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A biocompatible GO–HAp–ZrO2–Fc composite bone pin material prototype with enhanced mechanical, tribological and biological performance: a promising candidate for advanced orthopedic implants 具有增强机械、摩擦学和生物学性能的生物相容性GO-HAp-ZrO2-Fc复合骨钉材料原型:先进骨科植入物的有前途的候选材料
IF 2.5 4区 化学
Chemical Papers Pub Date : 2026-07-16 DOI: 10.1007/s11696-026-05027-6
Santosh R. Patil, Mahesh J. Thorat, Rajanikant M. Kurane, Rahul M. Mane
{"title":"A biocompatible GO–HAp–ZrO2–Fc composite bone pin material prototype with enhanced mechanical, tribological and biological performance: a promising candidate for advanced orthopedic implants","authors":"Santosh R. Patil,&nbsp;Mahesh J. Thorat,&nbsp;Rajanikant M. Kurane,&nbsp;Rahul M. Mane","doi":"10.1007/s11696-026-05027-6","DOIUrl":"10.1007/s11696-026-05027-6","url":null,"abstract":"<p>Bone fixation and replacement materials require a balanced combination of biocompatibility, mechanical reliability, wear resistance, and interfacial stability. In this study, a quaternary graphene oxide–hydroxyapatite–zirconia–ferrocene (GO–HAp–ZrO<sub>2</sub>–Fc) composite was developed as a bone pin material prototype using a controlled precipitation route followed by powder metallurgy processing. The composite was compacted at 400 MPa and sintered at <span>(800^{circ }hbox {C})</span> to improve densification and structural integrity. Structural and physicochemical analyses using HRTEM, SAED, XRD, FTIR, Raman spectroscopy, EDX, TGA–DSC, and BET confirmed the successful integration of GO, HAp, ZrO<sub>2</sub>, and Fc into a stable multiphase nanocomposite with mesoporous surface characteristics and good thermal stability. Biological evaluation showed low cytotoxicity, with 91.13% cell viability at <span>(25,upmu )</span>g/mL in short-term MTT testing and 94.74% viability at <span>(20,upmu )</span>g/mL after extended cytocompatibility assessment. The composite also exhibited antibacterial activity against <i>Escherichia coli</i> and maintained cellular redox balance without inducing intracellular ROS generation in L929 fibroblast cells. Mechanical testing demonstrated a Micro-Vickers hardness of 530 HV, compressive strength of 81.2 MPa, and direct tensile strength of 92 MPa. In addition, Brazilian diametrical compression testing showed direction-dependent tensile strengths of approximately 112 MPa, 74 MPa, and 42 MPa in the longitudinal, circumferential, and radial directions, respectively, indicating bone-relevant anisotropic mechanical behavior. Tribological testing showed a low coefficient of friction in the range of 0.0738–0.102 under applied loads of 0–2 kg and sliding speeds of 50–150 rpm. Overall, the GO–HAp–ZrO<sub>2</sub>–Fc composite demonstrates a promising combination of structural stability, biological safety, mechanical compatibility, and wear resistance for further evaluation as a load-sharing bone pin material prototype, although osteoblast-specific, degradation, fatigue, and in vivo studies are required before clinical translation.</p>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 9","pages":"10579 - 10600"},"PeriodicalIF":2.5,"publicationDate":"2026-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148871591","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural integrity for bulk hazardous chemical shipments 散装危险化学品运输的结构完整性
IF 2.5 4区 化学
Chemical Papers Pub Date : 2026-07-09 DOI: 10.1007/s11696-026-05033-8
Rino Jacob
{"title":"Structural integrity for bulk hazardous chemical shipments","authors":"Rino Jacob","doi":"10.1007/s11696-026-05033-8","DOIUrl":"10.1007/s11696-026-05033-8","url":null,"abstract":"<div><p>Packaging and transportation of hazardous chemical materials require a certain number of tests to be done. Intermediate Bulk Containers are widely used for packaging and shipping bulk materials. Dry refined hazardous materials are packaged inside Flexible Intermediate containers or FIBC super-sacks, which are widely used in the chemical industry for bulk handling of powders, granules, and specialty materials. These materials require packaging solutions which guarantee containment, integrity, electrostatic safety, and compliance with DOT hazardous material regulations. This paper explores progress in FIBC super-sack designs and specifications, including different fabric thicknesses, various liner materials, and UN-certified configurations for sensitive chemical compounds. A comparative examination of two specifications will help us determine potential cost savings. The project proposal is to develop the best packaging solution for hazardous chemicals. This paper studies the regulatory requirements and technical standards for UN-rated Flexible Intermediate Bulk Containers (FIBCs), commonly known as super sacks, used to transport hazardous chemicals in Packing Groups II and III. It provides an overview of classification systems, performance criteria, and compliance obligations under international and U.S. regulations (International Air Transport Association 2023; International Maritime Organization 2023). Flexible Intermediate Bulk Containers (FIBCs), commonly referred to as super sacks, are widely used for the bulk handling and transport of dry hazardous materials in the chemical industry. For substances classified under U.S. DOT regulations as Packing Group III (Class 9), UN packaging certification is required prior to shipment. This study evaluated two FIBC configurations of 190 GSM and 230 GSM woven polypropylene body fabric to determine whether the lower-specification bag meets UN certification requirements under 49 CFR Part 178, Subpart O, and whether it represents a viable cost-reducing alternative. Both configurations were U-shaped, 4-panel bags with a duffel-top inlet, a 3 mil polypropylene liner, and a safe working load of 2,500 lbs. Both the 190 GSM and 230 GSM FIBCs passed all six required PG III tests: Top Lift (178.812), Drop (178.810), Stacking (178.815), Topple (178.816), Righting (178.817), and Tear (178.818) (Pipeline and Hazardous 2022, 2025). No performance differences were observed between the two setups throughout any test. These data show that the 190 GSM bag is a suitable alternative to the 230 GSM bag for packaging hazardous chemical shipments in bulk under the tested conditions, with potential procurement cost savings for high-volume orders. Limitations encompass the single-material scope of testing and the absence of long-term storage or cyclic load assessments.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 9","pages":"10635 - 10645"},"PeriodicalIF":2.5,"publicationDate":"2026-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148871763","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Discovery of potent VEGFR2 inhibitors as anticancer target, using pharmacophore based virtual screening, molecular docking and molecular dynamics simulation 利用基于药效团的虚拟筛选、分子对接和分子动力学模拟,发现有效的VEGFR2抑制剂作为抗癌靶点
IF 2.5 4区 化学
Chemical Papers Pub Date : 2026-06-16 DOI: 10.1007/s11696-026-05026-7
Ouafa Meziani, Fouad Ferkous, Samira Ait Kaki, Khairedine Kraim, Youcef Saihi, Magdy M. D. Mohammed, Amany M. A. Osman
{"title":"Discovery of potent VEGFR2 inhibitors as anticancer target, using pharmacophore based virtual screening, molecular docking and molecular dynamics simulation","authors":"Ouafa Meziani,&nbsp;Fouad Ferkous,&nbsp;Samira Ait Kaki,&nbsp;Khairedine Kraim,&nbsp;Youcef Saihi,&nbsp;Magdy M. D. Mohammed,&nbsp;Amany M. A. Osman","doi":"10.1007/s11696-026-05026-7","DOIUrl":"10.1007/s11696-026-05026-7","url":null,"abstract":"<div><p>Vascular Endothelial Growth Factor Receptor 2 (VEGFR2) tyrosine kinase plays a pivotal role in angiogenesis, a biological process essential for tumor growth and metastasis. As a central mediator of endothelial cell proliferation, migration, and survival, VEGFR2 is considered a major therapeutic target in anticancer drug development. The aim of this study was to employ a comprehensive in silico approach to identify novel VEGFR2 inhibitors with the potential to improve current anticancer strategies. This study led to the generation of 470 pharmacophore models based on a curated dataset of known VEGFR2 inhibitors. To identify the most predictive model, a Quantitative Structure–Activity Relationship (QSAR) analysis was subsequently conducted, leading to the selection of an optimal pharmacophore. Subsequently, a virtual screening workflow was applied to two distinct chemical libraries, a library of cabozantinib analogues and a library of natural compounds. This integrated approach, combining pharmacophore mapping, QSAR modeling, and molecular docking (PDB ID: 3WZD), followed by Absorption, Distribution, Metabolism, Excretion, and Toxicity profiling, resulted in the identification of two promising hits. Notably, the first hit represents a structurally novel candidate, while the second hit was identified as a structural analogue of Cabozantinib.The identification of this analogue through our workflow further supports the reliability and internal consistency of the screening strategy. Both compounds displayed favorable binding affinities and interaction profiles compared to Sorafenib used as the reference inhibitor. Finally, 100 ns molecular dynamics simulation validated the stable interactions of these hits within the VEGFR2 active site, reinforcing their potential as lead compounds for further development in cancer treatment.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><img></picture></div></div></figure></div></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 9","pages":"10561 - 10578"},"PeriodicalIF":2.5,"publicationDate":"2026-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148871743","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Incense soot derived carbon nanoparticles for latent fingerprint development: detection and characterization via field emission-scanning electron microscopy, FTIR transmittance and Raman scattering 熏烟衍生的碳纳米颗粒用于潜在指纹显影:通过场发射扫描电子显微镜,FTIR透射率和拉曼散射检测和表征
IF 2.5 4区 化学
Chemical Papers Pub Date : 2026-06-12 DOI: 10.1007/s11696-026-05018-7
Bhawna Sharma, Pawan Mandal, Ruchi Sharma, Purnima Chauhan, Debasis Bora, Nivedita Singh, Manish Ramesh Bhise, Amit Kumar Behera, Syed Ahmar Ali Hashmi
{"title":"Incense soot derived carbon nanoparticles for latent fingerprint development: detection and characterization via field emission-scanning electron microscopy, FTIR transmittance and Raman scattering","authors":"Bhawna Sharma,&nbsp;Pawan Mandal,&nbsp;Ruchi Sharma,&nbsp;Purnima Chauhan,&nbsp;Debasis Bora,&nbsp;Nivedita Singh,&nbsp;Manish Ramesh Bhise,&nbsp;Amit Kumar Behera,&nbsp;Syed Ahmar Ali Hashmi","doi":"10.1007/s11696-026-05018-7","DOIUrl":"10.1007/s11696-026-05018-7","url":null,"abstract":"<div><p>For decades, latent fingerprints have been visualized using diverse physical and chemical techniques. In the past two decades, nanoparticle-based developers have gained prominence. This study highlights carbon nanoparticles from incense (dhoop) soot as an accessible developer for latent prints. Natural latent marks were deposited on porous (e.g., paper, cardboard, ceramic) and non-porous substrates (e.g., glass, steel, aluminum foil, plastic cover, compact disc). Soot generated by igniting incense was applied to the prints, producing clear, high-contrast ridge detail across most tested surfaces. Detection and characterization employed Field Emission–Scanning Electron Microscopy (FE-SEM), Fourier Transform Infrared (FTIR) spectroscopy, and Raman spectroscopy. FE-SEM at 10.00 kV revealed spherical nanoparticles of ~ 50–100 nm. FTIR showed a C–H stretch near 2927 cm<sup>−1</sup>, O–H around 3436 cm<sup>−1</sup>, and a weak C=C band at ~ 1630 cm<sup>−1</sup>. Raman spectra of developed fingermarks exhibited peaks at ~ 1063.28, 1339.45, and 1586.64 cm<sup>−1</sup>; the incense sample showed peaks at ~ 1077.74, 13 33.62, 1344.41, 1582.63, and 1588.04 cm<sup>−1</sup>. These signatures confirm shared carbonaceous functionality, including C–C bonding, and provide molecular-level chemical information. The methodology used is novel and has proved to be effective over other existing methods. The sensitivity and quality of widely available reasonably priced powder may be lacking, which has fueled research into substitutes like nanomaterial powders. Overall, incense-soot nanoparticles offer a low-cost, practical, and effective approach to latent fingerprint development, reinforcing the growing role of nanotechnology in forensic science.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 9","pages":"10459 - 10470"},"PeriodicalIF":2.5,"publicationDate":"2026-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148871527","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Correction: Removal of residual antibiotics from aquaculture wastewater using ozonation and sonochemical treatment processes: a comprehensive review 更正:利用臭氧化和声化学处理工艺去除水产养殖废水中的残留抗生素:全面回顾
IF 2.5 4区 化学
Chemical Papers Pub Date : 2026-06-11 DOI: 10.1007/s11696-026-05072-1
Collin G. Joseph, S. M. Anisuzzaman, Nurul Najiha Datu Masjidin, Adiba Sabiha Moktar, Wahyudi Nasir, Muhammad Ikram Nabeel, Norini Tahir, Abdullah Bade
{"title":"Correction: Removal of residual antibiotics from aquaculture wastewater using ozonation and sonochemical treatment processes: a comprehensive review","authors":"Collin G. Joseph,&nbsp;S. M. Anisuzzaman,&nbsp;Nurul Najiha Datu Masjidin,&nbsp;Adiba Sabiha Moktar,&nbsp;Wahyudi Nasir,&nbsp;Muhammad Ikram Nabeel,&nbsp;Norini Tahir,&nbsp;Abdullah Bade","doi":"10.1007/s11696-026-05072-1","DOIUrl":"10.1007/s11696-026-05072-1","url":null,"abstract":"","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 7","pages":"7331 - 7331"},"PeriodicalIF":2.5,"publicationDate":"2026-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11696-026-05072-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148553032","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Composite of a perovskite oxide (LaCoO3) with polyaniline: a novel electrode material for OER 钙钛矿氧化物(LaCoO3)与聚苯胺的复合材料:一种新型OER电极材料
IF 2.5 4区 化学
Chemical Papers Pub Date : 2026-06-10 DOI: 10.1007/s11696-026-05028-5
Lamia Abu El Maati, Muneerah Alomar, Al-Juri T. Al-Dows, Eman Alzahrani, Rizwan Ul Hassan, Aqsa Batool
{"title":"Composite of a perovskite oxide (LaCoO3) with polyaniline: a novel electrode material for OER","authors":"Lamia Abu El Maati,&nbsp;Muneerah Alomar,&nbsp;Al-Juri T. Al-Dows,&nbsp;Eman Alzahrani,&nbsp;Rizwan Ul Hassan,&nbsp;Aqsa Batool","doi":"10.1007/s11696-026-05028-5","DOIUrl":"10.1007/s11696-026-05028-5","url":null,"abstract":"<div><p>The fabrication and development of extremely effective catalyst for OER is crucial for advancement of water oxidation technologies. Perovskite oxides, especially LaCoO₃, have garnered substantial interest attributed to their advantageous electronic structure and catalytic properties; yet, their practical application is constrained by elevated overpotential and slow charge-transfer kinetics. This study successfully combined polyaniline (PANI) with LaCoO<sub>3</sub> using a straightforward hydrothermal method to improve its electrocatalytic activity. Various physical approaches were applied to assess surface area, morphology and crystalline framework of fabricated composite. The physical characterization results indicate an enhanced surface area (SA = 98.57 m<sup>2</sup>/g) for the composite. The synthesized LaCoO<sub>3</sub>-PANI composite demonstrated boosted OER performance, attaining a less overpotential (η) of 270 mV at current density (j) of 10 mA/cm<sup>2</sup> and low Tafel value of 38 mV/dec, signifying accelerated reaction kinetics. Furthermore, LaCoO<sub>3</sub>-PANI showed a greater electrochemical surface area (ECSA) of 250 cm<sup>2</sup>, remarkable stability of 30 h and negligible solution resistance (R<sub>s</sub> = 0.99 Ω). The enhanced efficacy is due to the conductive PANI network, which boosts surface exposure and enables swift electron movement. These findings emphasize LaCoO<sub>3</sub>-PANI as a potential and effective electrocatalyst in sustainable water-splitting applications.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 9","pages":"10601 - 10611"},"PeriodicalIF":2.5,"publicationDate":"2026-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148871821","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Bibliometric analysis of studies on the use of natural deep eutectic solvents for the extraction of bioactive compounds with antioxidant potential 利用天然深共晶溶剂提取具有抗氧化潜力的生物活性化合物的文献计量学分析
IF 2.5 4区 化学
Chemical Papers Pub Date : 2026-06-06 DOI: 10.1007/s11696-026-04895-2
Saulo Silva, Cristian Sillagana-Verdezoto, Luisa Quesada-Romero
{"title":"Bibliometric analysis of studies on the use of natural deep eutectic solvents for the extraction of bioactive compounds with antioxidant potential","authors":"Saulo Silva,&nbsp;Cristian Sillagana-Verdezoto,&nbsp;Luisa Quesada-Romero","doi":"10.1007/s11696-026-04895-2","DOIUrl":"10.1007/s11696-026-04895-2","url":null,"abstract":"<div><p>Natural Deep Eutectic Solvents (NADES) have gained interest in green chemistry due to their sustainability, low toxicity, and efficiency in extracting bioactive compounds. This study aimed to conduct a bibliometric analysis of research on NADES-based extraction of bioactive compounds with antioxidant potential from plant matrices, covering the period 2015–2024. A systematic search was conducted in Scopus, Web of Science, PubMed, and ScienceDirect. Inclusion and exclusion criteria were applied, and the bibliometric analysis was performed using RStudio (Bibliometrix) and VOSviewer. A total of 291 articles were included, with over 6,000 citations. China led in the number of publications, followed by Spain and Serbia. The studies focused on the extraction of phenolic compounds, microwave-assisted methods, and the use of formulations based on choline chloride, lactic acid, and water. The results indicated growing scientific interest in this field, with potential applications in the food, pharmaceutical, and cosmetic industries.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 9","pages":"9909 - 9920"},"PeriodicalIF":2.5,"publicationDate":"2026-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148871725","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Network Pharmacology, Molecular Docking, MD Simulation, and ADMET Analysis of Triazole Derivatives Against Parkinson’s Disease 三唑类衍生物抗帕金森病的网络药理学、分子对接、MD模拟和ADMET分析
IF 2.5 4区 化学
Chemical Papers Pub Date : 2026-06-04 DOI: 10.1007/s11696-026-05008-9
Sneha Wali, Pushpaveni Chakravarthi, Subhas S Karki, Harshitha B. M
{"title":"Network Pharmacology, Molecular Docking, MD Simulation, and ADMET Analysis of Triazole Derivatives Against Parkinson’s Disease","authors":"Sneha Wali,&nbsp;Pushpaveni Chakravarthi,&nbsp;Subhas S Karki,&nbsp;Harshitha B. M","doi":"10.1007/s11696-026-05008-9","DOIUrl":"10.1007/s11696-026-05008-9","url":null,"abstract":"<div><p>Parkinson’s disease (PD) is a progressive neurodegenerative disorder lacking effective disease-modifying therapies. Targeting key signaling proteins involved in neuronal survival represents a promising therapeutic strategy. In this study, an integrated in silico approach was employed to identify potential triazole-based inhibitors targeting PIK3CA (p110α), a critical component of the PI3K signaling pathway implicated in PD pathogenesis. Network pharmacology analysis was used to identify PD-associated targets, followed by molecular docking of 74 triazole derivatives against PIK3CA. Several compounds exhibited strong binding affinities, with SAP30 and SAP27 emerging as top candidates, displaying binding scores of − 9.0 kcal/mol and − 8.9 kcal/mol, respectively, exceeding those of the co-crystal ligand and reference drug. Both compounds formed stable hydrogen bonding and hydrophobic interactions within the active site. SAP30 was further prioritized based on favorable drug-likeness and machine learning-based toxicity screening. Molecular dynamics (MD) simulations over 200 ns confirmed the structural stability of the SAP30–PIK3CA complex, supported by stable RMSD, RMSF, radius of gyration, and persistent protein–ligand interactions. MM/GBSA analysis revealed a highly favorable binding free energy (ΔG_bind ≈ − 75 kcal/mol), dominated by van der Waals and lipophilic contributions. Principal component and free energy landscape analyses indicated restricted collective motions and a thermodynamically stable binding state. Collectively, these findings suggest that SAP30 represents a promising triazole-based lead compound for further experimental validation in Parkinson’s disease therapy.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 9","pages":"10327 - 10343"},"PeriodicalIF":2.5,"publicationDate":"2026-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148871675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
First-principles insights into cation-dependent properties of Na2CuRhF6 and Rb2CuRhF6 double perovskites for UV optoelectronic applications Na2CuRhF6和Rb2CuRhF6双钙钛矿在UV光电应用中阳离子依赖性质的第一性原理见解
IF 2.5 4区 化学
Chemical Papers Pub Date : 2026-06-03 DOI: 10.1007/s11696-026-04996-y
Hadjer Bendjilali, Debidatta Behera, Aiswarya Priyambada, Kalpana Sahoo, Sanat Kumar Mukherjee, Adnène Arbi
{"title":"First-principles insights into cation-dependent properties of Na2CuRhF6 and Rb2CuRhF6 double perovskites for UV optoelectronic applications","authors":"Hadjer Bendjilali,&nbsp;Debidatta Behera,&nbsp;Aiswarya Priyambada,&nbsp;Kalpana Sahoo,&nbsp;Sanat Kumar Mukherjee,&nbsp;Adnène Arbi","doi":"10.1007/s11696-026-04996-y","DOIUrl":"10.1007/s11696-026-04996-y","url":null,"abstract":"<div><p>Density functional theory was used to evaluate the structural, mechanical, electrical and optical properties of Na<sub>2</sub>CuRhF<sub>6</sub> and Rb<sub>2</sub>CuRhF<sub>6</sub> perovskite fluorides. According to the structural relaxation the two compounds were stable with cubic double-perovskite structure. The computed elastic parameters meet Born stability criteria that show the mechanical stability of the studied compounds. Furthermore, the computed poison ratio of the Na<sub>2</sub>CuRhF<sub>6</sub> and Rb<sub>2</sub>CuRhF<sub>6</sub> compounds were found to be 0.32 and 0.27 respectively reflecting their ductile nature. According to their electronic band structures, both materials, Na<sub>2</sub>CuRhF<sub>6</sub> and Rb<sub>2</sub>CuRhF<sub>6</sub> are indirect semiconducting with band gap 0.94 eV and 0.77 eV respectively. Their valence band and conduction band are due to Cu-3<i>d</i>, Rh-4<i>d</i>, and F-2<i>p</i> orbitals. Substitution of the larger Rb cation by Na results in the lattice structure being opened somewhat, and the band gap and electronic states near the Fermi level undergo some small changes. According to the outcomes, the electronic properties of fluorinated double perovskites depend on the size of the A-site cation. Based on the optical analysis, the two substances have a high UV absorption. The dielectric function has the real and imaginary components which provide it with distinctive properties that change the refractive index spectrum. The high-energy absorption edge of the materials suggests the prospects of radioactivated technology and optical electrotechnology with UV applications.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 9","pages":"10131 - 10146"},"PeriodicalIF":2.5,"publicationDate":"2026-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148871581","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Characterization of polyester composites reinforced with Clitoria ternatea microfibers and toughened with lignin biopolymer 阴蒂微纤维增强和木质素生物聚合物增韧聚酯复合材料的研究
IF 2.5 4区 化学
Chemical Papers Pub Date : 2026-06-03 DOI: 10.1007/s11696-026-05031-w
Shaik Gulam Abul Hasan, Syed Azharuddin, Aatef uddin Mohammed, Shahed Qureshi Mohammed, Abdul Naseh Khan Mohammed
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