Journal of the Indian Chemical Society最新文献_第7页

Synergistic impact of Gd3+ doped CaCO3/PEG nanocomposites for dye degradation and antibacterial functionalities Gd3+掺杂CaCO3/PEG纳米复合材料对染料降解和抗菌功能的协同影响

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-30 DOI: 10.1016/j.jics.2025.102392

E. Thenpandiyan , V. Ramasamy , G. Suresh , T. Sathishpriya , S. Senthil

A series of Gd-doped CaCO₃/PEG nanocomposites were successfully synthesized via a simple biomimetic route. The nanocomposites were comprehensively characterized for their structural, functional, optical, thermal, elemental, and morphological properties. FTIR (461 cm⁻¹, Gd–O) and XRD analyses confirmed the successful incorporation of Gd³⁺ into the CaCO₃ matrix, with crystallite sizes ranging between 29 and 23 nm. Optical studies using UV–Vis DRS and photoluminescence spectra revealed a blue shift and a gradual increase in bandgap energy (from 4.12 to 4.70 eV) with increasing Gd concentration. XPS analysis further confirmed the substitution of Gd³⁺ ions into the CaCO₃ lattice, showing well-resolved peaks corresponding to Ca 2p, C 1s, O 1s, and Gd 4d. FE-SEM and HR-TEM imaging revealed spherical and rhombohedral-like morphologies, highlighting uniform dispersion within the PEG matrix. Among the series, the GCP₁ nanocomposite demonstrated outstanding photocatalytic efficiency, achieving 86 % (k = 3.23 × 10⁻³min⁻¹, and R² = 0.9599) degradation of Methylene Blue (MB) dye within 90 min under UV irradiation. A scavenger-based trapping study was conducted to elucidate the active species involved in the degradation mechanism. In terms of biological efficacy, the GCP₄ nanocomposite exhibited remarkable antibacterial activity, producing zones of inhibition of 17 mm and 13 mm against Staphylococcus aureus (Gram-positive) and Salmonella sp. (Gram-negative), respectively, at a concentration of 1000 μg/mL. Overall, the synthesized Gd-doped CaCO₃/PEG nanocomposites, with tunable properties based on Gd content, show great promise as multifunctional materials for environmental remediation and antibacterial applications, supported by their efficacy, stability, and biocompatibility.

通过简单的仿生方法成功合成了一系列gd掺杂CaCO3/PEG纳米复合材料。对纳米复合材料的结构、功能、光学、热、元素和形态等性能进行了全面表征。FTIR （461 cm−1,Gd-O）和XRD分析证实了Gd3+成功结合到CaCO3基体中，晶粒尺寸在29 ~ 23 nm之间。利用UV-Vis DRS和光致发光光谱进行的光学研究表明，随着Gd浓度的增加，带隙能量逐渐增加（从4.12 eV增加到4.70 eV），并发生蓝移。XPS分析进一步证实了Gd3+离子取代到CaCO3晶格中，显示出对应于Ca 2p， C 1s， O 1s和Gd 4d的良好分辨峰。FE-SEM和HR-TEM成像显示球形和菱形样形态，突出PEG基质内均匀分散。其中，GCP1纳米复合材料表现出优异的光催化效率，在紫外线照射下90 min内对亚甲基蓝（MB）染料的降解率达到86% （k = 3.23 × 10−3min−1,R2 = 0.9599）。为了阐明参与降解机制的活性物种，进行了基于食腐动物的捕集研究。在生物功效方面，GCP4纳米复合材料表现出显著的抗菌活性，在浓度为1000 μg/mL时，对金黄色葡萄球菌（革兰氏阳性）和沙门氏菌（革兰氏阴性）分别产生17 mm和13 mm的抑制区。总的来说，所合成的Gd掺杂CaCO3/PEG纳米复合材料具有基于Gd含量可调的性能，具有良好的功效、稳定性和生物相容性，在环境修复和抗菌方面具有广阔的应用前景。

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引用次数: 0

Tunable Copper-doped BaZrO3 for generation of hydrogen through photocatalytic water splitting 光催化水裂解制氢的可调铜掺杂BaZrO3

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-29 DOI: 10.1016/j.jics.2025.102386

Catalina Vega-Reyes , Iliana E. Medina-Ramírez , Luis A. Díaz-Torres , Eduardo Coutiño-González , Patricia M. Olmos-Moya , Carlos A. Pineda-Arellano

BaZrO₃, a perovskite-type semiconductor, exhibits exceptional stability and tunable electronic properties, making it a promising candidate for photocatalytic applications. In this study, Cu-doped BaZrO₃ was synthesized by a hydrothermal method followed by thermal annealing at 1100 °C. The substitution of Cu within the BaZrO₃ lattice improves H₂ evolution efficiency. It enhances photosensitivity by introducing electronic defects, increasing the photogenerated electron lifetime (19.89 ns), increasing the specific surface area (19.35 m²/g), and narrowing the band gap (3.4 eV) of calcined BaZrO₃ containing 0.5 % Cu. The X-ray Photoelectron Spectroscopy study showed that Cu⁺/Cu²⁺ was effectively incorporated into the BaZrO₃ structure by substituting for Zr³⁺/Zr⁴⁺, creating O vacancies, and thereby improving the optical performance of the doped materials. The materials exhibit photosensitivity that decreases with the highest Cu doping. However, the most beneficial H₂ evolution by photocatalysis occurs at an impurity level is 0.5 % Cu. The importance of the calcination treatment was evident, as it reduces the presence of unwanted species such as BaCO₃. Inductively Coupled Plasma studies confirmed a good approximation of the expected Cu concentrations. Photocatalysis results showed the best hydrogen production (27.2 μmol g⁻¹ h⁻¹ and apparent quantum yield = 0.54 %) when BaZrO₃ was doped with 0.5 at% copper.

BaZrO3是一种钙钛矿型半导体，具有优异的稳定性和可调谐的电子性能，使其成为光催化应用的有希望的候选者。本研究采用水热法合成cu掺杂BaZrO3，然后在1100℃下进行热退火。Cu在BaZrO3晶格内的取代提高了析氢效率。通过引入电子缺陷、增加光生电子寿命（19.89 ns）、增加比表面积（19.35 m2/g）和缩小带隙（3.4 eV）来提高含0.5% Cu的焙烧BaZrO3的光敏性。x射线光电子能谱研究表明，Cu+/Cu2+通过取代Zr3+/Zr4+有效地融入到BaZrO3结构中，形成O空位，从而提高了掺杂材料的光学性能。材料的光敏性随铜掺杂量的增加而降低。然而，在杂质水平为0.5% Cu时，光催化最有利的H2演化发生。煅烧处理的重要性是显而易见的，因为它减少了不需要的物质，如BaCO3的存在。电感耦合等离子体研究证实了预期铜浓度的良好近似。光催化结果表明，当BaZrO3中掺杂0.5 at%的铜时，产氢率为27.2 μmol g−1 h−1，表观量子产率为0.54%。

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引用次数: 0

Synthesis, and characterization of Mn(II), VO(II), and Cu(II) complexes of nifuroxazide and salicylic acid: A study of structural features, DFT calculations, molecular docking, and biological activities nifuroxazide和水杨酸的Mn（II）、VO（II）和Cu（II）配合物的合成和表征：结构特征、DFT计算、分子对接和生物活性的研究

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-29 DOI: 10.1016/j.jics.2025.102388

Hany M. Abd El-Lateef , Fakiha El-Taib Heakal , Mai M. Khalaf , Aly Abdou

New mixed-ligand Mn(II), VO(II), and Cu(II) complexes containing nifuroxazide (NF) and salicylic acid (SA) were synthesized and extensively characterized. Spectroscopic, magnetic, and thermal studies confirmed octahedral geometries for MnNFSA and CuNFSA, and a square-pyramidal structure for VONFSA as [Mn(NF)(SA)(H₂O)₂], [Cu(NF)(SA)(H₂O)₂] and [VO(NF)(SA)], respectively. The compounds showed good thermal stability, with temperatures above 190 °C at which breakdown began. Molar conductivity measurements (8.88–9.63 μS cm² mol⁻¹) indicated their non-electrolytic nature. FT-IR and UV–Vis spectroscopy confirmed strong metal-ligand coordination, while mass spectrometry and elemental analyses validated the molecular structures. Thermal degradation profiles confirmed the absence of hydration water in all complexes and the presence of coordinated water in MnNFSA and CuNFSA. pH stability studies showed maximum structural integrity around neutral pH. Density Functional Theory (DFT) calculations revealed that CuNFSA had the lowest energy gap (1.13 eV), the highest electrophilicity (18.82 eV), and the greatest softness (0.88 eV^-1), indicating superior chemical reactivity. Biological evaluations demonstrated that CuNFSA exhibited strong antibacterial potential, with inhibition zones reaching 29 mm and MIC values as low as 70 μM, outperforming the parent ligands. Antifungal tests showed CuNFSA achieving 86 % of clotrimazole's activity against Candida albicans. Anti-inflammatory assays revealed CuNFSA had an IC₅₀ of 79.73 μM, approaching that of ibuprofen (53.47 μM). Molecular docking verified high binding strengths to DHPS and COX-2 enzymes, with CuNFSA and MnNFSA complexes achieving binding energies of −8.40 to −10.20 kcal/mol. These results propose CuNFSA and MnNFSA as promising dual-function agents for antimicrobial and anti-inflammatory therapies.

合成了一种新的含硝呋唑（NF）和水杨酸（SA）的混合配体Mn（II）、VO（II）和Cu（II）配合物，并对其进行了广泛的表征。光谱、磁和热研究证实了MnNFSA和CuNFSA的八面体结构，而VONFSA的方锥体结构分别为[Mn(NF)(SA)(H2O)2]、[Cu(NF)(SA)(H2O)2]和[VO(NF)(SA)]。化合物表现出良好的热稳定性，温度在190℃以上时开始分解。摩尔电导率测量值（8.88 ~ 9.63 μS cm2 mol−1）表明其非电解性质。FT-IR和UV-Vis光谱证实了金属配体的强配位，质谱和元素分析证实了分子结构。热降解谱证实了所有配合物中不存在水化水，而MnNFSA和CuNFSA中存在配位水。密度泛函理论（DFT）计算表明，CuNFSA具有最低的能隙（1.13 eV）、最高的亲电性（18.82 eV）和最大的柔软性（0.88 eV-1），表明其具有优异的化学反应性。生物学评价表明，CuNFSA具有较强的抑菌潜力，抑制区达29 mm， MIC值低至70 μM，优于亲本配体。抗真菌试验表明，CuNFSA对白色念珠菌的活性达到了86%的克霉唑。抗炎实验显示，CuNFSA的IC50为79.73 μM，接近布洛芬的IC50 （53.47 μM）。分子对接验证了与DHPS和COX-2酶的高结合强度，CuNFSA和MnNFSA复合物的结合能为−8.40至−10.20 kcal/mol。这些结果表明CuNFSA和MnNFSA作为抗菌和抗炎治疗的有前途的双功能药物。

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引用次数: 0

Spectrophotometric and DFT study of Ni(II), Zn(II), and Hg(II) complexes with FCPTSC: Method validation and application to real samples FCPTSC对Ni（II）、Zn（II）和Hg（II）配合物的分光光度和DFT研究：方法验证及在实际样品中的应用

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-29 DOI: 10.1016/j.jics.2025.102385

Jyoti H. Ajudiya, Mayur C. Shah

In this study, a simple, rapid, and highly responsive spectrophotometric method was developed for the determination of Ni(II), Zn(II), and Hg(II) using furan-2-carbaldehyde 4-phenyl-3-thiosemicarbazone (FCPTSC) as a colour-forming ligand. Each metal ion formed a stable-coloured complex with characteristic absorption maxima at 388.5 nm for Ni(II), 381.0 nm for Zn(II), and 379.5 nm for Hg(II). Experimental parameters, including pH, ligand concentration, solvent effects, and stability time, were optimized to achieve reproducible and maximum absorbance. Stoichiometric analyses using Job's method and mole-ratio plots confirmed a 1:2 (metal: ligand) composition for all complexes. Coordination through azomethine nitrogen and thione sulfur was supported by FT-IR shifts in the (CN) and (CS) bands, while mass spectrometry verified the expected molecular ion peaks. Calibration studies demonstrated good linearity, precision, and minimal interference from common ions, establishing strong analytical performance. Application to environmental and biological samples yielded results consistent with those obtained using standard methods. Complementary DFT calculations at the B3LYP level yielded optimized geometries free of imaginary frequencies, with HOMO-LUMO gaps of 0.702 eV (Ni), 2.379 eV (Zn), and 2.867 eV (Hg), which supports the observed stability trends. The method is economical, reproducible, and suitable for the routine determination of these metal ions in diverse samples.

本研究以呋喃-2-乙醛- 4-苯基-3-硫代氨基脲（FCPTSC）为显色配体，建立了一种简单、快速、高响应的光度法测定Ni（II）、Zn（II）和Hg（II）。每种金属离子形成了稳定的彩色配合物，Ni（II）的特征吸收最大值为388.5 nm, Zn（II）为381.0 nm, Hg（II）为379.5 nm。优化实验参数，包括pH、配体浓度、溶剂效应和稳定时间，以实现重复性和最大吸光度。化学计量学分析使用Job的方法和摩尔比图证实了所有配合物的1:2（金属：配体）组成。（CN）和（CS）波段的FT-IR位移支持了亚甲基氮和硫硫的配位，而质谱分析证实了预期的分子离子峰。校准研究证明了良好的线性，精度和最小的干扰，从普通离子，建立强大的分析性能。应用于环境和生物样品的结果与使用标准方法获得的结果一致。在B3LYP水平上的互补DFT计算得到了没有虚频率的优化几何形状，HOMO-LUMO间隙为0.702 eV (Ni), 2.379 eV （Zn）和2.867 eV (Hg)，支持观察到的稳定性趋势。该方法经济、重复性好，适用于各种样品中这些金属离子的常规测定。

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引用次数: 0

Optimized electrocoagulation vs. cathodic reduction for nitrate contamination 优化电凝与阴极还原硝酸盐污染

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-28 DOI: 10.1016/j.jics.2025.102366

Sara Harsej Sani , Nima Nakhlparvar Jahromi , Majid Ehteshami

Nitrate contamination in groundwater constitutes a significant public health and environmental hazard, particularly in regions such as Tehran, Iran. Conventional remediation technologies are often limited by high operational expenditures and the generation of hazardous secondary byproducts. This study systematically compares two electrochemical approaches—electrocoagulation (EC) and cathodic reduction (CR)—for the removal of nitrate from authentic groundwater matrices, followed by optimization of the superior process via Response Surface Methodology (RSM). In the initial experimental phase, EC (utilizing an aluminum (Al) anode and copper (Cu)-foam cathode) and CR (employing a ruthenium oxide/coted titanium (RuO₂/Ti) anode and Cu foam cathode) were evaluated using groundwater from the Shahriar aquifer, containing 100 mg NO₃⁻-N L⁻¹. EC demonstrated markedly higher efficacy, achieving 95.21 % nitrate removal and 51.7 % nitrogen selectivity (N₂ yield), compared to 45.6 % removal by CR. Furthermore, EC exhibited lower specific energy consumption (327–872 kWh kg⁻¹ NO₃⁻) relative to CR (>1000 kWh kg⁻¹ NO₃⁻). Subsequent optimization of EC via RSM (Design Expert 13.0) identified electrolysis time and pH as statistically significant factors (p < 0.01). The developed quadratic model (R² = 0.963) predicted optimal operational parameters at pH 6.5, 85 min, and 0.27 A current density, achieving 99.8 % nitrate removal at 924 kWh kg⁻¹ NO₃⁻. Importantly, EC was effective within the natural pH range of groundwater, obviating the need for chemical adjustment. These findings highlight EC as a promising, scalable, and energy-efficient strategy for nitrate remediation in groundwater, with RSM offering a robust framework for process optimization and field deployment.

地下水中的硝酸盐污染构成重大的公共健康和环境危害，特别是在伊朗德黑兰等地区。传统的补救技术往往受到高操作支出和产生危险的二次副产品的限制。本研究系统地比较了两种电化学方法——电凝（EC）和阴极还原（CR）——从真实地下水基质中去除硝酸盐，随后通过响应面法（RSM）对两种方法进行了优化。在最初的实验阶段，EC（使用铝（Al）阳极和铜（Cu）泡沫阴极）和CR（使用氧化钌/包覆钛（RuO2/Ti）阳极和铜泡沫阴极）使用含有100 mg NO3−-N L−1的Shahriar含水层地下水进行了评估。EC的硝酸盐去除率为95.21%，氮选择性（N2产率）为51.7%，而CR的去除率为45.6%。此外，EC的比能耗（327-872 kWh kg−1 NO3−）低于CR （>1000 kWh kg−1 NO3−）。随后通过RSM （Design Expert 13.0）对EC进行优化，发现电解时间和pH是具有统计学意义的因素（p < 0.01）。建立的二次模型（R2 = 0.963）预测了最佳操作参数为pH 6.5, 85 min， 0.27 A电流密度，在924 kWh kg−1 NO3−下，硝酸盐去除率达到99.8%。重要的是，EC在地下水的自然pH范围内有效，避免了化学调节的需要。这些发现强调了EC是一种有前途的、可扩展的、节能的地下水硝酸盐修复策略，RSM为过程优化和现场部署提供了一个强大的框架。

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引用次数: 0

Meglumine assisted one-pot, multicomponent synthesis of 2,4,6- triarylpyridine derivatives: A sustainable and greener approach 二氨基琥珀胺辅助一锅多组分合成2,4,6-三芳基吡啶衍生物：可持续和更环保的方法

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-26 DOI: 10.1016/j.jics.2025.102376

Mayuri B. Thorat, Aniket N. Timble, Yatin U. Gadkari

A novel one-pot multicomponent methodology for the Krohnke pyridine synthesis has been developed, enabling the efficient preparation of highly substituted pyridine derivatives from acetophenone, aromatic aldehydes, and ammonium acetate, using meglumine, a naturally derived from glucose, under solvent-free conditions. This method efficiently affords substituted 2,4,6-triarylpyridines in high yields, with minimal impurities, easy product isolation, broad substrate scope tolerance and excellent cost-effectiveness. The synthesized compounds were characterized by melting point, MS, NMR spectroscopy and elemental analysis, confirming their structures. The environmental sustainability of this process was assessed through a comprehensive evaluation of green chemistry metrics, yielding an Eco-Scale score of 93, an E-Factor of 0.063, Process Mass Intensity (PMI) of 5.91 and Carbon efficiency of 88.46 %, thereby highlighting its potential as a greener and more energy-efficient synthetic pathway.

本文提出了一种新的一锅多组分合成Krohnke吡啶的方法，该方法可以在无溶剂条件下，利用天然来源于葡萄糖的meglumine，从苯乙酮、芳香醛和乙酸铵中高效地制备高取代吡啶衍生物。该方法高效地提供取代2,4,6-三芳基吡啶，产率高，杂质少，易于产品分离，底物范围宽，成本效益好。对合成的化合物进行了熔点、质谱、核磁共振和元素分析表征，确定了化合物的结构。通过对绿色化学指标的综合评价，对该工艺的环境可持续性进行了评估，得出生态尺度得分为93，e因子为0.063，过程质量强度（PMI）为5.91，碳效率为88.46%，从而突出了其作为更环保、更节能的合成途径的潜力。

引用次数: 0

Investigate the designing of deep eutectic solvents and their interaction with Congo red through DFT calculations and MD simulations 通过DFT计算和MD模拟研究深共晶溶剂的设计及其与刚果红的相互作用

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-26 DOI: 10.1016/j.jics.2025.102383

Ayushi Prajapat , Madhur Babu Singh , Pooja Bhagat , Bakusele Kabane , Prashant Singh

The release of dyes, including congo red (CR), into water bodies poses a big challenge of water remediation for society and a pressing issue for the academicians and scientists to resolve. Herein, deep eutectic solvents (DES) comprised of choline chloride (ChCl) and ethylene glycol (EG) in different ratios (DES₁ and DES₂), respectively, have been designed. Further, the interactions of ChCl, DES₁ and DES₂ with the CR are being explored by computational calculations (density functional theory computation and molecular dynamics simulations). The DFT calculations revealed various non-covalent interactions occurring among the IL/DES and high negative binding energies. Further, the comparative affinity of dye towards water and DESs was analyzed by performing the MD simulation in a multiphase system (triphasic and biphasic systems). The relative affinity of the dye in DESs was analyzed by mean square deviation (MSD), Radial Density Function (RDF) and relative concentration analysis. To quantify the interaction between dye and DES, the interaction energy was calculated, which revealed DES₂ as the most suitable for extraction of CR. Further, the DFT calculations for the DES₂-CR system was performed with a higher level of theory to quantify its non-covalent interactions. Its binding mechanism was analyzed by non-covalent interaction analysis (NCI). The NCI analysis showed delocalization of electrons within the dye molecule as well as between DES and dye molecules. NCI analysis also confirmed the presence of hydrogen bonding, van der Waals and electrostatic interactions among the dye-DES system. Overall, this work supplied a promising and green DES for the binding of CR and its successful removal from wastewater.

包括刚果红（CR）在内的染料释放到水体中，给社会带来了巨大的水修复挑战，也是学术界和科学家迫切需要解决的问题。本文设计了由氯化胆碱（ChCl）和乙二醇（EG）分别以不同比例（DES1和DES2）组成的深共晶溶剂（DES）。此外，通过密度泛函理论计算和分子动力学模拟，探讨了ChCl、DES1和DES2与CR的相互作用。DFT计算揭示了IL/DES和高负结合能之间存在多种非共价相互作用。此外，通过在多相系统（三相和双相系统）中进行MD模拟，分析了染料对水和DESs的比较亲和力。通过均方差（MSD）、径向密度函数（RDF）和相对浓度分析分析染料在DESs中的相对亲和力。为了量化染料与DES之间的相互作用，我们计算了相互作用能，结果表明DES2最适合提取CR，并利用更高的理论水平对DES2-CR体系进行了DFT计算，以量化其非共价相互作用。通过非共价相互作用分析（NCI）分析了其结合机理。NCI分析显示电子在染料分子内以及DES和染料分子之间存在离域。NCI分析还证实了染料- des体系之间存在氢键、范德华和静电相互作用。总之，这项工作为CR的结合和废水的成功去除提供了一个有前途的绿色DES。

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引用次数: 0

Synchrotron X-ray scattering and simulations for demystifying molecular-level structure of coal-derived nanocarbons 同步加速器x射线散射和模拟揭开煤衍生纳米碳分子水平结构的神秘面纱

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-26 DOI: 10.1016/j.jics.2025.102379

Ashutosh Thakur , Toru Wada , Debashis Sarmah , Abhishek Hazarika , Toshiaki Taniike , Binoy K. Saikia

Coal-derived nanocarbons present a promising opportunity for advancing alternative applications of coal within the sustainable energy sector. However, their heterogeneous and disordered features impede conventional characterization techniques from providing clear insights into the molecular-level structures that are essential for rational materials development. Herein, we have integrated advanced characterizations based on synchrotron X-ray total scattering, pair distribution function (PDF), and radial distribution function (RDF) analyses with molecular simulations to unravel the local and intermediate-range structures of nanocarbon products derived from a low-grade subbituminous coal. Nanocarbons synthesized via distinct pathways were extensively analyzed to understand the impact of synthesis on primary morphological development and molecular-level structural coherence. PDF/RDF analyses reveal that, at one end, a sample characterized as graphene nanoflakes exhibits a well-defined structure with a sp² carbon fraction exceeding 91 %, approaching the structural characteristics of pristine graphene nanoplatelets. On the other end, an activated carbon sample manifests significant disorder, with broad PDF peaks and sp³-rich local environment, resembling the structure of graphene oxide synthesized by repetitive oxidation of graphite. A molecular modelling study combined with least-squares curve fitting confirms that the coal-derived graphene nanoflakes consist of large aromatic domains with few-layered structures. The structural complexity of the activated carbon could be represented by molecular models of polycyclic hydrocarbons with varying degrees of functionalization, unsaturation, and curvature, as well as by considering a linear saturated hydrocarbon structure. These results provide deeper structural insights into diverse nanocarbon products and highlight the feasibility of transforming low-grade coal into high-quality graphene-like materials.

煤衍生的纳米碳为推进煤炭在可持续能源领域的替代应用提供了一个有希望的机会。然而，它们的异质性和无序性阻碍了传统表征技术对合理材料开发所必需的分子水平结构提供清晰的见解。在此，我们将基于同步加速器x射线全散射、对分布函数（PDF）和径向分布函数（RDF）分析的先进表征与分子模拟相结合，揭示了源自低等级亚烟煤的纳米碳产品的局部和中间结构。通过不同途径合成的纳米碳进行了广泛的分析，以了解合成对初级形态发育和分子水平结构一致性的影响。PDF/RDF分析显示，在一端，表征为石墨烯纳米片的样品具有明确的结构，sp2碳分数超过91%，接近原始石墨烯纳米片的结构特征。另一方面，活性炭样品表现出明显的无序性，具有宽的PDF峰和富含sp3的局部环境，类似于石墨重复氧化合成的氧化石墨烯的结构。结合最小二乘曲线拟合的分子模型研究证实，煤衍生的石墨烯纳米片由大的芳香结构域和少层结构组成。活性炭的结构复杂性可以用不同功能化程度、不饱和程度和曲率的多环烃分子模型来表示，也可以考虑线性饱和烃结构。这些结果为不同的纳米碳产品提供了更深入的结构见解，并强调了将低品位煤转化为高质量石墨烯类材料的可行性。

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引用次数: 0

Cost-effective and environmentally friendly corrosion inhibition of mild steel in HCl using 1,4-diaminoanthraquinone 1,4-二氨基蒽醌对低碳钢在盐酸中的缓蚀性能的研究

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-26 DOI: 10.1016/j.jics.2025.102380

Aamal A. Al-Mutairi , Sami A. Al-Hussain , Sobhi M. Gomha , Mahmoud A. Abdelaziz , Rasha Jame , Magdi E.A. Zaki

In this study, 1,4-diaminoanthraquinone (DAAQ) was investigated as an economical and environmentally benign corrosion inhibitor for mild steel in 1 M hydrochloric acid (HCl). Weight-loss measurements, potentiodynamic polarization, and electrochemical impedance spectroscopy all confirmed strong inhibition, reaching up to 95 % efficiency at 1000 ppm. The polarization results demonstrate that DAAQ acts as a mixed-type inhibitor, while EIS data reveal a substantial increase in charge-transfer resistance and the formation of a stable protective film. The adsorption behavior of DAAQ obeys the Langmuir isotherm, with a negative standard free energy of adsorption (ΔG°ads = −28.92 kJ/mol), indicating predominantly chemisorptive interactions. SEM images showed severe corrosion in the uninhibited acid, whereas the DAAQ-treated surface exhibited a smoother and more uniform morphology. EDX analysis further confirmed the presence of nitrogen-containing species and reduced chlorine levels, supporting the formation of an adherent inhibitor layer. Compared with recently reported organic and green inhibitors, DAAQ offers competitive performance, low toxicity, and a simple, cost-effective structure. These results highlight DAAQ as a promising candidate for practical corrosion mitigation in acidic industrial environments.

研究了1,4-二氨基蒽醌（DAAQ）在1 M盐酸（HCl）中作为经济环保的低碳钢缓蚀剂。失重测量、动电位极化和电化学阻抗谱都证实了强抑制作用，在1000ppm时效率高达95%。极化结果表明DAAQ是一种混合型抑制剂，而EIS数据显示DAAQ的电荷转移电阻大幅增加，并形成稳定的保护膜。DAAQ的吸附行为服从Langmuir等温线，标准吸附自由能为负（ΔG°ads = - 28.92 kJ/mol），表明主要是化学吸附作用。SEM图像显示在不受抑制的酸中严重腐蚀，而daaq处理的表面表现出更光滑和更均匀的形貌。EDX分析进一步证实了含氮物种的存在和氯含量的降低，支持了附着抑制剂层的形成。与最近报道的有机和绿色抑制剂相比，DAAQ具有具有竞争力的性能，低毒性，结构简单，成本效益高。这些结果突出了DAAQ作为酸性工业环境中实际缓蚀剂的前景。

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引用次数: 0

Bio-lubricants based on guerbet alcohol and ricinoleic estolide: Effect of structure on physicochemical and tribological properties 基于古贝醇和蓖麻油酸酯的生物润滑油：结构对物理化学和摩擦学性能的影响

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-26 DOI: 10.1016/j.jics.2025.102381

Somesh Patil, Prasad Sanap, Tejas Agrawal, Siddhi Shanbhag, Amit Pratap

This study investigated the synthesis and characterization of esters derived from Ricinoleic acid and its estolides with linear fatty alcohol (FA) and branched guerbet alcohols (GA). These bio-based esters were evaluated for their potential as lubricants by assessing key physicochemical properties such as kinematic viscosity (KV), viscosity index (VI), pour point (PP), and surface tension. Tribological performance in terms of wear and friction was evaluated using a multifunctional tribometer and a Fourball tester. Thermo-oxidative stability was determined through thermogravimetric analysis and RPVOT (Rotating Pressure Vessel Oxidation Test). The synthesized esters exhibited promising lubricating properties, demonstrating comparable performance to commercial lubricants in the ISO VG 32 and VG 100 grades. Notably, they displayed high viscosity indices (110–165), low pour points (−3 to −45 °C), and improved oxidation stability. Furthermore, the study explored the relationship between the molecular structure, specifically branching, and the observed physicochemical and tribological properties.

本文研究了蓖麻油酸及其酯类化合物与线性脂肪醇（FA）和支链古贝醇（GA）的合成和表征。通过评估关键的物理化学性质，如运动粘度（KV）、粘度指数（VI）、倾点（PP）和表面张力，来评估这些生物基酯作为润滑剂的潜力。使用多功能摩擦计和Fourball测试器评估磨损和摩擦方面的摩擦学性能。热氧化稳定性通过热重分析和RPVOT（旋转压力容器氧化试验）测定。合成的酯具有良好的润滑性能，与ISO VG 32和VG 100等级的商用润滑油性能相当。值得注意的是，它们具有高粘度指数（110-165）、低倾点（- 3至- 45°C）和更好的氧化稳定性。此外，该研究还探索了分子结构（特别是分支）与观察到的物理化学和摩擦学性能之间的关系。

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