Pub Date : 2026-03-01Epub Date: 2026-01-28DOI: 10.1016/j.jics.2026.102452
Fatma İrem Şahin , Yiğitalp Okumuş , Nil Acaralı
The present study focused on the development and balanced in-range displacement optimization of multifunctional epoxy-based hybrid coatings reinforced with graphene, boron carbide, zinc borate, and organic fibers. A Box-Behnken experimental design was applied to evaluate the individual and interactive effects of additive ratios on displacement behaviour under three-point bending. The primary objective was to maintain stable mechanical performance by keeping displacement within an application driven target window rather than maximizing/minimizing a single metric. A total of 29 experimental runs were conducted with four variables at three levels. The optimum formulation was determined with nano additives as 0.5 wt% graphene, 0.5 wt% B4C, 1.0 wt% zinc borate, and 0.5 wt% organic fiber. The model showed high predictive reliability with R2 = 0.9926, adjusted R2 = 0.9852, and predicted R2 = 0.9685. Thermal analysis via TG-DTA demonstrated that the optimized coating exhibited a main degradation point at 317 °C. FT-IR analysis confirmed the chemical integration of the additives through characteristic peaks. SEM images showed a homogeneously dispersed microstructure with minimal agglomeration. These results indicated that the proposed composite system delivers balanced displacement within the target range while preserving load support and structural integrity, together with improved thermal stability, providing an opportunity for high performance engineering applications.
{"title":"Displacement behaviour in nano-modified epoxy coatings: A Box-Behnken approach","authors":"Fatma İrem Şahin , Yiğitalp Okumuş , Nil Acaralı","doi":"10.1016/j.jics.2026.102452","DOIUrl":"10.1016/j.jics.2026.102452","url":null,"abstract":"<div><div>The present study focused on the development and balanced in-range displacement optimization of multifunctional epoxy-based hybrid coatings reinforced with graphene, boron carbide, zinc borate, and organic fibers. A Box-Behnken experimental design was applied to evaluate the individual and interactive effects of additive ratios on displacement behaviour under three-point bending. The primary objective was to maintain stable mechanical performance by keeping displacement within an application driven target window rather than maximizing/minimizing a single metric. A total of 29 experimental runs were conducted with four variables at three levels. The optimum formulation was determined with nano additives as 0.5 wt% graphene, 0.5 wt% B<sub>4</sub>C, 1.0 wt% zinc borate, and 0.5 wt% organic fiber. The model showed high predictive reliability with R<sup>2</sup> = 0.9926, adjusted R<sup>2</sup> = 0.9852, and predicted R<sup>2</sup> = 0.9685. Thermal analysis via TG-DTA demonstrated that the optimized coating exhibited a main degradation point at 317 °C. FT-IR analysis confirmed the chemical integration of the additives through characteristic peaks. SEM images showed a homogeneously dispersed microstructure with minimal agglomeration. These results indicated that the proposed composite system delivers balanced displacement within the target range while preserving load support and structural integrity, together with improved thermal stability, providing an opportunity for high performance engineering applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102452"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081498","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}
Pub Date : 2026-03-01Epub Date: 2026-02-09DOI: 10.1016/j.jics.2026.102474
Nazym A. Alzhapparova , Svetlana Yu. Panshina , Marat K. Ibrayev , Eugene V. Babaev , Dmitry E. Shybanov
Pyrazole (1,2-diazole) derivatives are critical five-membered nitrogen heterocycles widely utilized in medicine, agriculture, and materials science due to their diverse biological activities, including antibacterial, analgesic, and anticancer properties. While N-substituted pyrazoles are pharmacologically significant, the synthesis and toxicological profiles of N-(β-oxoethyl)pyrazoles remain insufficiently explored.
In this work, a series of new N-(β-oxoethyl)pyrazole derivatives were prepared in 38–92% yields, while two synthetic routes for the N-acylalkylation of pyrazoles were optimized using aliphatic and aromatic α-bromoketones. The first approach involves the isolation of intermediate pyrazolium salts, while the second utilizes a more efficient one-pot method with K2CO3 for in situ hydrogen bromide neutralization.
The structure of the obtained products, including previously undescribed compounds was characterized via IR, NMR, GC-MS, and additionally N-Pivaloyl derivative was characterized by X-ray diffraction (XRD). Mass spectrometry identified characteristic fragmentation patterns (m/z 28 NHCH+ and m/z 41 NHCCH+) unique to the pyrazole ring cleavage.
Cytotoxicity of N-(β-oxoethyl)pyrazoles on Artemia Salina was studied, where it was demonstrated a clear structure-activity relationship (SAR), where that cytotoxicity depends on the type of substituents: donor substituents on the pyrazole ring and pinacolone moieties reduced cytotoxicity, while phenyl substituents and phenacyl groups increased it. Thus, the optimized synthetic routes and the established structure-activity relationship provide a robust basis for the molecular design of pyrazole-containing agents.
{"title":"Molecular design and biological efficacy: Synthesis of N-(β-oxoethyl)pyrazole derivatives and analysis of their structure-cytotoxicity relationship","authors":"Nazym A. Alzhapparova , Svetlana Yu. Panshina , Marat K. Ibrayev , Eugene V. Babaev , Dmitry E. Shybanov","doi":"10.1016/j.jics.2026.102474","DOIUrl":"10.1016/j.jics.2026.102474","url":null,"abstract":"<div><div>Pyrazole (1,2-diazole) derivatives are critical five-membered nitrogen heterocycles widely utilized in medicine, agriculture, and materials science due to their diverse biological activities, including antibacterial, analgesic, and anticancer properties. While N-substituted pyrazoles are pharmacologically significant, the synthesis and toxicological profiles of N-(β-oxoethyl)pyrazoles remain insufficiently explored.</div><div>In this work, a series of new N-(β-oxoethyl)pyrazole derivatives were prepared in 38–92% yields, while two synthetic routes for the N-acylalkylation of pyrazoles were optimized using aliphatic and aromatic α-bromoketones. The first approach involves the isolation of intermediate pyrazolium salts, while the second utilizes a more efficient <em>one-pot</em> method with K<sub>2</sub>CO<sub>3</sub> for <em>in situ</em> hydrogen bromide neutralization.</div><div>The structure of the obtained products, including previously undescribed compounds was characterized via IR, NMR, GC-MS, and additionally N-Pivaloyl derivative was characterized by X-ray diffraction (XRD). Mass spectrometry identified characteristic fragmentation patterns (<em>m/z</em> 28 NH<img>CH<sup>+</sup> and <em>m/z</em> 41 NH<img>C<img>CH<sup>+</sup>) unique to the pyrazole ring cleavage.</div><div>Cytotoxicity of N-(β-oxoethyl)pyrazoles on <em>Artemia Salina</em> was studied, where it was demonstrated a clear structure-activity relationship (SAR), where that cytotoxicity depends on the type of substituents: donor substituents on the pyrazole ring and pinacolone moieties reduced cytotoxicity, while phenyl substituents and phenacyl groups increased it. Thus, the optimized synthetic routes and the established structure-activity relationship provide a robust basis for the molecular design of pyrazole-containing agents.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102474"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171895","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}
Pub Date : 2026-03-01Epub Date: 2026-02-09DOI: 10.1016/j.jics.2026.102478
Dalal N. Alhilfi , Kahtan A. Mohammed , Alaa S. Al-kabbi
Silver-doped CdSe (CdSe: Ag) thin films were prepared by chemical precipitation to investigate the effects of silver doping (1, 2, and 3 wt%) on their properties and potential applications in electrochemical systems. FESEM analysis revealed that a low Ag content (1%) resulted in uniform spherical nanoparticles with enhanced crystallinity, whereas higher Ag concentrations led to lattice distortions and particle agglomeration. XRD confirmed the coexistence of hexagonal and cubic phases, with slight modifications owing to Ag incorporation. The electrical conductivity increased from 8.62 × 10−5 to 2.43 × 10−4 S/cm as the Ag content increased, while the energy activation decreased. Electrochemical impedance spectroscopy revealed a decrease in resistance and an increase in capacitance under illumination, indicating enhanced charge-carrier dynamics. Galvanostatic charge-discharge measurements demonstrated a high specific capacitance of 413.22 F/g and an energy density of 36.64 Wh/kg at a low current density, with a stable performance observed at higher current densities. Photoelectrochemical tests showed an increase in photocurrent density from 1.61 to 3.08 mA/cm2 upon addition of Ag nanoparticles. These results confirm the potential of CdSe: Ag as a promising material for Photoelectrochemical cells and energy storage applications, underscoring the effective role of doping in improving performance.
{"title":"CdSe: Ag - An advanced semiconductor material for next-generation energy storage and photochemical applications","authors":"Dalal N. Alhilfi , Kahtan A. Mohammed , Alaa S. Al-kabbi","doi":"10.1016/j.jics.2026.102478","DOIUrl":"10.1016/j.jics.2026.102478","url":null,"abstract":"<div><div>Silver-doped CdSe (CdSe: Ag) thin films were prepared by chemical precipitation to investigate the effects of silver doping (1, 2, and 3 wt%) on their properties and potential applications in electrochemical systems. FESEM analysis revealed that a low Ag content (1%) resulted in uniform spherical nanoparticles with enhanced crystallinity, whereas higher Ag concentrations led to lattice distortions and particle agglomeration. XRD confirmed the coexistence of hexagonal and cubic phases, with slight modifications owing to Ag incorporation. The electrical conductivity increased from 8.62 × 10<sup>−5</sup> to 2.43 × 10<sup>−4</sup> S/cm as the Ag content increased, while the energy activation decreased. Electrochemical impedance spectroscopy revealed a decrease in resistance and an increase in capacitance under illumination, indicating enhanced charge-carrier dynamics. Galvanostatic charge-discharge measurements demonstrated a high specific capacitance of 413.22 F/g and an energy density of 36.64 Wh/kg at a low current density, with a stable performance observed at higher current densities. Photoelectrochemical tests showed an increase in photocurrent density from 1.61 to 3.08 mA/cm<sup>2</sup> upon addition of Ag nanoparticles. These results confirm the potential of CdSe: Ag as a promising material for Photoelectrochemical cells and energy storage applications, underscoring the effective role of doping in improving performance.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102478"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171902","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}
Pub Date : 2026-03-01Epub Date: 2026-02-04DOI: 10.1016/j.jics.2026.102450
Manasi S. Gambhire , Shivaji R. Labhade , Sharad S. Gaikwad , Samin A. Shaikh
Polyaniline-Manganese Dioxide (PANI-MnO2) composite thick films with varying polyaniline concentrations (1-11 wt %) were successfully developed by the screen-printing technique for gas sensing of ethanol. The structural, morphological and optical properties of the prepared films were systematically investigated using XRD, FESEM, EDX, FTIR, and UV-Vis spectroscopy. XRD analysis confirmed the coexistence of tetragonal MnO2 (JCPDS No. 24-0735) and orthorhombic PANI (JCPDS No. 53-1891) while the crystallite size was found to vary between 22 and 23 nm reaching a minimum of 22.12 nm for the 3 wt % PANI–MnO2. FESEM images revealed a highly porous surface morphology with uniformly distributed nanoparticles and the specific surface area was highest (9.11 m2/g) for the 3 wt % sample. FTIR spectra verified the presence of Mn–O vibrations and characteristic PANI bands, confirming strong chemical interaction between PANI and MnO2. Optical studies showed a decrease in band gap energy from 3.07 eV (1 wt %) to 2.68 eV (3 wt %), improving charge carrier mobility and interfacial conductivity. 3 wt % PANI-MnO2 film showing the maximum response of 91.68% at 60 °C for 400 ppm ethanol, and recovery times of 11 s and 53 s, respectively. The developed PANI–MnO2 thick films sensor exhibited excellent selectivity, reproducibility and long-term stability indicate for low-temperature ethanol gas sensor.
{"title":"Synthesis and development of polyaniline-manganese dioxide composite thick films for acute detection of ethanol gas","authors":"Manasi S. Gambhire , Shivaji R. Labhade , Sharad S. Gaikwad , Samin A. Shaikh","doi":"10.1016/j.jics.2026.102450","DOIUrl":"10.1016/j.jics.2026.102450","url":null,"abstract":"<div><div>Polyaniline-Manganese Dioxide (PANI-MnO<sub>2</sub>) composite thick films with varying polyaniline concentrations (1-11 wt %) were successfully developed by the screen-printing technique for gas sensing of ethanol. The structural, morphological and optical properties of the prepared films were systematically investigated using XRD, FESEM, EDX, FTIR, and UV-Vis spectroscopy. XRD analysis confirmed the coexistence of tetragonal MnO<sub>2</sub> (JCPDS No. 24-0735) and orthorhombic PANI (JCPDS No. 53-1891) while the crystallite size was found to vary between 22 and 23 nm reaching a minimum of 22.12 nm for the 3 wt % PANI–MnO<sub>2</sub>. FESEM images revealed a highly porous surface morphology with uniformly distributed nanoparticles and the specific surface area was highest (9.11 m<sup>2</sup>/g) for the 3 wt % sample. FTIR spectra verified the presence of Mn–O vibrations and characteristic PANI bands, confirming strong chemical interaction between PANI and MnO<sub>2</sub>. Optical studies showed a decrease in band gap energy from 3.07 eV (1 wt %) to 2.68 eV (3 wt %), improving charge carrier mobility and interfacial conductivity. 3 wt % PANI-MnO<sub>2</sub> film showing the maximum response of 91.68% at 60 °C for 400 ppm ethanol, and recovery times of 11 s and 53 s, respectively. The developed PANI–MnO<sub>2</sub> thick films sensor exhibited excellent selectivity, reproducibility and long-term stability indicate for low-temperature ethanol gas sensor.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102450"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171969","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}
Pub Date : 2026-03-01Epub Date: 2026-02-07DOI: 10.1016/j.jics.2026.102469
Jasim I. Humadi , Wadood T. Mohammed
Synergistic multi-oxide coated functionalized activated carbonaceous (SMOC/FAC) catalyst synthesized by wet impregnation strategy and characterized utilizing FESEM, EDS, BET, XRD and TGA tests for advanced oxidation of dibenzothiophene in diesel fuel. Oxidative desulfurization experiments were conducted using a dibenzothiophene (DBT)-spiked model diesel fuel, prepared by dissolving DBT in ultra-low sulfur petroleum diesel, in a continuous central oscillatory flow reactor using hydrogen peroxide as oxidant under mild operational parameters. Oscillating reactor exhibited dramatic removal efficiency of DBT under continuous operation mode through packing catalyst particles in novel baskets instead the traditional central non-catalytic nuts. SMOC/FAC ensured fast oxidation owing to incorporation of high reactivity of magnetic and manganese active oxides; it also performed long desulfurization time with low deactivation under the remarkable impact of alumina coating film. Best oxidation rate confirmed at 95.98 % under 383 K, LHSV = 5 h−1, severe oscillation rate. Gradient Boosting Models (GBM) is proposed as efficient machine learning modeling strategy to simulate the obtained oxidation performance and predict high precision artificial intelligence-desulfurization model. GBM results exhibited excellent fitting accuracy of predicted and actual data under efficient key parameters (R2: 0.9998, MAE of 0.0138, and MSE of 0.0003.
{"title":"Synergistic multi-oxide-coated activated carbon catalysts and machine learning modeling for clean fuel production via advanced dibenzothiophene oxidation in an oscillatory reactor","authors":"Jasim I. Humadi , Wadood T. Mohammed","doi":"10.1016/j.jics.2026.102469","DOIUrl":"10.1016/j.jics.2026.102469","url":null,"abstract":"<div><div>Synergistic multi-oxide coated functionalized activated carbonaceous (SMOC/FAC) catalyst synthesized by wet impregnation strategy and characterized utilizing FESEM, EDS, BET, XRD and TGA tests for advanced oxidation of dibenzothiophene in diesel fuel. Oxidative desulfurization experiments were conducted using a dibenzothiophene (DBT)-spiked model diesel fuel, prepared by dissolving DBT in ultra-low sulfur petroleum diesel, in a continuous central oscillatory flow reactor using hydrogen peroxide as oxidant under mild operational parameters. Oscillating reactor exhibited dramatic removal efficiency of DBT under continuous operation mode through packing catalyst particles in novel baskets instead the traditional central non-catalytic nuts. SMOC/FAC ensured fast oxidation owing to incorporation of high reactivity of magnetic and manganese active oxides; it also performed long desulfurization time with low deactivation under the remarkable impact of alumina coating film. Best oxidation rate confirmed at 95.98 % under 383 K, LHSV = 5 h<sup>−1</sup>, severe oscillation rate. Gradient Boosting Models (GBM) is proposed as efficient machine learning modeling strategy to simulate the obtained oxidation performance and predict high precision artificial intelligence-desulfurization model. GBM results exhibited excellent fitting accuracy of predicted and actual data under efficient key parameters (R<sup>2</sup>: 0.9998, MAE of 0.0138, and MSE of 0.0003.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102469"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171967","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}
Pub Date : 2026-03-01Epub Date: 2026-01-27DOI: 10.1016/j.jics.2026.102446
Boshen Wang, Jihong Fu, Jun Tang, Haipeng Zhang, Junli Yu, Qichao Wu, Mengdie Li
Sunflower seed meal is a rich source of chlorogenic acid (CGA). In this work, the conductor-like screening model for realistic solvation (COSMO-RS) was used to assist in identifying the optimal natural deep eutectic solvents (NADESs) for the extraction of CGA from the sunflower seed meal. A total of 20 hydrogen bond donors (HBDs) and 10 hydrogen bond acceptors (HBAs) at different molar ratios resulting in 600 NADESs were screened via the COSMO-RS model by calculating the infinite dilution activity coefficients of CGA. The results showed that the solvent composed of choline chloride (ChCl) and urea at a molar ratio of 2:1 had the highest extraction rate of 25.92 mg g−1 for CGA. Additionally, ChCl-Urea (2:1) was chosen as the solvent in response surface methodology (RSM) to optimize the microwave assisted NADES extraction parameters, including liquid-solid ratio, microwave power, temperature and irradiation time, yielding a CGA content of 26.39 mg g−1. Furthermore, the antioxidant activities of the CGA extract using NADES were determined, which exhibited better DPPH, ABTS radicals scavenging abilities and ferric reducing antioxidant power (FRAP). Therefore, COSMO-RS and RSM can serve as effective techniques for screening NADESs and optimizing extraction processes, thereby expanding the application potential of NADES in extracting various bioactive compounds.
{"title":"Microwave assisted extraction of chlorogenic acid from sunflower seed meal using natural deep eutectic solvent based on COSMO-RS design","authors":"Boshen Wang, Jihong Fu, Jun Tang, Haipeng Zhang, Junli Yu, Qichao Wu, Mengdie Li","doi":"10.1016/j.jics.2026.102446","DOIUrl":"10.1016/j.jics.2026.102446","url":null,"abstract":"<div><div>Sunflower seed meal is a rich source of chlorogenic acid (CGA). In this work, the conductor-like screening model for realistic solvation (COSMO-RS) was used to assist in identifying the optimal natural deep eutectic solvents (NADESs) for the extraction of CGA from the sunflower seed meal. A total of 20 hydrogen bond donors (HBDs) and 10 hydrogen bond acceptors (HBAs) at different molar ratios resulting in 600 NADESs were screened via the COSMO-RS model by calculating the infinite dilution activity coefficients of CGA. The results showed that the solvent composed of choline chloride (ChCl) and urea at a molar ratio of 2:1 had the highest extraction rate of 25.92 mg g<sup>−1</sup> for CGA. Additionally, ChCl-Urea (2:1) was chosen as the solvent in response surface methodology (RSM) to optimize the microwave assisted NADES extraction parameters, including liquid-solid ratio, microwave power, temperature and irradiation time, yielding a CGA content of 26.39 mg g<sup>−1</sup>. Furthermore, the antioxidant activities of the CGA extract using NADES were determined, which exhibited better DPPH, ABTS radicals scavenging abilities and ferric reducing antioxidant power (FRAP). Therefore, COSMO-RS and RSM can serve as effective techniques for screening NADESs and optimizing extraction processes, thereby expanding the application potential of NADES in extracting various bioactive compounds.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102446"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081497","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}
Pub Date : 2026-03-01Epub Date: 2026-01-29DOI: 10.1016/j.jics.2026.102453
E. Danladi , L.F. Koao , T.E. Motaung , S.V. Motloung
The Cs2AgBiBr6 double halide perovskite has catered for the problem related with lead toxicity and stability in perovskite solar cells (PSCs). Unfortunately, the unstable hole transport layer (HTL) such as spiro-OMeTAD, limited diffusion length of charge carriers, introduced interface defects, and inferior hole extraction capability results to poor performance. In this work, we presented, a simplified design and modeling of an improved stable HTL-free perovskite solar cells with Li+ and Na+ co-doped Cs2AgBiBr6-based absorber. Guided by solar capacitance simulation software (SCAPS-1D), this present work examined the performance of PSCs with both Cs2AgBiBr6 and Cs1·96Li0·01Na0·03AgBiBr6 absorbing material. The Cs2AgBiBr6-based device gave an open circuit voltage (Voc), short circuit current density (Jsc), fill factor (FF) and power conversion efficiency (PCE) of 0.31V, 9.19 mA/cm2, 68.15% and 1.97%, while the Cs1·96Li0·01Na0·03AgBiBr6 device presents 0.76 V, 10.53 mA/cm2, 70.54% and 5.63% as Voc, Jsc, FF and PCE. This shows that Cs1·96Li0·01Na0·03AgBiBr6-based device was more promising. The performance of the FTO/TiO2/Cs1·96Li0·01Na0·03AgBiBr6/C device was optimized by varying the ETL thickness and doping concentration, perovskite thickness and doping concentration, perovskite defect density and band gap to obtain 0.02 μm, 1017 cm−3, 1.4 μm, 1018 cm−3, and 1012 cm−2, and 1.45eV optimal values. The values were used to obtain an optimized value with the following performance; PCE = 24.33%, supported with FF of 87.34%, Jsc of 25.83 mA/cm2 and Voc of 1.08 V. The effect of series resistance, shunt resistance, work function of back contact, temperature and light intensity were evaluated. At higher work function (say WF = 5.9 eV for Se), a PCE of ∼30% was obtained with corresponding FF of ∼84 %, Jsc of ∼30 mA/cm2 and Voc of 1.2 V. By successfully controlling defect states and improving device performance through co-doping of the absorber layer, the results open the door for the design of an advanced, high-efficiency, and reasonably low PSC with HTL elimination.
{"title":"Defect control and performance optimization in Li+/Na+ Co-doped HTL-free Cs2AgBiBr6 double perovskite solar cells: Toward an efficient HTL-free architecture","authors":"E. Danladi , L.F. Koao , T.E. Motaung , S.V. Motloung","doi":"10.1016/j.jics.2026.102453","DOIUrl":"10.1016/j.jics.2026.102453","url":null,"abstract":"<div><div>The Cs<sub>2</sub>AgBiBr<sub>6</sub> double halide perovskite has catered for the problem related with lead toxicity and stability in perovskite solar cells (PSCs). Unfortunately, the unstable hole transport layer (HTL) such as spiro-OMeTAD, limited diffusion length of charge carriers, introduced interface defects, and inferior hole extraction capability results to poor performance. In this work, we presented, a simplified design and modeling of an improved stable HTL-free perovskite solar cells with Li<sup>+</sup> and Na<sup>+</sup> co-doped Cs<sub>2</sub>AgBiBr<sub>6</sub>-based absorber. Guided by solar capacitance simulation software (SCAPS-1D), this present work examined the performance of PSCs with both Cs<sub>2</sub>AgBiBr<sub>6</sub> and Cs<sub>1</sub><sub>·</sub><sub>96</sub>Li<sub>0</sub><sub>·</sub><sub>01</sub>Na<sub>0</sub><sub>·</sub><sub>03</sub>AgBiBr<sub>6</sub> absorbing material. The Cs<sub>2</sub>AgBiBr<sub>6</sub>-based device gave an open circuit voltage (<em>V</em><sub>oc</sub>), short circuit current density (<em>J</em><sub>sc</sub>), fill factor (FF) and power conversion efficiency (PCE) of 0.31V, 9.19 mA/cm<sup>2</sup>, 68.15% and 1.97%, while the Cs<sub>1</sub><sub>·</sub><sub>96</sub>Li<sub>0</sub><sub>·</sub><sub>01</sub>Na<sub>0</sub><sub>·</sub><sub>03</sub>AgBiBr<sub>6</sub> device presents 0.76 V, 10.53 mA/cm<sup>2</sup>, 70.54% and 5.63% as <em>V</em><sub>oc</sub>, <em>J</em><sub>sc</sub>, FF and PCE. This shows that Cs<sub>1</sub><sub>·</sub><sub>96</sub>Li<sub>0</sub><sub>·</sub><sub>01</sub>Na<sub>0</sub><sub>·</sub><sub>03</sub>AgBiBr<sub>6</sub>-based device was more promising. The performance of the FTO/TiO<sub>2</sub>/Cs<sub>1</sub><sub>·</sub><sub>96</sub>Li<sub>0</sub><sub>·</sub><sub>01</sub>Na<sub>0</sub><sub>·</sub><sub>03</sub>AgBiBr<sub>6</sub>/C device was optimized by varying the ETL thickness and doping concentration, perovskite thickness and doping concentration, perovskite defect density and band gap to obtain 0.02 μm, 10<sup>17</sup> cm<sup>−3</sup>, 1.4 μm, 10<sup>18</sup> cm<sup>−3</sup>, and 10<sup>12</sup> cm<sup>−2</sup>, and 1.45eV optimal values. The values were used to obtain an optimized value with the following performance; PCE = 24.33%, supported with FF of 87.34%, <em>J</em><sub>sc</sub> of 25.83 mA/cm<sup>2</sup> and <em>V</em><sub>oc</sub> of 1.08 V. The effect of series resistance, shunt resistance, work function of back contact, temperature and light intensity were evaluated. At higher work function (say <em>W</em><sub>F</sub> = 5.9 eV for Se), a PCE of ∼30% was obtained with corresponding FF of ∼84 %, <em>J</em><sub>sc</sub> of ∼30 mA/cm<sup>2</sup> and <em>V</em><sub>oc</sub> of 1.2 V. By successfully controlling defect states and improving device performance through co-doping of the absorber layer, the results open the door for the design of an advanced, high-efficiency, and reasonably low PSC with HTL elimination.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102453"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081500","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}
Pub Date : 2026-03-01Epub Date: 2026-01-30DOI: 10.1016/j.jics.2026.102462
Swati A. Sonawane , Kalyani Kulkarni , Ravindra D. Kulkarni , Ujwal D. Patil , Tushar D. Deshpande
In the present study, cellulose micro/nano strands (CMNS) extracted from sugarcane bagasse were utilized to prepare biocompatible three-phase O/W (oil-in-water) emulsion systems wherein water was a continuous phase and coconut oil was a dispersed phase. Prepared emulsions were characterized for their physicochemical and rheological properties. The destabilization, creaming behavior, droplet size distribution and rheological properties of prepared three-phase emulsion systems (Pickering emulsions) were correlated with variations in coconut oil and CMNS concentrations. Emulsion with 5 % CMNS concentration displayed superior properties with the least creaming tendency and higher stability due to optimal formulation resulting in a strong interconnected network of cellulose nano-strands. Oil concentration worked synergistically with the amount of CMNS to fix the emulsion stability. The interconnected network of CMNS could be responsible for a mechanical steric barrier around the oil droplets, preventing their coalescence and stabilizing the emulsion phase over time. The shear-thinning behaviors of emulsions were confirmed with a flow behavior index (n) value below 1. The consistency index showed that for a low shear rate, the collision between particles formed aggregate in the system consequently raising the emulsion viscosity. For higher shear rates, the former aggregates break eventually decreasing the viscosity. The developed biocompatible O/W emulsions will have widespread applications in cosmetics and personal care, food packaging, and pharmaceuticals.
{"title":"Stability and rheological investigations of three-phase O/W (oil-in-water) emulsion systems stabilized by cellulose micro/nano strands (CMNS) derived from sugarcane bagasse","authors":"Swati A. Sonawane , Kalyani Kulkarni , Ravindra D. Kulkarni , Ujwal D. Patil , Tushar D. Deshpande","doi":"10.1016/j.jics.2026.102462","DOIUrl":"10.1016/j.jics.2026.102462","url":null,"abstract":"<div><div>In the present study, cellulose micro/nano strands (CMNS) extracted from sugarcane bagasse were utilized to prepare biocompatible three-phase O/W (oil-in-water) emulsion systems wherein water was a continuous phase and coconut oil was a dispersed phase. Prepared emulsions were characterized for their physicochemical and rheological properties. The destabilization, creaming behavior, droplet size distribution and rheological properties of prepared three-phase emulsion systems (Pickering emulsions) were correlated with variations in coconut oil and CMNS concentrations. Emulsion with 5 % CMNS concentration displayed superior properties with the least creaming tendency and higher stability due to optimal formulation resulting in a strong interconnected network of cellulose nano-strands. Oil concentration worked synergistically with the amount of CMNS to fix the emulsion stability. The interconnected network of CMNS could be responsible for a mechanical steric barrier around the oil droplets, preventing their coalescence and stabilizing the emulsion phase over time. The shear-thinning behaviors of emulsions were confirmed with a flow behavior index (n) value below 1. The consistency index showed that for a low shear rate, the collision between particles formed aggregate in the system consequently raising the emulsion viscosity. For higher shear rates, the former aggregates break eventually decreasing the viscosity. The developed biocompatible O/W emulsions will have widespread applications in cosmetics and personal care, food packaging, and pharmaceuticals.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102462"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171741","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}
Deep eutectic solvents have found themselves as a flexible green media that has broad hydrogen-bond networks and adjustable polarity that can substantially alter interfacial and self-assembly events. This work contains a systematic study of the micellization principle of the non-ionic surfactant Triton X-100 in aqueous media under the influence of three novel amino acid-based deep eutectic solvents (DESs) consisting of choline chloride as a hydrogen-bond acceptor and various amino acids as hydrogen-bond donors. The multi-technique experimental method of surface tension measurements, fluorescence spectroscopy, UV-visible spectroscopy, viscosity, and Fourier-transform infrared (FTIR) spectroscopy was also used to investigate the effect of DES composition and concentration (5 and 10 wt%) on critical micelle concentration (CMC), interfacial parameters, micellar microenvironment, and molecular interactions. The surface tension measurements indicate progressive reduction of the CMC of Triton X-100 with the addition of DESs, which evidences the increased self-assembly of the surfactant. The intensity of CMC decrease is highly dependent on the type of amino acid, as this indicates variations in hydrogen-bonding aptitude, polarity, and solvation influences. Fluorescence analysis with pyrene as a probe indicates an unanimously varied ratio of I1/I3, which supports the alteration of micellar micropolarity and supports the existence of the more hydrophobic microenvironment in the presence of DES. Pre-micellar and micellar interactions are further supported by UV-visible spectroscopy, which gives concentration-dependent spectral changes, and viscosity measurements, which give information on structural and rheological changes induced by the incorporation of DES. The FTIR spectral analysis indicates that characteristic vibrational bands can be distinguishably shifted, indicating the presence of a particular interaction of hydrogen bonds between Triton X-100, water, and DES components, which is the basis of changes in the behavior of micellization.
The paper provides a comparative, mechanistic, and thermodynamic reason for how the amino acid structure influences hydrogen bonding, interfacial adsorption, micellar microenvironment, and spontaneity of aggregation. The results demonstrate their irrevocable correlations of structure and properties and demonstrate how amino acid-based DESs can be selected rationally to optimize the micellar systems to facilitate their further application in sustainable colloidal and formulation chemistry.
{"title":"Influence of amino acid-based deep eutectic solvents on the micellization behavior of Triton X-100: A comparative spectroscopic study","authors":"Benvikram Barman , Manoj Kumar Banjare , Bhupendra Singh Banjare , Dolly Baghel","doi":"10.1016/j.jics.2026.102463","DOIUrl":"10.1016/j.jics.2026.102463","url":null,"abstract":"<div><div>Deep eutectic solvents have found themselves as a flexible green media that has broad hydrogen-bond networks and adjustable polarity that can substantially alter interfacial and self-assembly events. This work contains a systematic study of the micellization principle of the non-ionic surfactant Triton X-100 in aqueous media under the influence of three novel amino acid-based deep eutectic solvents (DESs) consisting of choline chloride as a hydrogen-bond acceptor and various amino acids as hydrogen-bond donors. The multi-technique experimental method of surface tension measurements, fluorescence spectroscopy, UV-visible spectroscopy, viscosity, and Fourier-transform infrared (FTIR) spectroscopy was also used to investigate the effect of DES composition and concentration (5 and 10 wt%) on critical micelle concentration (CMC), interfacial parameters, micellar microenvironment, and molecular interactions. The surface tension measurements indicate progressive reduction of the CMC of Triton X-100 with the addition of DESs, which evidences the increased self-assembly of the surfactant. The intensity of CMC decrease is highly dependent on the type of amino acid, as this indicates variations in hydrogen-bonding aptitude, polarity, and solvation influences. Fluorescence analysis with pyrene as a probe indicates an unanimously varied ratio of I1/I3, which supports the alteration of micellar micropolarity and supports the existence of the more hydrophobic microenvironment in the presence of DES. Pre-micellar and micellar interactions are further supported by UV-visible spectroscopy, which gives concentration-dependent spectral changes, and viscosity measurements, which give information on structural and rheological changes induced by the incorporation of DES. The FTIR spectral analysis indicates that characteristic vibrational bands can be distinguishably shifted, indicating the presence of a particular interaction of hydrogen bonds between Triton X-100, water, and DES components, which is the basis of changes in the behavior of micellization.</div><div>The paper provides a comparative, mechanistic, and thermodynamic reason for how the amino acid structure influences hydrogen bonding, interfacial adsorption, micellar microenvironment, and spontaneity of aggregation. The results demonstrate their irrevocable correlations of structure and properties and demonstrate how amino acid-based DESs can be selected rationally to optimize the micellar systems to facilitate their further application in sustainable colloidal and formulation chemistry.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102463"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171968","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}
Pub Date : 2026-03-01Epub Date: 2026-02-01DOI: 10.1016/j.jics.2026.102465
Akash R. Kalbande, Ananda J. Jadhav
Chicken feathers represent a major agro-industrial waste stream, rich in recalcitrant β-keratin that resists conventional degradation. In this study, we developed a hybrid valorization strategy that integrates green ionic liquids (ILs) with microbial keratinase hydrolysis to efficiently convert feather waste into bioactive amino acids. A protic ionic liquid, monoethanolammonium formate ([MEA][HCOO]), was synthesized and characterized via FTIR and 1H NMR. Optimization studies demonstrated that waste feathers completely dissolved in [MEA][HCOO] IL at 130 °C within 2 h. The dissolved substrate was subsequently hydrolysed by keratinase produced by Bacillus licheniformis (MTCC 2617), which exhibited peak activity of 12.9 ± 0.3 U mL−1 after 48 h of cultivation at 37 °C and pH 7. The integrated IL–enzyme system significantly enhanced feather hydrolysis, releasing 151.1 μg/mL soluble protein (1.511 mg total), equivalent to 15.1 mg protein g−1 feather, as determined by the Bradford assay. Amino acid analysis further confirmed serine (24.0 mg g−1 feather (2.40 mg per 20 mL batch)) and glycine (8.09 mg g−1 feather (0.809 mg per 20 mL batch)) as dominant products, identified by RP–HPLC and ninhydrin assays, respectively. To maximize amino acid recovery, RSM was employed to optimize dissolution and hydrolysis parameters, identifying pH 8.0 and hydrolysis temperature of 35 °C. This integrated approach demonstrates a sustainable circular bioeconomy pathway, converting low-value poultry waste into high-value biomolecules for applications in agriculture, cosmetics, and biomedicine.
{"title":"Sustainable valorization of chicken feather waste via integrated protic ionic liquid and microbial keratinase system","authors":"Akash R. Kalbande, Ananda J. Jadhav","doi":"10.1016/j.jics.2026.102465","DOIUrl":"10.1016/j.jics.2026.102465","url":null,"abstract":"<div><div>Chicken feathers represent a major agro-industrial waste stream, rich in recalcitrant <em>β</em>-keratin that resists conventional degradation. In this study, we developed a hybrid valorization strategy that integrates green ionic liquids (ILs) with microbial keratinase hydrolysis to efficiently convert feather waste into bioactive amino acids. A protic ionic liquid, monoethanolammonium formate ([MEA][HCOO]), was synthesized and characterized via FTIR and <sup>1</sup>H NMR. Optimization studies demonstrated that waste feathers completely dissolved in [MEA][HCOO] IL at 130 °C within 2 h. The dissolved substrate was subsequently hydrolysed by keratinase produced by <em>Bacillus licheniformis</em> (MTCC 2617), which exhibited peak activity of 12.9 ± 0.3 U mL<sup>−1</sup> after 48 h of cultivation at 37 °C and pH 7. The integrated IL–enzyme system significantly enhanced feather hydrolysis, releasing 151.1 μg/mL soluble protein (1.511 mg total), equivalent to 15.1 mg protein g<sup>−1</sup> feather, as determined by the Bradford assay. Amino acid analysis further confirmed serine (24.0 mg g<sup>−1</sup> feather (2.40 mg per 20 mL batch)) and glycine (8.09 mg g<sup>−1</sup> feather (0.809 mg per 20 mL batch)) as dominant products, identified by RP–HPLC and ninhydrin assays, respectively. To maximize amino acid recovery, RSM was employed to optimize dissolution and hydrolysis parameters, identifying pH 8.0 and hydrolysis temperature of 35 °C. This integrated approach demonstrates a sustainable circular bioeconomy pathway, converting low-value poultry waste into high-value biomolecules for applications in agriculture, cosmetics, and biomedicine.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102465"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171966","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}
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