜力的最新综述
IF 2.1 4区 工程技术 Q3 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2025-03-03 DOI: 10.1007/s13404-025-00357-x
Shivanshu Choudhary, Simran Deep Kaur, Himanshu Gandhi, Deepak B. Pemmaraju, Deepak N. Kapoor

Cancer is a significant global health issue that requires innovative methods for diagnosis and treatment. Gold nanoparticles (AuNPs) are becoming more popular due to their unique physical and chemical properties, having ability to interact with biological systems without causing harm, and their ease of modification. This paper examines the potential of AuNPs to transform cancer theranostic via the integration of diagnostics and treatment. We explore the use of AuNPs in cancer imaging, specifically examining their ability to enhance contrast in several imaging techniques, enabling the early and accurate detection of tumors. In addition, we discuss the use of AuNP-mediated photothermal therapy (PTT), where AuNPs convert light into heat to selectively destroy cancer cells. In addition, we are exploring the capacity of AuNPs to serve as carriers for drug delivery, enabling the specific delivery of chemotherapeutic agents to tumor sites while reducing the overall negative effects on the body. One of the key advantages of AuNPs emphasized in this review is their ability to integrate therapeutic and imaging characteristics. We analyze the current challenges and propose strategies to improve the delivery and design of AuNPs for more effective cancer theranostic. AuNPs show great potential for personalized and effective cancer treatment since they may connect diagnosis and therapy.

癌症是一个重大的全球健康问题,需要创新的诊断和治疗方法。金纳米颗粒(AuNPs)由于其独特的物理和化学性质,能够与生物系统相互作用而不造成伤害,并且易于修饰而变得越来越受欢迎。本文探讨了AuNPs通过整合诊断和治疗来改变癌症治疗的潜力。我们探讨了aunp在癌症成像中的应用,特别是研究了它们在几种成像技术中增强对比度的能力,从而能够早期准确地检测肿瘤。此外,我们讨论了aunp介导的光热疗法(PTT)的使用,其中aunp将光转化为热以选择性地破坏癌细胞。此外,我们正在探索aunp作为药物递送载体的能力,使化疗药物能够特异性递送到肿瘤部位,同时减少对身体的总体负面影响。本综述强调的aunp的主要优势之一是其整合治疗和影像学特征的能力。我们分析了当前的挑战,并提出了改进aunp的递送和设计的策略,以获得更有效的癌症治疗。aunp显示出个性化和有效的癌症治疗的巨大潜力,因为它们可以连接诊断和治疗。
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引用次数: 0
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