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Chalcone-based bioactive scaffolds: Comparative antioxidant, antibacterial, and anti-Alzheimer activities supported by docking analysis 基于查尔酮的生物活性支架:对接分析支持的抗氧化、抗菌和抗阿尔茨海默病活性比较
IF 3.4 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-21 DOI: 10.1016/j.jics.2026.102435
Cansu Öztürk , Songül Bayrak , Serpil Gerni , Ufuk Atmaca , Cetin Bayrak , Hatice Kızıltaş
Chalcone derivatives constitute an important pharmacophore class with a broad spectrum of biological activities, including antibacterial, antifungal, antimutagenic, antitumoral, and anti-inflammatory effects. In this study, the inhibitory potentials of a series of chalcone derivatives against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) were comprehensively evaluated through enzyme inhibition assays, antibacterial and antioxidant analyses, and molecular docking simulations. Among the tested derivatives, compound 7 demonstrated the most potent inhibitory activity against AChE (Ki = 4.12 ± 0.84 nM) and BChE (Ki = 6.87 ± 2.61 nM). The molecular docking results further substantiated the in vitro findings, revealing that compound 7 and compound 1 displayed the highest binding affinities toward AChE (−11.3 kcal/mol). In contrast, compound 1 exhibited the strongest interaction with BChE (−9.9 kcal/mol). Detailed interaction mapping showed that compound 7 engages in multiple stabilizing π–π stacking, π–π- alkyl, and hydrogen-bonding interactions with key catalytic residues of AChE, including TRP86, TYR341, TYR337, PHE295, and TRP286, supporting its high inhibitory efficiency. Similarly, the strong BChE affinity of compound 1 was attributed to pronounced π–π stacking interactions with TRP82 and TYR332, highlighting the structural suitability of chalcone scaffolds for cholinesterase binding.
In addition to its cholinesterase inhibition potential, compound 7 also exhibited superior antioxidant performance, surpassing standard antioxidants in both DPPH (RSE%: 87.43; IC50: 14.57 μM) and ABTS (RSE%: 93.93; IC50: 4.34 μM) assays. Antibacterial screening indicated that the electronic and steric influences of substituent type and position on the chalcone backbone are critical determinants of antibacterial potency. Notably, compounds 1 (zone diameter: 22.13–23.43 mm) and 2 (zone diameter: 22.06–23.06 mm) displayed greater antibacterial effects than the standard reference drug against all tested bacterial strains.
Overall, the integrated biological, biochemical, and computational results highlight chalcone derivatives, particularly compound 7, as promising multifunctional candidates with therapeutic relevance for diseases associated with cholinergic dysfunction, including Alzheimer's disease, while also offering valuable structural features for the development of antibacterial and antioxidant drugs.
查尔酮衍生物是一类重要的药效团,具有广泛的生物活性,包括抗菌、抗真菌、抗诱变、抗肿瘤和抗炎作用。本研究通过酶抑制实验、抗菌和抗氧化分析以及分子对接模拟,综合评价了一系列查尔酮衍生物对乙酰胆碱酯酶(AChE)和丁基胆碱酯酶(BChE)的抑制潜力。化合物7对AChE (Ki = 4.12±0.84 nM)和BChE (Ki = 6.87±2.61 nM)的抑制活性最强。分子对接结果进一步证实了体外实验结果,化合物7和化合物1对AChE的结合亲和力最高(−11.3 kcal/mol)。化合物1与BChE的相互作用最强(−9.9 kcal/mol)。详细的相互作用图谱显示,化合物7与AChE的关键催化残基TRP86、TYR341、TYR337、PHE295和TRP286发生多重稳定π- π堆叠、π- π-烷基和氢键相互作用,具有较高的抑制效率。同样,化合物1与TRP82和TYR332的π -π堆叠相互作用也具有较强的BChE亲和力,这表明查尔酮支架结构适合与胆碱酯酶结合。除了胆碱酯酶抑制作用外,化合物7还表现出优异的抗氧化性能,在DPPH (RSE%: 87.43, IC50: 14.57 μM)和ABTS (RSE%: 93.93, IC50: 4.34 μM)试验中均优于标准抗氧化剂。抑菌筛选表明,取代基类型和位置对查尔酮骨架的电子和空间影响是抑菌效力的关键决定因素。值得注意的是,化合物1(区域直径:22.13 ~ 23.43 mm)和2(区域直径:22.06 ~ 23.06 mm)对所有被试菌株的抑菌效果均优于标准对照药物。总的来说,综合的生物学、生化和计算结果突出了查尔酮衍生物,特别是化合物7,作为与胆碱能功能障碍相关的疾病(包括阿尔茨海默病)的治疗相关的有前途的多功能候选物,同时也为抗菌和抗氧化药物的开发提供了有价值的结构特征。
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引用次数: 0
Innovative utilization of leather waste for chromium-doped ZnO photocatalysts: Advanced modeling and MATLAB optimization for effective wastewater treatment 皮革废料的创新利用为铬掺杂ZnO光催化剂:先进的建模和MATLAB优化有效的废水处理
IF 3.4 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-21 DOI: 10.1016/j.jics.2026.102436
Hadjar Belkacemi , Amel Benhadji , Mourad Taleb Ahmed , Reguia Boudraa , Hichem Tahraoui , Abdeltif Amrane , Mélanie Mignot , Alain Ledoux
This study focuses on the synthesis and characterization of chromium-doped zinc oxide (Zn0.97Cr0.03O) photocatalysts derived from recycled leather waste, targeting the photodegradation of Methyl Orange (MO) dye under visible light irradiation. The Zn0.97Cr0.03O catalyst was prepared and characterized through X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM), and X-ray photoelectron spectroscopy (XPS). A comprehensive parametric study was conducted to examine the effects of pH, initial dye concentration, and catalyst dosage on photodegradation performance. Under optimized conditions (pH 6.3, 1 g/L catalyst, 20 ppm dye concentration), the Zn0.97Cr0.03O catalyst achieved an 94.8 % degradation efficiency and 87.66 % mineralization within 120 min. Scavengers studies indicate that, photogenerated holes were the most influential species, contributing to a 28 % reduction in degradation efficiency, followed by hydroxyl radicals (30 %) and superoxide radical anions (39 %), while photoelectrons showed the least impact (52 %). The catalyst exhibited high recyclability, maintaining over 82 % efficiency after sixth cycles, demonstrating its robustness. To enhance predictive accuracy of the photocatalytic process, a Gaussian Process Regression (GPR) model coupled with an Improved Lévy Flight Distribution (FDB-LFD) algorithm was employed. This advanced model provided an accurate prediction of the degradation rate, with a predicted value of 95.2810 %, closely aligning with the experimental results (94.8 %), and an error margin of just 1.2810 %. This modeling approach allowed for precise optimization of the process parameters, further showcasing the efficacy of the Zn0.97Cr0.03O catalyst in real-world applications. The integration of recycled chromium from leather waste into the ZnO lattice represents a novel approach to sustainable waste valorization and photocatalyst development. The superior photocatalytic performance of Zn0.97Cr0.03O under visible light offers a promising solution for the treatment of industrial wastewater, particularly in textile dye removal, while contributing to circular economy objectives.
本研究以回收皮革废料为原料合成了掺杂铬的氧化锌(zn0.97 cr0.030 o)光催化剂,并对其进行了表征,目的是在可见光下降解甲基橙(MO)染料。制备了zn0.97 cr0.030催化剂,并通过x射线衍射(XRD)、拉曼光谱(Raman spectroscopy)、扫描电镜(SEM)和x射线光电子能谱(XPS)对催化剂进行了表征。通过综合参数研究考察了pH、初始染料浓度和催化剂用量对光降解性能的影响。在优化条件(pH 6.3,催化剂1 g/L,染料浓度20 ppm)下,zn0.97 cr0.030催化剂在120 min内的降解效率为94.8%,矿化率为87.66%。清除剂研究表明,光生空穴是影响最大的种类,对降解效率降低了28%,其次是羟基自由基(30%)和超氧自由基阴离子(39%),而光电子的影响最小(52%)。该催化剂具有较高的可回收性,在第六次循环后仍保持82%以上的效率,证明了其稳健性。为了提高光催化过程的预测精度,采用高斯过程回归(GPR)模型和改进的l郁闷飞行分布(FDB-LFD)算法。该模型对降解率的预测较为准确,预测值为95.2810%,与实验结果(94.8%)吻合较好,误差范围仅为1.2810%。这种建模方法允许对工艺参数进行精确优化,进一步展示了zn0.97 cr0.030催化剂在实际应用中的功效。将从皮革废料中回收的铬整合到ZnO晶格中代表了一种可持续废物增值和光催化剂开发的新方法。zn0.97 cr0.030 o在可见光下优越的光催化性能为工业废水的处理,特别是纺织染料的去除提供了一个有前途的解决方案,同时有助于实现循环经济目标。
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引用次数: 0
The influence of graphene and turmeric extract concentration toward photovoltaic efficiency of Dye-Sensitized Solar Cell (DSSC) 石墨烯和姜黄提取物浓度对染料敏化太阳能电池(DSSC)光伏效率的影响
IF 3.4 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-21 DOI: 10.1016/j.jics.2026.102421
Arief Rahmatulloh, Mutia Devi Hidayati, Refrina Charissadi Firdaus, Shera Angelista Salsha Bella
One promising alternative energy source that can replace fossil fuel energy is photon energy derived from sunlight. A device capable of converting this photon energy into electrical power is known as a solar cell, with the Dye-Sensitized Solar Cell (DSSC) representing the third generation of this technology. This research aims to study the performance of turmeric extract as a dye sensitizer and graphene as a counter electrode in DSSC. FTIR characterization is conducted to determine the interaction between the dye sensitizer, TiO2, and the ITO glass. The appearance of a new absorption at wave number 1500.67 cm−1 shows the interaction between the dye sensitizer, graphene, and TiO2–ITO glass. In addition, the emergence of absorption at wave numbers 630.74 and 459.07, which represent Ti–O and In–O, respectively, strengthens the interaction between the dye and TiO2–ITO glass. The interaction between the dye sensitizer, graphene, and TiO2–ITO glass is also demonstrated by the uniform surface as observed in FESEM topography analysis. The band gap energy between the valence and conduction bands is also analyzed and calculated using UV–Vis spectrophotometry. Further, the presence of graphene in the DSSC reduces the band gap energy from 3.203 to 2.997 eV. While the dye sensitizer significantly reduced the band gap from 3.203 to 2.300 eV. The highest photovoltaic efficiency values of DSSC are obtained with 5 %, %w/v of dye sensitizer and 1 %, %w/v of graphene. The values are 1.66 % in the room and 3.54 % under the sunlight.
一种有前途的替代能源可以取代化石燃料能源是来自阳光的光子能源。一种能够将光子能量转化为电能的设备被称为太阳能电池,染料敏化太阳能电池(DSSC)代表了第三代这项技术。本研究旨在研究姜黄提取物作为染料敏化剂和石墨烯作为对电极在DSSC中的性能。FTIR表征是为了确定染料敏化剂、TiO2和ITO玻璃之间的相互作用。在波数为1500.67 cm−1处出现新的吸收,表明染料敏化剂、石墨烯和TiO2-ITO玻璃之间的相互作用。此外,在630.74和459.07波(分别代表Ti-O和In - o)处出现吸收,增强了染料与TiO2-ITO玻璃之间的相互作用。在FESEM形貌分析中观察到的均匀表面也证明了染料敏化剂、石墨烯和TiO2-ITO玻璃之间的相互作用。用紫外可见分光光度法分析和计算了价带和导带之间的带隙能。此外,石墨烯在DSSC中的存在将带隙能量从3.203 eV降低到2.997 eV。而染料敏化剂则使带隙从3.203 eV减小到2.300 eV。当染料敏化剂用量为5%,%w/v和石墨烯用量为1%,%w/v时,DSSC的光伏效率最高。该值在室内为1.66%,在日光下为3.54%。
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引用次数: 0
Multifunctional SrFe2O4 Nanoparticles: Structural, Optical, and Magnetic Insights with Potent Cytotoxicity Against MCF-7 Breast Cancer Cells 多功能SrFe2O4纳米颗粒:结构、光学和磁性研究对MCF-7乳腺癌细胞具有强细胞毒性
IF 3.4 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-20 DOI: 10.1016/j.jics.2026.102430
Manpreet Kaur , Amanpreet Singh , Mahipal Singh Sankhla , Ankush Kumar Tangra
Magnetic nanomaterial SrFe2O4 with excellent biocompatibility has emerged as a promising candidate for biomedical applications, particularly in cancer diagnostics and therapy. The structural, optical, magnetic, and biocompatible characteristics of the SrFe2O4 nanoparticles, which were synthesized by using sol-gel process, were thoroughly examined. The monoclinic crystal structure of the sample, belonging to the P21/c:c2 space group, was confirmed by X-ray diffraction (XRD) analysis. Morphological analysis of the syntheized nanoparticle is done by using Transmission electron microscopy (TEM) showed that the nanoparticles possessed a spherical shape, with an average particle size of ∼24 nm. Magnetic measurements confirmed superparamagnetic behaviour at 300 K temperature, with a saturation magnetisation of 43 emu/g. Optical studies complemented structural insights by revealing band gap of ∼2.84 eV which is correlating the crystallinity with the results obtained from TEM and XRD analysis. Furthermore, the SRB assay was used to evaluate biocompatibility in MCF-7 breast cancer cells treated with SrFe2O4 nanoparticles, which showed a concentration dependent decrease of cell viability, suggesting low cytotoxicity and favourable interaction with biological systems. These multifunctional properties make SrFe2O4 nanoparticles highly attractive for future applications for biomedical applications.
具有良好生物相容性的磁性纳米材料SrFe2O4已成为生物医学应用,特别是在癌症诊断和治疗方面的有前景的候选材料。研究了溶胶-凝胶法制备的SrFe2O4纳米粒子的结构、光学、磁性和生物相容性。通过x射线衍射(XRD)分析,证实了样品的单斜晶结构属于P21/c:c2空间群。通过透射电子显微镜(TEM)对合成的纳米颗粒进行形态学分析,发现纳米颗粒具有球形,平均粒径为~ 24 nm。磁测量证实了在300 K温度下的超顺磁行为,饱和磁化强度为43 emu/g。光学研究通过揭示~ 2.84 eV的带隙来补充结构见解,这将结晶度与TEM和XRD分析结果相关联。此外,SRB实验用于评估SrFe2O4纳米颗粒处理的MCF-7乳腺癌细胞的生物相容性,结果显示,SrFe2O4纳米颗粒对细胞活力的降低具有浓度依赖性,表明细胞毒性低,与生物系统的相互作用良好。这些多功能特性使得SrFe2O4纳米颗粒在未来的生物医学应用中具有很高的吸引力。
{"title":"Multifunctional SrFe2O4 Nanoparticles: Structural, Optical, and Magnetic Insights with Potent Cytotoxicity Against MCF-7 Breast Cancer Cells","authors":"Manpreet Kaur ,&nbsp;Amanpreet Singh ,&nbsp;Mahipal Singh Sankhla ,&nbsp;Ankush Kumar Tangra","doi":"10.1016/j.jics.2026.102430","DOIUrl":"10.1016/j.jics.2026.102430","url":null,"abstract":"<div><div>Magnetic nanomaterial SrFe<sub>2</sub>O<sub>4</sub> with excellent biocompatibility has emerged as a promising candidate for biomedical applications, particularly in cancer diagnostics and therapy. The structural, optical, magnetic, and biocompatible characteristics of the SrFe<sub>2</sub>O<sub>4</sub> nanoparticles, which were synthesized by using sol-gel process, were thoroughly examined. The monoclinic crystal structure of the sample, belonging to the P2<sub>1</sub>/c:c2 space group, was confirmed by X-ray diffraction (XRD) analysis. Morphological analysis of the syntheized nanoparticle is done by using Transmission electron microscopy (TEM) showed that the nanoparticles possessed a spherical shape, with an average particle size of ∼24 nm. Magnetic measurements confirmed superparamagnetic behaviour at 300 K temperature, with a saturation magnetisation of 43 emu/g. Optical studies complemented structural insights by revealing band gap of ∼2.84 eV which is correlating the crystallinity with the results obtained from TEM and XRD analysis. Furthermore, the SRB assay was used to evaluate biocompatibility in MCF-7 breast cancer cells treated with SrFe<sub>2</sub>O<sub>4</sub> nanoparticles, which showed a concentration dependent decrease of cell viability, suggesting low cytotoxicity and favourable interaction with biological systems. These multifunctional properties make SrFe<sub>2</sub>O<sub>4</sub> nanoparticles highly attractive for future applications for biomedical applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102430"},"PeriodicalIF":3.4,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023714","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
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 : 2026-01-19 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
Influence of chlorination time and storage conditions on the aging resistance of AgCl electrodes for hyperhidrosis treatment 氯化时间和贮存条件对治疗多汗症用AgCl电极耐老化性能的影响
IF 3.4 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-17 DOI: 10.1016/j.jics.2026.102427
Melike Çalık, İlyas Aktaş, Meltem Gör Bölen
In this study, AgCl electrodes used in the iontophoresis method to treat hyperhidrosis were produced for different chlorination times of Ag (5,10,15 and 30 min). This study aims to examine the performance of the produced electrodes against aging under two different storage conditions (KCl and NaCl solutions). For this purpose, the effects of aging and storage conditions on the electrodes aged for 5, 15, and 30 days were examined, and the potential differences between the produced electrodes and the reference electrode were measured. According to the results obtained, the electrodes stored in the NaCl solution were found to be more resistant to aging. In addition, the potential difference between these electrodes and the reference electrode was within acceptable limits and showed a high stability. This suggests that NaCl is the most suitable storage condition for the AgCl electrodes. After 5 days of aging in NaCl solution, the AgCl electrode was produced with a chlorination time of 5 min, and the potential difference with the reference electrode was measured as 8.40 mV. The potential difference between the AgCl electrodes produced and aged under the same conditions but stored in KCl solution during the aging period was measured as 100.10 mV. The chlorination times at which the potential difference between the AgCl electrodes and the reference electrode was the lowest were 15 min when stored in the NaCl solution and 30 min when stored in the KCl solution. The findings clarify the design principles of medical-grade electrodes and provide important outcomes for enhancing the reliability and consistency of iontophoresis-based therapies.
本研究制作了不同氯化时间(5、10、15、30 min)的AgCl电极,用于离子透入法治疗多汗症。本研究旨在考察制备的电极在两种不同的储存条件下(KCl和NaCl溶液)的抗老化性能。为此,研究了老化和储存条件对老化5、15和30天电极的影响,并测量了生产电极与参比电极之间的电位差。结果表明,在NaCl溶液中保存的电极具有更好的耐老化性能。此外,这些电极与参比电极之间的电位差在可接受的范围内,并显示出高的稳定性。这表明NaCl是最适合AgCl电极的储存条件。在NaCl溶液中陈化5天后,氯化时间为5 min的AgCl电极制成,测得其与参比电极的电位差为8.40 mV。在相同条件下生产的AgCl电极与老化过程中储存在KCl溶液中的AgCl电极之间的电位差为100.10 mV。氯化钠溶液中AgCl电极与参比电极的电位差最小的氯化时间为15 min, KCl溶液中为30 min。研究结果阐明了医用级电极的设计原则,并为提高基于离子电阻的治疗的可靠性和一致性提供了重要的结果。
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引用次数: 0
Influence laws of jump density on Stefan phase change model of thermal dissociation hydrate 跳跃密度对热解离水合物Stefan相变模型的影响规律
IF 3.4 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-17 DOI: 10.1016/j.jics.2026.102418
Mingchuan Li , Shuanshi Fan
For a one-dimensional slab hydrate reservoir, a generalized heat-conduction equation with velocity term was built. By solving the uniform divergence equation with a jump density, a Rankine-Hugoniot jump relation in general form was derive in detail. The Stefan's model in cubic form with respect to velocity term coupled at the dissociation interface was established, and the cubic term could often be ignored within the allowable error range of engineering. By substituting mass as a space variable into, and eliminating the velocity term in the heat conduction equation, the Stefan's model with jump density was transformed into a classical Stefan-like's model, and the analytical solution of this model could be obtained successfully. By an example, the influence laws of constant/jump density on the Stefan's model solution were compared and analysed, the temperature distribution and the interface position during the thermal dissociation hydrate were studied. It was discussed that the maximum error due to the jump density was 1.897 %, which was within the allowable error range for engineering applications.
针对一维平板水合物储层,建立了带速度项的广义热传导方程。通过求解具有跳跃密度的均匀散度方程,详细推导了一般形式的rankne - hugoniot跳跃关系。建立了分离界面处速度项耦合的三次Stefan模型,在工程允许误差范围内,三次项往往可以忽略不计。通过将质量作为空间变量代入热传导方程,并消去热传导方程中的速度项,将具有跳跃密度的Stefan模型转化为经典的类Stefan模型,成功地得到了该模型的解析解。通过算例,比较分析了恒定/跳跃密度对Stefan模型溶液的影响规律,研究了水合物热解离过程中的温度分布和界面位置。讨论了由跳变密度引起的最大误差为1.897%,在工程应用允许的误差范围内。
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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 : 2026-01-17 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":"2026-01-17","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
Integrative computational design of paracetamol based supramolecular cocrystals: Comparative DFT, surface characterization, docking, and dynamics toward therapeutic applications 基于扑热息痛的超分子共晶的综合计算设计:比较DFT、表面表征、对接和治疗应用的动力学
IF 3.4 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-17 DOI: 10.1016/j.jics.2026.102434
D. Shilpa, K. Vanitha, K. Sadasivam
Cocrystals are gaining momentum recent times for the purpose of modulating the physical and chemical properties of the chosen compounds along with the active pharmaceutical ingredient (API) which are dynamically accessible as a drug candidate in various pharmaceutical applications. The formation of heteromolecular H bond plays an important role in the design of the required cocrystal. In this article, three biomolecules such as ethanedioic acid, cis-butenedioic acid and propanedioic acid which are commonly known as oxalic acid (OX), maleic acid (MA) and malonic acid (MAL) are chosen to form cocrystal structures with the API compound tylenol (paracetamol) using quantum computations. Owing to the prompt pharmaceutical desires (antioxidant ability), suitable drug candidate of cocrystals are designed successfully by N–H⋯O and CO⋯H bonding interactions between PA with the foresaid biomolecules, appropriate for effective medicinal approaches by quantum mechanical studies at molecular levels.
近年来,为了调节所选化合物的物理和化学性质以及活性药物成分(API),共晶体正在获得势头,这些活性药物成分在各种药物应用中作为候选药物动态获取。异质氢键的形成对所需共晶的设计起着重要的作用。本文选择乙二酸、顺式丁烯二酸和丙二酸三种生物分子,即俗称草酸(OX)、马来酸(MA)和丙二酸(MAL),通过量子计算与原料药化合物泰诺(扑热息痛)形成共晶结构。由于迫切的药物需求(抗氧化能力),通过PA与上述生物分子之间的N-H⋯O和CO⋯H键相互作用,成功地设计了合适的共晶候选药物,适用于通过分子水平的量子力学研究有效的药物方法。
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引用次数: 0
Methane adsorption on cobalt-glutamate-based bio-metal-organic-framework for methane storage application 钴-谷氨酸盐基生物金属-有机骨架对甲烷的吸附及其甲烷储存应用
IF 3.4 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-17 DOI: 10.1016/j.jics.2026.102432
Awaludin Martin , Reza Asrian , Torridho Ricky , Fayza Yulia , Kyaw Thu , Arif Rahman , Tokumasu Takashi , N. Nasruddin , Bianca Natasha Prasetya
This study investigates Bio-Metal–Organic Frameworks (Bio-MOFs) based on cobalt-glutamate (Co-Glu) as a potential adsorbent for methane storage, offering insights into sustainable production pathways. The Bio-MOF Co-Glu, synthesized using l-glutamic acid, exhibits promising methane adsorption properties, with a maximum capacity of 0.12 kg/kg at 293 K and 1487 kPa. Although this falls below the U.S. Department of Energy's target of 0.5 kg/kg at 3.5 MPa, the material's favorable enthalpic properties allow for effective thermal management during adsorption, making it a competitive option for practical applications requiring thermal delicacy. The study compares ultrasonic synthesis of Bio-MOF Co-Glu with conventional solvothermal methods, finding that ultrasonic synthesis is more environmentally friendly and energy-efficient. A Cradle-to-Gate Life Cycle Assessment (LCA), conducted using GaBi Sphera and Ecoinvent 3.7, reveals that the production of the cobalt precursor is a major contributor to electricity consumption. However, by integrating renewable energy sources, such as photovoltaics (PV), the process could achieve a 27 % reduction in emissions. Sensitivity analysis suggests further improvements in adsorption performance through doping, ligand modifications, or utilizing mixed-metal frameworks. This work highlights Bio-MOF Co-Glu's potential as a sustainable methane adsorbent, offering pathways for optimization in energy storage applications aligned with green chemistry principles.
本研究研究了基于钴谷氨酸(Co-Glu)作为甲烷储存潜在吸附剂的生物金属有机框架(Bio-MOFs),为可持续生产途径提供了见解。以l-谷氨酸为原料合成的Bio-MOF Co-Glu具有良好的甲烷吸附性能,在293 K和1487 kPa条件下的最大吸附容量为0.12 kg/kg。虽然这低于美国能源部在3.5 MPa下0.5 kg/kg的目标,但该材料良好的焓特性允许在吸附过程中进行有效的热管理,使其成为需要热敏感性的实际应用的竞争选择。本研究将超声波合成Bio-MOF Co-Glu与传统的溶剂热法进行了比较,发现超声波合成更加环保和节能。使用GaBi Sphera和Ecoinvent 3.7进行的从摇篮到门的生命周期评估(LCA)显示,钴前体的生产是电力消耗的主要因素。然而,通过整合可再生能源,如光伏(PV),这一过程可以减少27%的排放量。灵敏度分析表明,通过掺杂、配体修饰或使用混合金属框架可以进一步改善吸附性能。这项工作强调了Bio-MOF Co-Glu作为可持续甲烷吸附剂的潜力,为符合绿色化学原则的储能应用优化提供了途径。
{"title":"Methane adsorption on cobalt-glutamate-based bio-metal-organic-framework for methane storage application","authors":"Awaludin Martin ,&nbsp;Reza Asrian ,&nbsp;Torridho Ricky ,&nbsp;Fayza Yulia ,&nbsp;Kyaw Thu ,&nbsp;Arif Rahman ,&nbsp;Tokumasu Takashi ,&nbsp;N. Nasruddin ,&nbsp;Bianca Natasha Prasetya","doi":"10.1016/j.jics.2026.102432","DOIUrl":"10.1016/j.jics.2026.102432","url":null,"abstract":"<div><div>This study investigates Bio-Metal–Organic Frameworks (Bio-MOFs) based on cobalt-glutamate (Co-Glu) as a potential adsorbent for methane storage, offering insights into sustainable production pathways. The Bio-MOF Co-Glu, synthesized using <span>l</span>-glutamic acid, exhibits promising methane adsorption properties, with a maximum capacity of 0.12 kg/kg at 293 K and 1487 kPa. Although this falls below the U.S. Department of Energy's target of 0.5 kg/kg at 3.5 MPa, the material's favorable enthalpic properties allow for effective thermal management during adsorption, making it a competitive option for practical applications requiring thermal delicacy. The study compares ultrasonic synthesis of Bio-MOF Co-Glu with conventional solvothermal methods, finding that ultrasonic synthesis is more environmentally friendly and energy-efficient. A Cradle-to-Gate Life Cycle Assessment (LCA), conducted using GaBi Sphera and Ecoinvent 3.7, reveals that the production of the cobalt precursor is a major contributor to electricity consumption. However, by integrating renewable energy sources, such as photovoltaics (PV), the process could achieve a 27 % reduction in emissions. Sensitivity analysis suggests further improvements in adsorption performance through doping, ligand modifications, or utilizing mixed-metal frameworks. This work highlights Bio-MOF Co-Glu's potential as a sustainable methane adsorbent, offering pathways for optimization in energy storage applications aligned with green chemistry principles.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102432"},"PeriodicalIF":3.4,"publicationDate":"2026-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023711","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
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Journal of the Indian Chemical Society
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