Journal of the Indian Chemical Society最新文献

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Bioethanol recovery and production using a pressure swing adsorption plant: Fault compensation and disturbance rejection by Fault-Tolerant MPC control 用变压吸附装置回收和生产生物乙醇:容错MPC控制的故障补偿和干扰抑制
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-15 DOI: 10.1016/j.jics.2025.101886
Felipe D.J. Sorcia-Vázquez , Jesse Y. Rumbo-Morales , Gerardo Ortiz-Torres , Carlos Alberto Torres-Cantero , Moises Ramos-Martinez , Mario A. Juárez , Mayra G. Mena-Enriquez , Estela Sarmiento-Bustos , Manuela Calixto-Rodriguez , Maria A. López-Osorio
{"title":"Bioethanol recovery and production using a pressure swing adsorption plant: Fault compensation and disturbance rejection by Fault-Tolerant MPC control","authors":"Felipe D.J. Sorcia-Vázquez ,&nbsp;Jesse Y. Rumbo-Morales ,&nbsp;Gerardo Ortiz-Torres ,&nbsp;Carlos Alberto Torres-Cantero ,&nbsp;Moises Ramos-Martinez ,&nbsp;Mario A. Juárez ,&nbsp;Mayra G. Mena-Enriquez ,&nbsp;Estela Sarmiento-Bustos ,&nbsp;Manuela Calixto-Rodriguez ,&nbsp;Maria A. López-Osorio","doi":"10.1016/j.jics.2025.101886","DOIUrl":"10.1016/j.jics.2025.101886","url":null,"abstract":"<div><div>Bioethanol is obtained from distillates or processes for separating carbohydrates or compounds present in various organic raw materials (cereals or crops with high sugar content, such as beets); these can be third-generation to avoid affecting food sovereignty. This biofuel obtained from sugarcane bagasse represents 70% fewer emissions than fossil fuels. However, obtaining this biofuel requires advanced technological processes. An advanced process that can be used for this goal is the Pressure Swing Adsorption (PSA) method. This work focuses on producing bioethanol used as a fuel or oxygenating additive, complying with international purity criteria. This work aims to implement robust controllers that can keep the desired purity stable (above 99% wt of ethanol), attenuate disturbances in the feeding, and reduce the effect of faults in the operational valves. The productivity generated by these controllers goes from 59.09 to 59.20 kmol with a bioethanol recovery of 73.62% to 73.79%, using an energy efficiency of 60.10% to 60.30%. These results imply the attenuation of combined disturbances and the reduction of the effect of multiple faults in the supply valve, as well as trajectory changes to achieve a purity of 99.60% wt of ethanol.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101886"},"PeriodicalIF":3.2,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653368","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
Electron transfer oxidation kinetics of copper (II) catalyzed reaction between lysine and HCF (III): An experimental and theoretical approach 铜(II)催化赖氨酸和HCF (III)反应的电子转移氧化动力学:实验和理论方法
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-15 DOI: 10.1016/j.jics.2025.101931
Akta Yadav , Asha Rolaniya , Priyanka Jain , Riya Sailani
{"title":"Electron transfer oxidation kinetics of copper (II) catalyzed reaction between lysine and HCF (III): An experimental and theoretical approach","authors":"Akta Yadav ,&nbsp;Asha Rolaniya ,&nbsp;Priyanka Jain ,&nbsp;Riya Sailani","doi":"10.1016/j.jics.2025.101931","DOIUrl":"10.1016/j.jics.2025.101931","url":null,"abstract":"<div><div>Extensive research has been conducted on the copper (II) catalyzed oxidation reaction between lysine and hexacyanoferrate (III) in basic media. The equation k<sub>obs</sub> = a + b[OH<sup>−</sup>] describes how the medium affects this reaction, which has first-order kinetics for both reactants and Cu (II). As the ionic strength rises, so does the rate of reaction. The thermodynamic and activation parameters were precisely ascertained by applying the Arrhenius and Eyring equations. A thorough spectral analysis was used to establish the outcome products during reaction. Using Taft's and Swain's multiparametric equations, which provide light on solvent effects, the behavior of the reaction in different organic solvents was also investigated.</div><div>Remarkably, Kamlet-Taft's solvatochromic parameters (α, β, π∗) and the rate constants exhibited a substantial association, underscoring the important influence of solvent characteristics on reaction kinetics. Nevertheless, it was discovered that the reaction constants were not significantly affected by solute-solvent interactions.</div><div>Density Functional Theory (DFT) computations at the B3LYP/6–311∗g (d,p) level further confirm the reaction mechanism that has been hypothesized based on the kinetic observations. The suggested mechanism is strongly supported by the computational results, which demonstrate a significant correlation between the activation energy barriers and the reactivity trends shown in the kinetic studies.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101931"},"PeriodicalIF":3.2,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665939","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
Novel hybrids-based quinazolinone: Synthesis, characterization, in vitro and in silico antibacterial investigations 新型杂合喹唑啉酮:合成、表征、体外及硅片抗菌研究
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-15 DOI: 10.1016/j.jics.2025.101934
Ayoub Mouhib , Fatimazahra Kadiri , Imane Yamari , Bouchra Es-Sounni , Houria Raji , Abdelmoula El Abbouchi , Saïd El Kazzouli , Fatima Chegdani , Mohamed El Yazidi , Noureddine Mazoir , Samir Chtita , Mohamed Bakhouch
{"title":"Novel hybrids-based quinazolinone: Synthesis, characterization, in vitro and in silico antibacterial investigations","authors":"Ayoub Mouhib ,&nbsp;Fatimazahra Kadiri ,&nbsp;Imane Yamari ,&nbsp;Bouchra Es-Sounni ,&nbsp;Houria Raji ,&nbsp;Abdelmoula El Abbouchi ,&nbsp;Saïd El Kazzouli ,&nbsp;Fatima Chegdani ,&nbsp;Mohamed El Yazidi ,&nbsp;Noureddine Mazoir ,&nbsp;Samir Chtita ,&nbsp;Mohamed Bakhouch","doi":"10.1016/j.jics.2025.101934","DOIUrl":"10.1016/j.jics.2025.101934","url":null,"abstract":"<div><div>Quinazoline-4(3<em>H</em>)-one derivatives constitute a promising class of heterocyclic skeletons with broad pharmacological potential due to their ability to interact with various biological targets such as protein kinases, receptors, and enzymes. In this study, a series of new quinazoline-4(3<em>H</em>)-one-acetamide hybrids was synthesized by N-alkylation reaction, combining these pharmacophores known for their potent bioactivities. The structures of the synthesized compounds were confirmed by infrared spectroscopy (IR), nuclear magnetic resonance (NMR), and high-resolution mass spectrometry (HRMS). The antibacterial activity of the hybrids was evaluated <em>in vitro</em> against five pathogenic bacterial strains: <em>Escherichia coli</em>, <em>Pseudomonas aeruginosa</em>, <em>Staphylococcus aureus</em>, <em>Salmonella enterica</em>, and <em>Bacillus subtilis</em>. Several of the synthesized hybrids demonstrated promising antibacterial effects, with compounds <strong>3b</strong>, <strong>3h</strong>, and <strong>3f</strong> exhibiting the most significant activity. <em>In silico</em> studies, including molecular docking simulations, ADMET predictions, and molecular dynamics simulations, corroborated these results by revealing strong binding affinities and favorable pharmacokinetic profiles. Overall, the results suggest that the synthesized quinazolinone-acetamide hybrids, particularly compounds <strong>3b</strong>, <strong>3h</strong>, and <strong>3f</strong>, show potential as effective antibacterial agents.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101934"},"PeriodicalIF":3.2,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144702435","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
Synthesis, characterization and biological investigations of novel phenylthiosemicarbazones 新型苯硫代氨基脲类化合物的合成、表征及生物学研究
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-15 DOI: 10.1016/j.jics.2025.101933
Shivani B. Malap, Raju M. Patil
{"title":"Synthesis, characterization and biological investigations of novel phenylthiosemicarbazones","authors":"Shivani B. Malap,&nbsp;Raju M. Patil","doi":"10.1016/j.jics.2025.101933","DOIUrl":"10.1016/j.jics.2025.101933","url":null,"abstract":"<div><div>In this study the synthesis of novel Phenylthiosemicarbazones were obtained via condensation reaction of 4-Phenylthiosemicarbazide and p–substituted Isonitrosoacetophenones. The structural elucidation have been carried on the basis of Elemental analysis, UV–Visible, <sup>1</sup>H NMR, <sup>13</sup>C NMR, FTIR and Mass spectral studies. The antimicrobial inhibitory action of the present compounds assessed against selected bacterial and fungal strains. Additionally, the Brine Shrimp Lethality Test (BSLT) has been used to screen these compounds for cytotoxic activity by determining the LC50 value. The obtained LC50 value of compounds L1-L6 was found to be &lt; 1000 ppm. The synthesized compounds exhibit toxicity towards Artemia Salina Leach larvae and are believed to possess anticancer properties, Compound L5 demonstrated the highest level of toxicity, with an LC50 value of 51.65 mg/L. Anticancer screening was determined against triple negative human breast cancer cell line MDA-MB-231. In vitro cytotoxicity of the compounds was evaluated relative to paclitaxel using an MTT assay.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101933"},"PeriodicalIF":3.2,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653366","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
Tuning structural and microstrain features in Ni–Co substituted spinel ferrite nanoparticles for high-rate and stable pseudocapacitive energy storage Ni-Co取代尖晶石铁氧体纳米颗粒高速率稳定赝电容储能的调谐结构和微应变特征
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-15 DOI: 10.1016/j.jics.2025.101932
Saheed A. Adewinbi , Ghadah M. Al-Senani , Vusani M. Maphiri , Olamide A. Akintayo , Abigail T. Olaoluwa , Salhah D. Al-Qahtani , Lukman O. Animasahun , Ncholu Manyala
{"title":"Tuning structural and microstrain features in Ni–Co substituted spinel ferrite nanoparticles for high-rate and stable pseudocapacitive energy storage","authors":"Saheed A. Adewinbi ,&nbsp;Ghadah M. Al-Senani ,&nbsp;Vusani M. Maphiri ,&nbsp;Olamide A. Akintayo ,&nbsp;Abigail T. Olaoluwa ,&nbsp;Salhah D. Al-Qahtani ,&nbsp;Lukman O. Animasahun ,&nbsp;Ncholu Manyala","doi":"10.1016/j.jics.2025.101932","DOIUrl":"10.1016/j.jics.2025.101932","url":null,"abstract":"<div><div>This study investigates Ni<sup>2+</sup>/Co<sup>2+</sup> substitution effects on microstructure of spinel ferrite [Ni<sub>1-y</sub>Co<sub>y</sub>Fe<sub>2</sub>O<sub>4</sub> (0 ≤ y ≤ 1)] composite nanoparticles, prepared by sol-gel driven hydrolysis. Electron microscopy studies revealed the formations of uniformly distributed nanostructures with agglomerated and strongly interconnected tetragonal grains. X-ray diffraction (XRD) study confirmed the formation of single-phase cubic spinel structured nanocrystals in all compositions, with inconsistent variations of the lattice parameter and crystallite size as the Ni<sup>2+</sup>/Co<sup>2+</sup> ratio changes. The Raman spectra revealed additional vibrational modes which confirmed the localized symmetry distortions, that could have occurred as a result of ionic radius mismatch of Ni<sup>2+</sup>/Co<sup>2+</sup>/Fe<sup>3+</sup> cations at the octahedral sites. The vibrational stretching of metal-oxygen bond within the tetrahedral and octahedral sites were validated from infrared (FTIR) study. Charge storage studies also indicates that although, substituting Ni<sup>2+</sup> with Co<sup>2+</sup> in ferrite compounds can enhance electron hopping by occupying the octahedra B-sites, however, excessive Co content can create severe structural distortion by increasing the interplanar d-spacing, which reduces active sites and lowers electrical conductivity response. Thus, with its high specific capacity/capacitance (70.28 mAh g<sup>−1</sup>/632.4 Fg<sup>-1</sup>) at 0.5A/g, outstanding rate capability, exceptional cycling stability, and low charge transfer resistance, Ni<sub>0.5</sub>Co<sub>0.5</sub>Fe<sub>2</sub>O<sub>4</sub> showed superior electrochemical performance among the Ni<sub>1-y</sub>Co<sub>y</sub>Fe<sub>2</sub>O<sub>4</sub> series, making it a suitable material for advanced energy storage applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101932"},"PeriodicalIF":3.2,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144679787","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 and characterization of Fe2O3 nanoparticles coated with chitosan and folic acid for biomedical applications 壳聚糖和叶酸包覆纳米Fe2O3的制备与表征
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-14 DOI: 10.1016/j.jics.2025.101909
Ravi Kant Kushwaha , Uzma Noor Shah , Vishal Sandhwar , Sakshi Pandey , Indumathi Thangavelu , AbdulAziz A. AlGhamdi , Srinivas Tadepalli
{"title":"Development and characterization of Fe2O3 nanoparticles coated with chitosan and folic acid for biomedical applications","authors":"Ravi Kant Kushwaha ,&nbsp;Uzma Noor Shah ,&nbsp;Vishal Sandhwar ,&nbsp;Sakshi Pandey ,&nbsp;Indumathi Thangavelu ,&nbsp;AbdulAziz A. AlGhamdi ,&nbsp;Srinivas Tadepalli","doi":"10.1016/j.jics.2025.101909","DOIUrl":"10.1016/j.jics.2025.101909","url":null,"abstract":"<div><div>Polymeric inorganic nanoparticles have emerged as promising nanomedicines due to their unique properties, offering enhanced antibacterial and anticancer effects. Thus, the study focus on the synthesis of Fe<sub>2</sub>O<sub>3</sub> and Fe<sub>2</sub>O<sub>3</sub> coated with chitosan and folic acid nanoparticles (Fe<sub>2</sub>O<sub>3</sub>-CS-FA NPs) mediated by <em>Tagetes erecta (T. erecta)</em> extract and assess their biological effects. The synthesized NPs are analysed by various characterisation techniques. FTIR spectroscopy of Fe<sub>2</sub>O<sub>3</sub> and Fe<sub>2</sub>O<sub>3</sub> -CS-FA NPs revealed characteristic peaks corresponding to Fe<sub>2</sub>O<sub>3</sub>, chitosan, and folic acid molecules. The XRD pattern confirmed the successful synthesis of Fe<sub>2</sub>O<sub>3</sub> NPs and Fe<sub>2</sub>O<sub>3</sub> -CS-FA NPs, indicating a rhombohedral structure. FESEM demonstrated spherical structures for both Fe<sub>2</sub>O<sub>3</sub> and Fe<sub>2</sub>O<sub>3</sub> -CS-FA NPs. Antimicrobial activity was assessed against various pathogens using the disk diffusion method, showing that Fe<sub>2</sub>O<sub>3</sub>-CS-FA NPs demonstrated superior antibacterial activity compared to Fe<sub>2</sub>O<sub>3</sub> NPs. In terms of antioxidant activity, Fe<sub>2</sub>O<sub>3</sub> -CS-FA NPs showed the highest scavenging activity against DPPH, outperforming Fe<sub>2</sub>O<sub>3</sub> NPs. The anticancer activity of both Fe<sub>2</sub>O<sub>3</sub> NPs and Fe<sub>2</sub>O<sub>3</sub> -CS-FA NPs was tested against the HCT-116 human colon cancer cell line, where Fe<sub>2</sub>O<sub>3</sub> -CS-FA NPs demonstrated greater anticancer activity with an IC50 value of 10.2 μg/mL compared to Fe<sub>2</sub>O<sub>3</sub> at 13.8 μg/mL. Based on the findings of this research, there is a strong indication that Fe<sub>2</sub>O<sub>3</sub> -CS-FA NPs hold significant potential as a nanomaterial well-suited for advanced biomedical applications in the industry.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101909"},"PeriodicalIF":3.2,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663441","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
Production and characterization of ora-pro-nóbis and agar-agar based edible leathers (Snack-films): a new plant-based food option ora-pro-nóbis和琼脂基可食用皮革(零食薄膜)的生产和表征:一种新的植物性食品选择
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-14 DOI: 10.1016/j.jics.2025.101936
Tiago de Freitas Pereira , Rosemary Aparecida de Carvalho , Cristiana Maria Pedroso Yoshida , Rodrigo Henrique dos Santos Garcia , Pricila Veiga-Santos , Maria Luisa Gonçalves Agneis , Fábio Rodrigues Ferreira Seiva , Silvia Maria Martelli , Danielle Marques Vilela , Vitor Augusto dos Santos Garcia
{"title":"Production and characterization of ora-pro-nóbis and agar-agar based edible leathers (Snack-films): a new plant-based food option","authors":"Tiago de Freitas Pereira ,&nbsp;Rosemary Aparecida de Carvalho ,&nbsp;Cristiana Maria Pedroso Yoshida ,&nbsp;Rodrigo Henrique dos Santos Garcia ,&nbsp;Pricila Veiga-Santos ,&nbsp;Maria Luisa Gonçalves Agneis ,&nbsp;Fábio Rodrigues Ferreira Seiva ,&nbsp;Silvia Maria Martelli ,&nbsp;Danielle Marques Vilela ,&nbsp;Vitor Augusto dos Santos Garcia","doi":"10.1016/j.jics.2025.101936","DOIUrl":"10.1016/j.jics.2025.101936","url":null,"abstract":"<div><div>The present study aimed to produce and characterize edible leathers based on ora-pro-nóbis leaf puree (OLP), with concentrations ranging from 30 to 60 g/100 g of ELFM (edible leather forming mass) and agar-agar (3 g/100 g ELFM), using the tape casting technique. The edible leathers were dried in an oven and evaluated for their physicochemical parameters (Aw, moisture, pH, protein content, and hygroscopicity), optical properties (color and browning index), structural characteristics (thickness and SEM), mechanical properties, and spectroscopic profile (NMR). Regardless of the OLP concentration used, it was possible to form leathers from ora-pro-nóbis leaves and agar-agar. Color characteristics were not significantly affected in terms of lightness (L) and chroma a. However, significant differences were observed for chroma b∗ and C∗. The physicochemical stability of the leathers was confirmed by their low water activity (&lt;0.8) and moisture content (&lt;7.8 %). Increasing OLP levels resulted in higher protein content (6.8–8.9 g/100 g w.b.) and thickness (0.3–0.5 mm), which positively impacted puncture resistance and indicated a more cohesive structure. SEM analysis revealed heterogeneous surfaces and internal structures, with discontinuity zones attributed to compounds in the OLP. NMR results confirmed the presence of hemicellulose, lignin, cellulose, and amino acids, reinforcing the nutritional value of the leathers. Additionally, total phenolic content (680–830 mg GAE/g edible leathers) and ABTS•+ (1.272–1.499 μmol Trolox eq./100 g edible leathers) increased with higher OLP content, demonstrating the product’s functional potential. The incorporation of ora-pro-nóbis puree into edible leather formulations contributed to improvements in the nutritional, functional, and structural aspects of the final product. Thus, the developed edible leathers are a promising alternative for using non-conventional vegetables, contributing to innovation in functional and sustainable food products.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101936"},"PeriodicalIF":3.2,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144672624","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
Synergistic insights into rare earth element affinity with unburned carbon in coal ash: A DFT mechanistic exploration 稀土元素与煤灰中未燃碳亲和的协同效应:DFT机制探索
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-14 DOI: 10.1016/j.jics.2025.101929
Mohd Danish Khan , Sonam Shakya , Tuan Lai Quang , YoungJu Song , Ji Whan Ahn
{"title":"Synergistic insights into rare earth element affinity with unburned carbon in coal ash: A DFT mechanistic exploration","authors":"Mohd Danish Khan ,&nbsp;Sonam Shakya ,&nbsp;Tuan Lai Quang ,&nbsp;YoungJu Song ,&nbsp;Ji Whan Ahn","doi":"10.1016/j.jics.2025.101929","DOIUrl":"10.1016/j.jics.2025.101929","url":null,"abstract":"<div><div>Rare earth elements (REEs) are vital but scarce, requiring alternative recovery methods. This study examines REE interaction with unburned carbon in coal fly ash (CFA). Flotation experiments isolated ∼24 wt% unburned carbon, enriched with heavy and critical REEs (HREEs and CREEs). Advanced analyses (XRF, XRD, TEM) confirmed 323 ppm REEs in the carbon matrix. Density functional theory (DFT) simulations revealed selective REE adsorption on carbon's functional groups. Findings suggest unburned carbon's strong affinity for HREEs and CREEs, presenting a sustainable REE recovery route from CFA and enhancing its role in resource recycling and environmental remediation.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101929"},"PeriodicalIF":3.2,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653270","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
Decolorization of Rhodamine B using activated sodium percarbonate by ultrasound and MgMn2O4 spinel nanoparticles 超声波和MgMn2O4尖晶石纳米颗粒对罗丹明B的脱色研究
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-13 DOI: 10.1016/j.jics.2025.101918
Yurii Sukhatskiy , Mariana Shepida , Martyn Sozanskyi , Zenovii Znak , Parag Ratnakar Gogate
{"title":"Decolorization of Rhodamine B using activated sodium percarbonate by ultrasound and MgMn2O4 spinel nanoparticles","authors":"Yurii Sukhatskiy ,&nbsp;Mariana Shepida ,&nbsp;Martyn Sozanskyi ,&nbsp;Zenovii Znak ,&nbsp;Parag Ratnakar Gogate","doi":"10.1016/j.jics.2025.101918","DOIUrl":"10.1016/j.jics.2025.101918","url":null,"abstract":"<div><div>The current work demonstrates the effectiveness of the simultaneous activation of sodium percarbonate (SPC) by ultrasound (US) and MgMn<sub>2</sub>O<sub>4</sub> spinel nanoparticles for the efficient decolorization of the Rhodamine B (Rh B) dye. MgMn<sub>2</sub>O<sub>4</sub> spinel nanocatalyst was synthesized using the co-precipitation approach in the presence of ultrasound, followed by subsequent characterization using XRD, SEM, and FTIR analysis. The effect of several factors, such as SPC concentration, pH, catalyst dosage, and specific power of US, on the decolorization of Rh B has been studied. Experimental results demonstrated that Rh B (initial concentration in aqueous solution – 0.209 mM) could be efficiently decolorized (98 % in 60 min) by the US/MgMn<sub>2</sub>O<sub>4</sub>/SPC system. The best conditions for the Rh B decolorization were obtained as pH of 3, the initial SPC concentration of 5 mM, catalyst loading of 1.0 g/L, and the specific power of US of 51 W/L. Scavenging experiments elucidated that HO<sup>•</sup> and <sup>1</sup>O<sub>2</sub> played a dominant role in the decolorization of Rh B using the US/MgMn<sub>2</sub>O<sub>4</sub>/SPC process. The synthesized MgMn<sub>2</sub>O<sub>4</sub> spinel nanocatalyst showed excellent reusability for recycle (92.3 % removal of Rh B after four cycles).</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101918"},"PeriodicalIF":3.2,"publicationDate":"2025-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653269","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
Novel bimetallic organic frameworks of Cu/Ni-BTC for enhanced remediation of methylene blue from aqueous medium 新型Cu/Ni-BTC双金属有机骨架对水中亚甲基蓝的强化修复
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-12 DOI: 10.1016/j.jics.2025.101905
Saima Momin, Tahira Mahmood, Abid Ullah, Rahmat Ali
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