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Investigation of reaction mechanism in selective citric acid leaching of Ni and Co from NMC cathodes via real time Raman spectroscopy and RSM optimization 利用实时拉曼光谱和RSM优化研究柠檬酸选择性浸出NMC阴极中Ni和Co的反应机理
IF 3.4 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2026-01-03 DOI: 10.1016/j.jics.2026.102410
Adyatma Bhagaskara , Dita Adi Saputra , Wega Trisunaryanti , Karna Wijaya , Kharistya Rozana , Herri Susanto , Revaldo Anugerah Putra Pradana , Hermawan Dwi Hartanto , Latifa Hanum Lalasari , Agus Budi Prasetyo
This study demonstrates a green hydrometallurgical pathway for the selective recovery of nickel (Ni) and cobalt (Co) from spent NMC cathodes using citric acid without additional reductants. The novelty lies in elucidating the dissolution mechanism through in situ Raman spectroscopy, which revealed dynamic coordination of citrate with transition metals, evolving from bidentate to bridging complexes during leaching. These real-time mechanistic insights were combined with statistical optimization using Response Surface Methodology (RSM) to establish the most influential parameters (citric acid concentration, temperature, and time) leading to high recovery efficiencies of 92.43 % Co and 81.54 % Ni under optimized conditions (1.24 M citric acid, 60 °C, 100 min, S:L = 1:25 g L−1). Complementary characterizations (XRD, FTIR, AAS, SEM, and XPS) confirmed structural characteristic changes of the cathode and selective metal dissolution. This integrated approach highlights the potential of citric acid as a sustainable leaching agent, offering mechanistic understanding and optimized performance for environmentally responsible recycling of lithium-ion batteries.
本研究展示了一种绿色湿法冶金途径,可以在不添加还原剂的情况下,使用柠檬酸从废NMC阴极中选择性回收镍(Ni)和钴(Co)。新颖之处在于通过原位拉曼光谱阐明了溶解机制,揭示了柠檬酸盐与过渡金属的动态配位,在浸出过程中从双齿络合物演变为桥接络合物。利用响应面法(RSM)建立了影响最大的参数(柠檬酸浓度、温度和时间),从而在优化条件(1.24 M柠檬酸、60°C、100 min、S:L = 1:25 g L−1)下获得了92.43% Co和81.54% Ni的高回收率。互补表征(XRD, FTIR, AAS, SEM和XPS)证实了阴极的结构特征变化和选择性金属溶解。这种综合方法突出了柠檬酸作为可持续浸出剂的潜力,为锂离子电池的环保回收提供了机理理解和优化性能。
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引用次数: 0
Development of biocompatible cinnamon extract loaded carrageenan/polyvinyl alcohol film: Antimicrobial wound dressing for skin infection control 生物相容性肉桂提取物负载卡拉胶/聚乙烯醇薄膜的研制:用于皮肤感染控制的抗菌创面敷料
IF 3.4 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2026-01-19 DOI: 10.1016/j.jics.2026.102429
Mai M. Khalaf , Mohamed Gouda , Manal F. Abou Taleb , Mahmoud A. Abdelaziz , Hany M. Abd El-Lateef
This study aims to evaluate the antimicrobial, antioxidant, and toxicological properties of a biocompatible wound dressing film composed of crude ethanolic cinnamon (CEC) extract- infused carrageenan (CAR)/polyvinyl alcohol (PVA). The CEC showed potent antibacterial activity against Pseudomonas aeruginosa (23 mm inhibition zone) and Acinetobacter baumannii (21 mm). Antioxidant activity results proved the CEC extract's free radical scavenger ability (93 % inhibition). The prepared films demonstrated wider inhibition zones than the CAR/PVA films alone, demonstrating enhanced antimicrobial activity against tested microbes. Furthermore, the inclusion of CEC in CAR/PVA films enhanced the antibacterial activity, achieving a total bacterial log reduction for MRSA and Candida albicans within 150 min. The results of the toxicity assessment confirmed that the films were biocompatible, with EC50% values exceeding 100. The findings of the study confirmed the promise of CEC loaded CAR/PVA films to be used as efficient biocompatible and non-toxic wound dressings.
本研究旨在评价由粗乙醇肉桂(CEC)提取物注入卡拉胶(CAR)/聚乙烯醇(PVA)组成的生物相容性伤口敷料膜的抗菌、抗氧化和毒理学性能。CEC对铜绿假单胞菌(23 mm抑菌区)和鲍曼不动杆菌(21 mm抑菌区)具有较强的抑菌活性。抗氧化活性结果表明,CEC提取物具有清除自由基的能力(抑制93%)。与单独的CAR/PVA膜相比,制备的膜具有更宽的抑制区,显示出对测试微生物的增强抑菌活性。此外,在CAR/PVA膜中加入CEC增强了抗菌活性,在150分钟内实现了MRSA和白色念珠菌的总细菌对数减少。毒性评价结果证实膜具有生物相容性,EC50%值超过100。研究结果证实了CEC负载CAR/PVA薄膜作为高效生物相容性和无毒伤口敷料的前景。
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引用次数: 0
Synergistic MnO2/cinnamon-derived activated carbon composites for sustainable, high-performance supercapacitors 用于可持续高性能超级电容器的协同MnO2/肉桂基活性炭复合材料
IF 3.4 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2026-01-16 DOI: 10.1016/j.jics.2026.102424
A. Meena , H. Saleem , N. Shanmugam , Annamalai Senthil Kumar , M. Suganya , L. Guganathan
MnO2 composites incorporating varying amounts of cinnamon-derived activated carbon (AC) were synthesized via a hydrothermal route to develop sustainable supercapacitor electrodes. Structural analysis confirms that the incorporation of AC effectively refines the MnO2 crystallite size from 22.35 to 15.11 nm and stabilizes the electrochemically active α-MnO2 phase with oxygen-vacancy–induced defects. The oxygen-rich functional groups on the AC surface serve as nucleation and anchoring sites for Mn2+ precursors, promoting uniform growth and dispersion of MnO2 nanorods within the porous carbon matrix. The optimized composite containing 1 g AC (MC3) exhibits a high specific surface area of 509 m2 g−1 with interconnected mesoporosity, providing efficient ion diffusion and charge transport. Electrochemical studies in 2 M KOH reveal a specific capacitance of 591 F g−1 at 2 A g−1, excellent rate capability, and a high energy–power balance of 223 Wh kg−1 at 2063 W kg−1. Electrochemical impedance spectroscopy further indicates low charge-transfer resistance (7.83 Ω) and rapid relaxation dynamics (59 μs). These findings demonstrate that cinnamon-derived activated carbon serves as an effective conductive scaffold for tuning the structural and electrochemical characteristics of MnO2, offering an eco-friendly route to high-performance energy-storage materials.
通过水热法合成了含有不同量肉桂衍生活性炭(AC)的二氧化锰复合材料,以开发可持续的超级电容器电极。结构分析证实,AC的加入有效地将MnO2晶粒尺寸从22.35 nm细化到15.11 nm,并稳定了具有氧空位缺陷的电化学活性α-MnO2相。活性炭表面的富氧官能团作为Mn2+前驱体的成核和锚定位点,促进了MnO2纳米棒在多孔碳基体中的均匀生长和分散。优化后的复合材料含有1g AC (MC3),具有509 m2 g−1的高比表面积,具有相互连接的介孔,提供高效的离子扩散和电荷传输。在2 M KOH条件下的电化学研究表明,该材料在2 a g−1条件下的比电容为591 F g−1,具有优异的倍率性能,在2063 W kg−1条件下具有223 Wh kg−1的高能量-功率平衡。电化学阻抗谱进一步显示了低的电荷转移电阻(7.83 Ω)和快速的弛豫动力学(59 μs)。这些发现表明,肉桂酸衍生的活性炭作为一种有效的导电支架,可以调节二氧化锰的结构和电化学特性,为高性能储能材料提供了一条环保的途径。
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引用次数: 0
Developing rigorous machine learning models to accurately estimate pesticide photodegradation by ZnO-based photocatalysts in water 建立严格的机器学习模型,以准确估计水中zno基光催化剂对农药的光降解
IF 3.4 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2025-12-24 DOI: 10.1016/j.jics.2025.102370
Farag M.A. Altalbawy , Shoira Formanova , Ahmad Almalkawi , H.S. Shreenidhi , Prabhat Kumar Sahu , Jyoti Malik , D.V.S. Ravi Varma , Vatsal Jain , Ahmad Alkhayyat , Ahmad Khalid
Pesticide contamination presents a considerable threat to human health and ecosystems, and photocatalysis is commonly utilized for pesticide breakdown. This research explores the forecasting abilities of machine learning models in predicting the photodegradation of pesticides with ZnO-based photocatalysts in water. By utilizing a comprehensive dataset derived from existing literature, the key physicochemical and process parameters, including light source type, dopant-to-Zn mass ratio, pesticide concentration, solution pH, and irradiation duration, were examined. Several machine learning techniques are employed, ranging from classic models of linear regression and decision trees to advanced artificial neural networks (ANN), CatBoost, and ensemble learning strategies. The performance of the models was assessed through standard evaluation criteria, namely the coefficient of determination (R2), mean squared error (MSE), and mean relative deviation (MRD), which together provide a comprehensive measure of predictive accuracy and reliability. The results reveal that ANN and CatBoost models outperform simpler models, achieving high R2 values (0.9234 and 0.9262, respectively) and low MSEs (40.67 and 39.16). Through advanced visual techniques, it is confirmed that ANN and CatBoost exhibit superior predictive accuracy and robustness, with minimal prediction errors. Additionally, the Shapley Additive exPlanations (SHAP) method is hired to understand feature significance, revealing that irradiation duration and initial pesticide concentration are the most influential factors in photodegradation. This work provides insights into optimizing pesticide photodegradation processes and emphasizes the utility of data-driven models in environmental remediation. In practice, these models can support the design of more efficient water treatment protocols, thereby contributing to improved public health and ecological safety.
农药污染对人类健康和生态系统造成严重威胁,光催化技术是农药降解的常用手段。本研究探讨了机器学习模型在预测水中zno基光催化剂对农药光降解的预测能力。通过利用现有文献的综合数据集,研究了关键的物理化学和工艺参数,包括光源类型、掺杂剂与zn的质量比、农药浓度、溶液pH和照射时间。采用了几种机器学习技术,从经典的线性回归模型和决策树到先进的人工神经网络(ANN)、CatBoost和集成学习策略。通过标准的评价标准,即决定系数(R2)、均方误差(MSE)和平均相对偏差(MRD)来评估模型的性能,这些标准共同提供了预测准确性和可靠性的综合衡量标准。结果表明,ANN和CatBoost模型优于简单模型,R2值较高(分别为0.9234和0.9262),mse较低(分别为40.67和39.16)。通过先进的视觉技术,证实了人工神经网络和CatBoost具有卓越的预测准确性和鲁棒性,预测误差最小。此外,利用Shapley Additive explanation (SHAP)方法了解特征意义,发现辐照时间和初始农药浓度是影响光降解的最主要因素。这项工作为优化农药光降解过程提供了见解,并强调了数据驱动模型在环境修复中的效用。在实践中,这些模型可以支持设计更有效的水处理方案,从而有助于改善公共健康和生态安全。
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引用次数: 0
Sequential solubilization and zeolite-assisted fermentation of macroalgae: A sustainable route for biohydrogen generation 大型藻类的顺序增溶和沸石辅助发酵:生物制氢的可持续途径
IF 3.4 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2025-12-31 DOI: 10.1016/j.jics.2025.102396
Shabarish S , Tamilarasan K , Godvin Sharmila V
This study explores an energy-efficient and cost-effective method called hydrophobins-availed sonic solubilization (HSS), combined with zeolite 13X-aided anaerobic fermentation (AF) (zeolite 13X + HSS), to enhance biohydrogen production from marine macroalgae biomass (MMB), specifically Chaetomorpha antennina. Sonic solubilization (SS) was optimized by varying sonic intensity (20–70 %) and solubilization time (5–60 min). The optimum conditions—50 % intensity for 30 mins—produced a solubilized organics release (SOR) of 2710 mg/L and a solubilization efficiency (SE) of 21 %. Under these conditions, HSS was performed with hydrophobins dosages ranging from 0.0 to 4.5 g/g total solids (TS). A dosage of 1.5 g/g TS was optimal, achieving 25.5 % SE and 3300 mg/L SOR. In AF, a zeolite 13X dosage of 200 mg/g TS resulted in the highest biohydrogen yield due to the balancing capacity of adsorption, buffering, nutrient availability, and microbial attachment. HSS led to greater volatile fatty acid (VFA) production (1785 mg/L) compared to SS (824 mg/L), and a higher energy ratio (1.7 vs. 0.7). The Zeolite 13X + HSS method produced a maximum of 211 mL H2/g COD. Economically, it delivered a net profit of $112.24, surpassing Zeolite 13X + SS ($54). These findings confirm that Zeolite 13X + HSS is a superior strategy for efficient and economical biohydrogen production from MMB.
本研究探索了一种高效、经济的方法,称为疏水素利用声波增溶(HSS),结合沸石13X辅助厌氧发酵(AF)(沸石13X + HSS),以提高海洋大型藻类生物量(MMB)的生物产氢量,特别是毛藻。通过改变超声强度(20 ~ 70%)和增溶时间(5 ~ 60 min),优化了超声增溶效果。最佳条件为50%的强度30 min,可产生2710 mg/L的增溶有机物释放量(SOR)和21%的增溶效率(SE)。在这些条件下,疏水蛋白的剂量范围为0.0至4.5 g/g总固体(TS)。最佳剂量为1.5 g/g TS, SE为25.5%,SOR为3300 mg/L。在AF中,沸石13X用量为200 mg/g TS,由于吸附、缓冲、养分有效性和微生物附着的平衡能力,生物氢产量最高。与SS (824 mg/L)相比,HSS的挥发性脂肪酸(VFA)产量更高(1785 mg/L),能量比更高(1.7 vs 0.7)。沸石13X + HSS法最大COD为211 mL H2/g。经济上,它实现了112.24美元的净利润,超过了沸石13X + SS(54美元)。这些发现证实了沸石13X + HSS是一种高效、经济的从MMB生产生物氢的优越策略。
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引用次数: 0
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 Pub Date : 2026-02-01 Epub 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
Impact of biodiesel and fusel oil blends on exhaust gas and particulate emissions in a diesel engine 生物柴油和杂醇油混合物对柴油机废气和微粒排放的影响
IF 3.4 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2026-01-17 DOI: 10.1016/j.jics.2026.102431
Pichitpon Neamyou , Pomprab Sriumpunpuk , Jerameth Yodsakul , Nataphon Phupewkeaw , Xun Shen , Punya Promhuad , Warirat Temwutthikun , Chanyut Khajorntraidet
Fusel oil (FO), an oxygenated by-product of bioethanol fermentation rich in higher alcohols and containing measurable water, is a promising renewable blending component for partial diesel substitution. This study quantifies how FO addition to commercial B7 affects combustion phasing, regulated gaseous emissions, NO/NO2 speciation, and particle number–size distributions in a stock 2.5-L turbocharged compression-ignition engine under oxygen-rich operation (EGR deactivated). Steady-state tests were conducted at 1200–2000 rpm and 25–75 % load (2000 rpm up to 50 % load) using B7, B7FO10 (10 vol% FO), and B7FO20 (20 vol% FO). In-cylinder pressure (20 cycles, ensemble-averaged) was used to derive apparent heat release rate (HRR). CO, NO, NO2, NOx, O2, and CO2 were measured using Testo 350 and HC using Horiba MEXA-441ME. Particle number–size distributions (5.6–560 nm) were measured by an EEPS (TSI 3090) under a fixed two-stage dilution protocol (DF1 = 8, DF2 = 8; DF total = 64) maintained constant for all fuels and operating points.
Uniquely, this work simultaneously reports (i) NO/NO2 partitioning and (ii) particle number–size distributions under a controlled dilution history across a systematic speed–load matrix and links these outcomes to pressure-derived combustion phasing in a stock turbocharged CI engine. FO blending consistently retarded combustion phasing, indicating longer ignition delay and a shift of heat release toward the main combustion stage, most clearly at low speed/load. The largest gaseous-emission penalties occurred at low load (25 % load): relative to B7, CO (≈100–350 ppm) increased by ∼0–30 % for B7FO10 and ∼10–60 % for B7FO20, while HC (≈5–18 ppm) increased by ∼8–100 % and ∼25–125 %, depending on speed. Total NOx remained broadly comparable to B7 (≈500–1800 ppm; typically, within ±100–300 ppm), whereas FO increased the NO2 share (NO2/NOx ≈ 2–16 %) across the matrix. Particle number increased monotonically with FO fraction and the distribution shifted toward a stronger nucleation-mode contribution (typically ∼7–30 nm), with the maximum total particle concentration reaching 5.6 × 107 cm−3 at 2000 rpm and 50 % load for B7FO20 within the tested window. Overall, FO enables partial diesel substitution with limited change in total NOx but increases ultrafine particle number, highlighting a number–size trade-off that should be evaluated alongside conventional mass-based PM indicators and motivates future chemical characterization of organic-rich nanoparticles.
杂醇油(FO)是生物乙醇发酵过程中富含高等醇和可测量水分的氧化副产物,是一种很有前途的可再生柴油替代组分。本研究量化了商用B7中添加FO对富氧运行(EGR停用)下2.5 l增压压燃发动机燃烧阶段、调节气体排放、NO/NO2形态和颗粒大小分布的影响。使用B7、B7FO10 (10 vol% FO)和B7FO20 (20 vol% FO)在1200-2000 rpm和25 - 75%负载(2000 rpm至50%负载)下进行稳态测试。缸内压力(20次循环,整体平均)用于计算表观热释放率(HRR)。CO、NO、NO2、NOx、O2和CO2采用Testo 350测量,HC采用Horiba MEXA-441ME测量。在固定的两级稀释方案(DF1 = 8, DF2 = 8; DF total = 64)下,用EEPS (TSI 3090)测量颗粒数-粒径分布(5.6 - 560nm),在所有燃料和操作点保持恒定。独特的是,这项工作同时报告了(i)在系统速度负载矩阵中控制稀释历史下的NO/NO2分配和(ii)颗粒数大小分布,并将这些结果与涡轮增压发动机中压力衍生的燃烧相位联系起来。FO混合持续延缓燃烧阶段,表明更长的点火延迟和热量释放向主燃烧阶段转移,最明显的是在低速/负荷下。最大的气体排放损失发生在低负荷(25%负荷)下:相对于B7, B7FO10的CO(≈100-350 ppm)增加了~ 0 - 30%,B7FO20的CO(≈10 - 60%)增加了~ 0 - 30%,而HC(≈5-18 ppm)增加了~ 8 - 100%和~ 25 - 125%,具体取决于速度。NOx总量与B7大致相当(≈500-1800 ppm,通常在±100-300 ppm范围内),而FO增加了整个基质中的NO2份额(NO2/NOx≈2 - 16%)。颗粒数随着FO分数的增加而单调增加,分布向更强的成核模式贡献方向移动(通常为~ 7-30 nm),在2000 rpm和测试窗口内B7FO20负载为50%时,最大总颗粒浓度达到5.6 × 107 cm−3。总体而言,FO能够在氮氧化物总量变化有限的情况下实现部分柴油替代,但增加了超细颗粒数量,突出了数量大小的权衡,应该与传统的基于质量的PM指标一起评估,并推动未来富有机纳米颗粒的化学表征。
{"title":"Impact of biodiesel and fusel oil blends on exhaust gas and particulate emissions in a diesel engine","authors":"Pichitpon Neamyou ,&nbsp;Pomprab Sriumpunpuk ,&nbsp;Jerameth Yodsakul ,&nbsp;Nataphon Phupewkeaw ,&nbsp;Xun Shen ,&nbsp;Punya Promhuad ,&nbsp;Warirat Temwutthikun ,&nbsp;Chanyut Khajorntraidet","doi":"10.1016/j.jics.2026.102431","DOIUrl":"10.1016/j.jics.2026.102431","url":null,"abstract":"<div><div>Fusel oil (FO), an oxygenated by-product of bioethanol fermentation rich in higher alcohols and containing measurable water, is a promising renewable blending component for partial diesel substitution. This study quantifies how FO addition to commercial B7 affects combustion phasing, regulated gaseous emissions, NO/NO<sub>2</sub> speciation, and particle number–size distributions in a stock 2.5-L turbocharged compression-ignition engine under oxygen-rich operation (EGR deactivated). Steady-state tests were conducted at 1200–2000 rpm and 25–75 % load (2000 rpm up to 50 % load) using B7, B7FO10 (10 vol% FO), and B7FO20 (20 vol% FO). In-cylinder pressure (20 cycles, ensemble-averaged) was used to derive apparent heat release rate (HRR). CO, NO, NO<sub>2</sub>, NO<sub>x</sub>, O<sub>2</sub>, and CO<sub>2</sub> were measured using Testo 350 and HC using Horiba MEXA-441ME. Particle number–size distributions (5.6–560 nm) were measured by an EEPS (TSI 3090) under a fixed two-stage dilution protocol (DF<sub>1</sub> = 8, DF<sub>2</sub> = 8; DF total = 64) maintained constant for all fuels and operating points.</div><div>Uniquely, this work simultaneously reports (i) NO/NO<sub>2</sub> partitioning and (ii) particle number–size distributions under a controlled dilution history across a systematic speed–load matrix and links these outcomes to pressure-derived combustion phasing in a stock turbocharged CI engine. FO blending consistently retarded combustion phasing, indicating longer ignition delay and a shift of heat release toward the main combustion stage, most clearly at low speed/load. The largest gaseous-emission penalties occurred at low load (25 % load): relative to B7, CO (≈100–350 ppm) increased by ∼0–30 % for B7FO10 and ∼10–60 % for B7FO20, while HC (≈5–18 ppm) increased by ∼8–100 % and ∼25–125 %, depending on speed. Total NO<sub>x</sub> remained broadly comparable to B7 (≈500–1800 ppm; typically, within ±100–300 ppm), whereas FO increased the NO<sub>2</sub> share (NO<sub>2</sub>/NO<sub>x</sub> ≈ 2–16 %) across the matrix. Particle number increased monotonically with FO fraction and the distribution shifted toward a stronger nucleation-mode contribution (typically ∼7–30 nm), with the maximum total particle concentration reaching 5.6 × 10<sup>7</sup> cm<sup>−3</sup> at 2000 rpm and 50 % load for B7FO20 within the tested window. Overall, FO enables partial diesel substitution with limited change in total NO<sub>x</sub> but increases ultrafine particle number, highlighting a number–size trade-off that should be evaluated alongside conventional mass-based PM indicators and motivates future chemical characterization of organic-rich nanoparticles.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102431"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023713","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
Sensitive and rapid detection of melamine in coffee powder by beta-cyclodextrin copolymer coated with silver nanoparticles by paper based Analytical-SERS technique 纳米银包覆β -环糊精共聚物,纸基sers分析技术灵敏快速检测咖啡粉中的三聚氰胺
IF 3.4 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2026-01-27 DOI: 10.1016/j.jics.2026.102451
Deepak Kumar, Nazia Tarannum, Aditi Gautam, Tanu Chauhan
Paper-based analytical Surface-Enhanced Raman Scattering (SERS) spectroscopy enables rapid and highly sensitive detection of melamine in coffee powder. This performance is attributed to the selective interaction between melamine and a β-cyclodextrin copolymer functionalized with silver nanoparticles (AgNPs). Melamine is a nitrogen-rich compound that has been fraudulently introduced into dairy products to artificially inflate measured protein levels for economic gain. Nevertheless, high levels of melamine consumption pose significant health risks. SERS is widely recognized as a powerful tool for the identification of trace contaminants such as melamine. In the present work, a flexible paper-supported nanoparticle hybrid surface plasmon resonance substrate was prepared by depositing β-cyclodextrin–modified AgNPs onto filter paper. The method was evaluated using an external calibration procedure to determine its linearity, sensitivity, repeatability, and recovery. The results demonstrated satisfactory linearity (R2 = 0.85) for melamine detection in coffee powder across a concentration range of 1000 ppm–0.0001 ppm, with a detection limit of 0.001 ppm.
基于纸张的分析表面增强拉曼散射(SERS)光谱能够快速、高灵敏度地检测咖啡粉中的三聚氰胺。这种性能是由于三聚氰胺和具有纳米银功能化(AgNPs)的β-环糊精共聚物之间的选择性相互作用。三聚氰胺是一种富含氮的化合物,它被欺骗性地引入乳制品中,人为地夸大测量的蛋白质水平,以获得经济利益。然而,大量食用三聚氰胺对健康构成重大风险。SERS被广泛认为是识别微量污染物(如三聚氰胺)的有力工具。本研究通过在滤纸上沉积β-环糊精修饰的AgNPs,制备了一种柔性纸张支撑的纳米粒子杂化表面等离子体共振衬底。使用外部校准程序评估该方法,以确定其线性,灵敏度,重复性和回收率。结果表明,在1000 ppm - 0.0001 ppm的浓度范围内,咖啡粉中的三聚氰胺检测具有良好的线性关系(R2 = 0.85),检测限为0.001 ppm。
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引用次数: 0
Investigation of pyrimidine derivatives for Parkinson's disease: An integrated approach of network pharmacology, molecular docking, and MD simulation 帕金森病的嘧啶衍生物研究:网络药理学、分子对接和MD模拟的综合方法
IF 3.4 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2026-01-02 DOI: 10.1016/j.jics.2025.102390
Pushpaveni Chakravarthi , Biswaranjan Patra , Sneha Wali , Subhas S. Karki
Parkinson's Disease (PD) is a progressive neurodegenerative disorder that results in the loss of dopamine-producing neurons, leading to various motor and non-motor symptoms. Current treatments primarily provide symptomatic relief but fail to address disease progression. In this study, 39 pyrimidine derivatives were investigated as potential therapeutic agents for PD using an integrated approach combining network pharmacology, molecular docking, and molecular dynamics (MD) simulations. Network pharmacology identified PI3Kγ and JAK2 as the top two key receptors involved in PD, with compound P23 targeting these proteins effectively. Molecular docking revealed that compound P23 exhibited strong binding affinity with both the 7Q7I (JAK2 tyrosine kinase receptor) and 7R9V (PI3Kγ complex) proteins, with docking scores of −9.5 kcal/mol and −9.7 kcal/mol, respectively, surpassing the co-crystallized ligands and reference drugs. MD simulations (200 ns) demonstrated the stability and flexibility of the protein-ligand complexes, and MM/GBSA calculations confirmed the strong binding interactions of compound P23. The results suggest that pyrimidine derivatives could modulate key signaling pathways associated with PD, offering a promising avenue for the development of novel PD therapies.
帕金森病(PD)是一种进行性神经退行性疾病,导致产生多巴胺的神经元丧失,导致各种运动和非运动症状。目前的治疗主要提供症状缓解,但不能解决疾病进展。本研究采用网络药理学、分子对接和分子动力学(MD)模拟相结合的方法,研究了39种嘧啶衍生物作为PD的潜在治疗剂。网络药理学鉴定出PI3Kγ和JAK2是PD的前两个关键受体,化合物P23有效靶向这些蛋白。分子对接发现,化合物P23与7Q7I (JAK2酪氨酸激酶受体)和7R9V (PI3Kγ复合物)蛋白均表现出较强的结合亲和力,对接评分分别为- 9.5 kcal/mol和- 9.7 kcal/mol,超过了共结晶配体和参比药物。MD模拟(200 ns)证明了蛋白质-配体复合物的稳定性和灵活性,MM/GBSA计算证实了化合物P23的强结合相互作用。这些结果表明,嘧啶衍生物可以调节PD相关的关键信号通路,为开发新的PD治疗方法提供了一条有希望的途径。
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引用次数: 0
Sterculia foetida shell-based catalyst for biodiesel synthesis and improved performance–emission characteristics of coated diesel engines 壳基生物柴油合成催化剂及涂层柴油机性能排放特性的改善
IF 3.4 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2026-01-07 DOI: 10.1016/j.jics.2026.102402
R. Ashwin , S. Rahul , T. Mohanraj , A. Arumugam
Due to the adverse effects of conventional fossil fuels, including resource depletion, air pollution, and greenhouse gas emissions, the world is increasingly focusing on biodiesel as a sustainable alternative. In this paper, the non-edible oil Pongamia pinnata oil was converted to biodiesel production through the use of the new catalyst synthesised from Sterculia foetida pods. The transesterification process was carried out with the operational parameters of temperature: 75 °C, methanol to oil ratio: 20:1, 6 h reaction time and 5 wt% catalyst concentration. The findings proved that the conversion of FAME for the biodiesel obtained from Pongamia pinnata oil was 99.19 %. By Aluminium Titanate-based thermal barrier-coated (TBC) piston crown and liner, the study analyzed the performance, combustion, and emission characteristics of a single-cylinder diesel engine. Experiments on the engine with and without the thermal coating were carried out with pure diesel and 10 % biodiesel blend to observe their combustion behaviour and emission patterns. The outcomes indicate that the coated engine contributed to the improvement in brake thermal efficiency (BTE) by 2 % with the 10 % bio-diesel blend, accompanied by reduction in brake specific fuel consumption (BSFC) of 7 %. The reductions in Hydrocarbon (HC) and carbon monoxide (CO) emissions were 37 % and 41 % to the coated engine in comparison with the baseline engine. Nevertheless, NOx emissions were elevated by as much as 9 % because of the higher in-cylinder temperature caused by the coating.
由于传统化石燃料的不利影响,包括资源枯竭、空气污染和温室气体排放,世界越来越关注生物柴油作为一种可持续的替代品。本研究利用以小扁豆豆荚为原料合成的新型催化剂,将非食用油小扁豆油转化为生物柴油。反应温度为75℃,甲醇油比为20:1,反应时间为6 h,催化剂浓度为5 wt%。研究结果表明,从凤尾花油中提取的生物柴油,FAME的转化率为99.19%。通过钛酸铝基热障涂层(TBC)活塞顶和衬套,分析了单缸柴油机的性能、燃烧和排放特性。采用纯柴油和10%生物柴油混合燃料,在有和没有热涂层的发动机上进行了实验,观察了它们的燃烧行为和排放模式。结果表明,在10%的生物柴油混合物中,涂层发动机的制动热效率(BTE)提高了2%,同时制动比油耗(BSFC)降低了7%。与基准发动机相比,涂层发动机的碳氢化合物(HC)和一氧化碳(CO)排放量分别减少了37%和41%。然而,由于涂层引起的缸内温度升高,氮氧化物排放量增加了9%。
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引用次数: 0
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Journal of the Indian Chemical Society
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