Pub Date : 2026-02-01Epub Date: 2026-01-17DOI: 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.
{"title":"Influence laws of jump density on Stefan phase change model of thermal dissociation hydrate","authors":"Mingchuan Li , Shuanshi Fan","doi":"10.1016/j.jics.2026.102418","DOIUrl":"10.1016/j.jics.2026.102418","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102418"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023646","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}
The release of dyes, including congo red (CR), into water bodies poses a big challenge of water remediation for society and a pressing issue for the academicians and scientists to resolve. Herein, deep eutectic solvents (DES) comprised of choline chloride (ChCl) and ethylene glycol (EG) in different ratios (DES1 and DES2), respectively, have been designed. Further, the interactions of ChCl, DES1 and DES2 with the CR are being explored by computational calculations (density functional theory computation and molecular dynamics simulations). The DFT calculations revealed various non-covalent interactions occurring among the IL/DES and high negative binding energies. Further, the comparative affinity of dye towards water and DESs was analyzed by performing the MD simulation in a multiphase system (triphasic and biphasic systems). The relative affinity of the dye in DESs was analyzed by mean square deviation (MSD), Radial Density Function (RDF) and relative concentration analysis. To quantify the interaction between dye and DES, the interaction energy was calculated, which revealed DES2 as the most suitable for extraction of CR. Further, the DFT calculations for the DES2-CR system was performed with a higher level of theory to quantify its non-covalent interactions. Its binding mechanism was analyzed by non-covalent interaction analysis (NCI). The NCI analysis showed delocalization of electrons within the dye molecule as well as between DES and dye molecules. NCI analysis also confirmed the presence of hydrogen bonding, van der Waals and electrostatic interactions among the dye-DES system. Overall, this work supplied a promising and green DES for the binding of CR and its successful removal from wastewater.
{"title":"Investigate the designing of deep eutectic solvents and their interaction with Congo red through DFT calculations and MD simulations","authors":"Ayushi Prajapat , Madhur Babu Singh , Pooja Bhagat , Bakusele Kabane , Prashant Singh","doi":"10.1016/j.jics.2025.102383","DOIUrl":"10.1016/j.jics.2025.102383","url":null,"abstract":"<div><div>The release of dyes, including congo red (CR), into water bodies poses a big challenge of water remediation for society and a pressing issue for the academicians and scientists to resolve. Herein, deep eutectic solvents (DES) comprised of choline chloride (ChCl) and ethylene glycol (EG) in different ratios (DES<sub>1</sub> and DES<sub>2</sub>), respectively, have been designed. Further, the interactions of ChCl, DES<sub>1</sub> and DES<sub>2</sub> with the CR are being explored by computational calculations (density functional theory computation and molecular dynamics simulations). The DFT calculations revealed various non-covalent interactions occurring among the IL/DES and high negative binding energies. Further, the comparative affinity of dye towards water and DESs was analyzed by performing the MD simulation in a multiphase system (triphasic and biphasic systems). The relative affinity of the dye in DESs was analyzed by mean square deviation (MSD), Radial Density Function (RDF) and relative concentration analysis. To quantify the interaction between dye and DES, the interaction energy was calculated, which revealed DES<sub>2</sub> as the most suitable for extraction of CR. Further, the DFT calculations for the DES<sub>2</sub>-CR system was performed with a higher level of theory to quantify its non-covalent interactions. Its binding mechanism was analyzed by non-covalent interaction analysis (NCI). The NCI analysis showed delocalization of electrons within the dye molecule as well as between DES and dye molecules. NCI analysis also confirmed the presence of hydrogen bonding, van der Waals and electrostatic interactions among the dye-DES system. Overall, this work supplied a promising and green DES for the binding of CR and its successful removal from wastewater.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102383"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145883601","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 : 2026-02-01Epub Date: 2026-01-10DOI: 10.1016/j.jics.2026.102420
M. Ali , Essam Nageh Sholkamy , Abdulmajeed Abdullah Alayyaf , Muhanna K. AL- Muhanna , Ayman A. abdullgafar , Ahmed S. Alobaidi , Assem barakat
A series of metal complexes was synthesized using the Schiff base method. In this study, low molecular weight chitosan (CS) was functionalized to produce a novel chitosan thiosemicarbazone pyridine-2-carboxaldehyde by first introducing the thiosemicarbazone group, followed by the addition of pyridine-2-carboxaldehyde to form the Schiff base ligand. This ligand was then used in a one-pot synthesis to produce nickel (Ni), zinc (Zn), and palladium (Pd) complexes. The successful formation of the chitosan thiosemicarbazone pyridine-2-carboxaldehyde ligand and its Ni, Zn, and Pd complexes was confirmed by Fourier-transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), and elemental analysis. The thermal stability of these complexes was evaluated through thermogravimetric analysis (TGA), which revealed enhanced stability. The antimicrobial activity of the Ni, Zn, and Pd complexes were tested against various bacterial strains, with the Pd complex demonstrating the highest efficacy. These results revel the potential of these metal complexes, particularly the Pd complex, as promising antimicrobial agents.
{"title":"Synthesis and characterization of chitosan thiosemicarbazone complexes with nickel, zinc, and Palladium: Enhanced antimicrobial efficacy and potential applications","authors":"M. Ali , Essam Nageh Sholkamy , Abdulmajeed Abdullah Alayyaf , Muhanna K. AL- Muhanna , Ayman A. abdullgafar , Ahmed S. Alobaidi , Assem barakat","doi":"10.1016/j.jics.2026.102420","DOIUrl":"10.1016/j.jics.2026.102420","url":null,"abstract":"<div><div>A series of metal complexes was synthesized using the Schiff base method. In this study, low molecular weight chitosan (CS) was functionalized to produce a novel chitosan thiosemicarbazone pyridine-2-carboxaldehyde by first introducing the thiosemicarbazone group, followed by the addition of pyridine-2-carboxaldehyde to form the Schiff base ligand. This ligand was then used in a one-pot synthesis to produce nickel (Ni), zinc (Zn), and palladium (Pd) complexes. The successful formation of the chitosan thiosemicarbazone pyridine-2-carboxaldehyde ligand and its Ni, Zn, and Pd complexes was confirmed by Fourier-transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), and elemental analysis. The thermal stability of these complexes was evaluated through thermogravimetric analysis (TGA), which revealed enhanced stability. The antimicrobial activity of the Ni, Zn, and Pd complexes were tested against various bacterial strains, with the Pd complex demonstrating the highest efficacy. These results revel the potential of these metal complexes, particularly the Pd complex, as promising antimicrobial agents.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102420"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978934","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 : 2026-02-01Epub Date: 2026-01-01DOI: 10.1016/j.jics.2026.102398
Ehab A. Abdelrahman , Mohamed R. Elamin , Reem K. Shah , Nada S. Al-Kadhi
Basic red 46 is a cationic azo dye that can cause serious risks to aquatic ecosystems and human health because it is persistent, colored, and potentially toxic even at low levels. In this work, MgO/NiO/BaCO3/C nanocomposites, denoted NBM600 and NBM800, were synthesized by a facile Pechini sol–gel route at 600 as well as 800 °C, respectively, for the removal of basic red 46 from contaminated wastewater. XRD patterns confirmed multiphase crystalline MgO, NiO, and BaCO3 with carbon and showed an increase in average crystallite size from about 65.22 nm for NBM600 to 75.88 nm for NBM800, reflecting enhanced crystallinity at higher temperature. EDX analysis verified the presence of C, O, Mg, Ni, and Ba, with higher C and Ba content in NBM600 and higher Mg and Ni content in NBM800. FE-SEM images revealed irregular porous aggregates for NBM600 and more compact polygonal or hexagonal grains for NBM800, while HR-TEM micrographs showed fine nearly spherical particles for NBM600 and larger faceted particles for NBM800. The maximum uptake capabilities reached 371.75 mg/g concerning NBM600 as well as 310.56 mg/g concerning NBM800. Thermodynamic evaluation indicated that dye sequestration is exothermic, spontaneous, and physical in nature. Also, kinetic and isotherm analyses demonstrated harmony with the pseudo-first-order model as well as Langmuir monolayer adsorption. Besides, both nanocomposites were efficiently regenerated by HCl and reused with only limited loss in performance, and they achieved efficient removal of basic red 46 from real wastewater.
{"title":"Carbon enriched MgO, NiO, and BaCO3 as novel nanocomposite for facilitated basic red 46 sequestration from contaminated wastewater","authors":"Ehab A. Abdelrahman , Mohamed R. Elamin , Reem K. Shah , Nada S. Al-Kadhi","doi":"10.1016/j.jics.2026.102398","DOIUrl":"10.1016/j.jics.2026.102398","url":null,"abstract":"<div><div>Basic red 46 is a cationic azo dye that can cause serious risks to aquatic ecosystems and human health because it is persistent, colored, and potentially toxic even at low levels. In this work, MgO/NiO/BaCO<sub>3</sub>/C nanocomposites, denoted NBM600 and NBM800, were synthesized by a facile Pechini sol–gel route at 600 as well as 800 °C, respectively, for the removal of basic red 46 from contaminated wastewater. XRD patterns confirmed multiphase crystalline MgO, NiO, and BaCO<sub>3</sub> with carbon and showed an increase in average crystallite size from about 65.22 nm for NBM600 to 75.88 nm for NBM800, reflecting enhanced crystallinity at higher temperature. EDX analysis verified the presence of C, O, Mg, Ni, and Ba, with higher C and Ba content in NBM600 and higher Mg and Ni content in NBM800. FE-SEM images revealed irregular porous aggregates for NBM600 and more compact polygonal or hexagonal grains for NBM800, while HR-TEM micrographs showed fine nearly spherical particles for NBM600 and larger faceted particles for NBM800. The maximum uptake capabilities reached 371.75 mg/g concerning NBM600 as well as 310.56 mg/g concerning NBM800. Thermodynamic evaluation indicated that dye sequestration is exothermic, spontaneous, and physical in nature. Also, kinetic and isotherm analyses demonstrated harmony with the pseudo-first-order model as well as Langmuir monolayer adsorption. Besides, both nanocomposites were efficiently regenerated by HCl and reused with only limited loss in performance, and they achieved efficient removal of basic red 46 from real wastewater.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102398"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978933","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 : 2026-02-01Epub Date: 2026-01-13DOI: 10.1016/j.jics.2026.102419
Shafeeque Ahmed, Abdulhalim Shah Maulud, Muhammad Nawaz, Mohamad Azmi Bustam
Ion adsorption clay (IAC) serves as a source of rare earth elements. However, their leaching with conventional leaching agent using ammonium sulfate exhibits the challenges of ammonia nitrogen pollution. The ionic liquids (ILs) have emerged as green and efficient alternatives for the recovery of rare earth elements. In this study potential ionic liquids and the influence of functional groups have been explored using conductor-like screening model for real solvents (COSMO-RS) for leaching of yttrium oxide. A total of 437 ILs combination were screened, and their interaction with yttrium oxide was evaluated using the activity coefficient at infinite dilution; subsequently, their hydrophobicity, ecotoxicity, and influence of functional groups were investigated. The molecular interactions between ILs and yttrium oxide were examined from sigma surface, sigma profile, and sigma potential parameters. The findings of the study show that betainium-based ILs have more interactions as compared to cholinium-based ILs, and fluoride-based anions such as bis(trifluoromethyl sulfonyl)imide and tetrafluoroborate exhibit the stronger interaction with yttrium oxide compared to halide and amino acid-based anions. Additionally, the alkyl chain length of the cation, family, symmetry, and functional group have been investigated, suggesting a decrease in interaction with an increase in the alkyl chain length of the cation. These insights highlight the potential of ILs in more sustainable and efficient leaching of yttrium oxide from ion adsorption clay.
{"title":"Evaluation and influence of ionic liquid functional group for leaching of yttrium oxide from ion adsorption clay","authors":"Shafeeque Ahmed, Abdulhalim Shah Maulud, Muhammad Nawaz, Mohamad Azmi Bustam","doi":"10.1016/j.jics.2026.102419","DOIUrl":"10.1016/j.jics.2026.102419","url":null,"abstract":"<div><div>Ion adsorption clay (IAC) serves as a source of rare earth elements. However, their leaching with conventional leaching agent using ammonium sulfate exhibits the challenges of ammonia nitrogen pollution. The ionic liquids (ILs) have emerged as green and efficient alternatives for the recovery of rare earth elements. In this study potential ionic liquids and the influence of functional groups have been explored using conductor-like screening model for real solvents (COSMO-RS) for leaching of yttrium oxide. A total of 437 ILs combination were screened, and their interaction with yttrium oxide was evaluated using the activity coefficient at infinite dilution; subsequently, their hydrophobicity, ecotoxicity, and influence of functional groups were investigated. The molecular interactions between ILs and yttrium oxide were examined from sigma surface, sigma profile, and sigma potential parameters. The findings of the study show that betainium-based ILs have more interactions as compared to cholinium-based ILs, and fluoride-based anions such as bis(trifluoromethyl sulfonyl)imide and tetrafluoroborate exhibit the stronger interaction with yttrium oxide compared to halide and amino acid-based anions. Additionally, the alkyl chain length of the cation, family, symmetry, and functional group have been investigated, suggesting a decrease in interaction with an increase in the alkyl chain length of the cation. These insights highlight the potential of ILs in more sustainable and efficient leaching of yttrium oxide from ion adsorption clay.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102419"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978932","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 : 2026-02-01Epub Date: 2026-01-11DOI: 10.1016/j.jics.2026.102405
Thiago Luis Aguayo de Castro , João Víctor de Andrade dos Santos , Cátia Martins , Sílvia M. Rocha , Kelly Mari Pires de Oliveira , Gilberto José de Arruda , Claudia Andrea Lima Cardoso
This study presents an advanced analytical characterization of Campomanesia sessiliflora (O. Berg) Mattos leaf infusion, with an emphasis on phenolic and volatile compounds and their associated biological activities. Ultra-performance liquid chromatography with diode array detection (UPLC-DAD) was used to identify syringic acid (24.03 ± 0.60 mg 200 mL−1) and gallic acid (69.19 ± 0.16 mg 200 mL−1). The volatile organic composition was elucidated through comprehensive two-dimensional gas chromatography coupled with time-of-flight mass spectrometry (GC × GC-ToFMS), revealing 87 tentatively identified volatiles, primarily oxygenated sesquiterpenes, including eucalyptol, α-terpineol, and β-copaen-4α-ol. The combined use of UPLC-DAD and GC × GC-ToFMS allowed a detailed chemo-profiling of the infusion, supporting its functional potential. The extract exhibited notable antioxidant capacity, as evidenced by an electrochemical index of 13.59, and antimicrobial activity against Candida species and Gram-positive bacteria. These findings highlight the suitability of C. sessiliflora infusion as a natural source of bioactive compounds with potential application in clean-label food products and natural preservative systems.
{"title":"Application of UPLC-DAD and GC×GC-ToFMS for phenolic and volatile compounds profiling of Campomanesia sessiliflora (O.Berg) Mattos infusion: Antioxidant and antimicrobial insights","authors":"Thiago Luis Aguayo de Castro , João Víctor de Andrade dos Santos , Cátia Martins , Sílvia M. Rocha , Kelly Mari Pires de Oliveira , Gilberto José de Arruda , Claudia Andrea Lima Cardoso","doi":"10.1016/j.jics.2026.102405","DOIUrl":"10.1016/j.jics.2026.102405","url":null,"abstract":"<div><div>This study presents an advanced analytical characterization of <em>Campomanesia sessiliflora</em> (O. Berg) Mattos leaf infusion, with an emphasis on phenolic and volatile compounds and their associated biological activities. Ultra-performance liquid chromatography with diode array detection (UPLC-DAD) was used to identify syringic acid (24.03 ± 0.60 mg 200 mL<sup>−1</sup>) and gallic acid (69.19 ± 0.16 mg 200 mL<sup>−1</sup>). The volatile organic composition was elucidated through comprehensive two-dimensional gas chromatography coupled with time-of-flight mass spectrometry (GC × GC-ToFMS), revealing 87 tentatively identified volatiles, primarily oxygenated sesquiterpenes, including eucalyptol, α-terpineol, and β-copaen-4α-ol. The combined use of UPLC-DAD and GC × GC-ToFMS allowed a detailed chemo-profiling of the infusion, supporting its functional potential. The extract exhibited notable antioxidant capacity, as evidenced by an electrochemical index of 13.59, and antimicrobial activity against <em>Candida species</em> and Gram-positive bacteria. These findings highlight the suitability of <em>C. sessiliflora</em> infusion as a natural source of bioactive compounds with potential application in clean-label food products and natural preservative systems.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102405"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978931","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 : 2026-02-01Epub Date: 2026-01-11DOI: 10.1016/j.jics.2026.102417
Herry Poernomo , Muzakky , Yayat Iman Supriyatna , Nur Dewi Pusporini
The Zr–Hf separation process is carried out using a Continuous Annular Chromatography (CAC) prototype filled with Dowex-1X8 resin and a solution in the form of the local Zr(SO4)3−2 anion containing Zr = 91,570 ppm and Hf of 5320 ppm. The experimental parameters were the annular-containing resin's rotation speed and the elution time in stages using 2 M and 4 M H2SO4 as eluents. The results of the Zr–Hf separation study with CAC prototype showed that at a rotational speed of 20 rpm, elution with 4 M H2SO4 for 4 h obtained the average calculation results on the 18 eluate fraction numbers with a concentration of Zr = 31,070 ppm containing Hf = 10.72 ppm, Hf removal efficiency is 99.79 %, Hf purification factor is 0.0050, and Zr purification factor is 199.30.
{"title":"Separation of Zr–Hf from local Zr(SO4)3−2 anion solution feed using the CAC prototype filled with Dowex-1X8 resin","authors":"Herry Poernomo , Muzakky , Yayat Iman Supriyatna , Nur Dewi Pusporini","doi":"10.1016/j.jics.2026.102417","DOIUrl":"10.1016/j.jics.2026.102417","url":null,"abstract":"<div><div>The Zr–Hf separation process is carried out using a Continuous Annular Chromatography (CAC) prototype filled with Dowex-1X8 resin and a solution in the form of the local Zr(SO<sub>4</sub>)<sub>3</sub><sup>−2</sup> anion containing Zr = 91,570 ppm and Hf of 5320 ppm. The experimental parameters were the annular-containing resin's rotation speed and the elution time in stages using 2 M and 4 M H<sub>2</sub>SO<sub>4</sub> as eluents. The results of the Zr–Hf separation study with CAC prototype showed that at a rotational speed of 20 rpm, elution with 4 M H<sub>2</sub>SO<sub>4</sub> for 4 h obtained the average calculation results on the 18 eluate fraction numbers with a concentration of Zr = 31,070 ppm containing Hf = 10.72 ppm, Hf removal efficiency is 99.79 %, Hf purification factor is 0.0050, and Zr purification factor is 199.30.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102417"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978939","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 : 2026-02-01Epub Date: 2026-01-03DOI: 10.1016/j.jics.2026.102400
Sheraj Z. Sayyed, Prakash D. Vaidya
Carbon dioxide sorption-enhanced chemical looping reforming (SE-CLR) technology provides a candidate route for hydrogen (H2) generation from bio-oxygenates through a two-step redox process. In this work, SE-CLR of ethanol, glycerol and butanol was investigated in a fixed bed reactor using the oxygen carriers NiO–CaO-HTlc (NCH) and Ce–NiO–CaO-HTlc (or CNCH, here, HTlc denotes hydrotalcite-like materials). Oxygen carriers (OC) were synthesized using impregnation method and characterized using BET method (or Brunauer-Emmett-Teller method), XRD (X-ray diffraction) and SEM-EDX (scanning electron microscopy-energy dispersive X-ray spectroscopy). The reduction stage of the CLR process was performed using 2 g OC between 673 and 873 K. Weight hourly space velocity (WHSV) was varied in the 0.44–1.79 mL/g-min range. For the reaction of ethanol over NCH carrier, H2 formation rate (0.48 mmol/g-min) was maximized during reduction at T = 773 K and WHSV = 1.79 mL/g-min. A dead time was initially observed during the SE-CLR tests. Pre-breakthough periods for NCH (15 min) and CNCH (30 min) were observed; thereafter, the presence of CO2 in the product was evident. The highest concentration of H2 during the reactions of glycerol, butanol and ethanol over CNCH was 26.2, 21.7 and 18.6 %; correspondingly, the highest CO2 content of the product was 3.7, 4.4 and 2.3 %. Traces of methane were detected in the product. The oxidation stage yielded a maximum of 4.1 % CO2 during SE-CLR of glycerol. CNCH was successfully tested for 18 redox cycles. On an average, H2 and CO2 formation rates during reduction were 0.43 and 0.08 mmol/g-min. Clearly, the outcomes suggested that the application of the chosen materials for SE-CLR of bio-oxygenates was encouraging.
{"title":"Sorption-enhanced chemical looping reforming (SE-CLR) of ethanol, glycerol and butanol over hydrotalcite-based multifunctional materials for improved hydrogen production","authors":"Sheraj Z. Sayyed, Prakash D. Vaidya","doi":"10.1016/j.jics.2026.102400","DOIUrl":"10.1016/j.jics.2026.102400","url":null,"abstract":"<div><div>Carbon dioxide sorption-enhanced chemical looping reforming (SE-CLR) technology provides a candidate route for hydrogen (H<sub>2</sub>) generation from bio-oxygenates through a two-step redox process. In this work, SE-CLR of ethanol, glycerol and butanol was investigated in a fixed bed reactor using the oxygen carriers NiO–CaO-HTlc (NCH) and Ce–NiO–CaO-HTlc (or CNCH, here, HTlc denotes hydrotalcite-like materials). Oxygen carriers (OC) were synthesized using impregnation method and characterized using BET method (or Brunauer-Emmett-Teller method), XRD (X-ray diffraction) and SEM-EDX (scanning electron microscopy-energy dispersive X-ray spectroscopy). The reduction stage of the CLR process was performed using 2 g OC between 673 and 873 K. Weight hourly space velocity (WHSV) was varied in the 0.44–1.79 mL/g-min range. For the reaction of ethanol over NCH carrier, H<sub>2</sub> formation rate (0.48 mmol/g-min) was maximized during reduction at T = 773 K and WHSV = 1.79 mL/g-min. A dead time was initially observed during the SE-CLR tests. Pre-breakthough periods for NCH (15 min) and CNCH (30 min) were observed; thereafter, the presence of CO<sub>2</sub> in the product was evident. The highest concentration of H<sub>2</sub> during the reactions of glycerol, butanol and ethanol over CNCH was 26.2, 21.7 and 18.6 %; correspondingly, the highest CO<sub>2</sub> content of the product was 3.7, 4.4 and 2.3 %. Traces of methane were detected in the product. The oxidation stage yielded a maximum of 4.1 % CO<sub>2</sub> during SE-CLR of glycerol. CNCH was successfully tested for 18 redox cycles. On an average, H<sub>2</sub> and CO<sub>2</sub> formation rates during reduction were 0.43 and 0.08 mmol/g-min. Clearly, the outcomes suggested that the application of the chosen materials for SE-CLR of bio-oxygenates was encouraging.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102400"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978936","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}
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.
{"title":"Chalcone-based bioactive scaffolds: Comparative antioxidant, antibacterial, and anti-Alzheimer activities supported by docking analysis","authors":"Cansu Öztürk , Songül Bayrak , Serpil Gerni , Ufuk Atmaca , Cetin Bayrak , Hatice Kızıltaş","doi":"10.1016/j.jics.2026.102435","DOIUrl":"10.1016/j.jics.2026.102435","url":null,"abstract":"<div><div>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 <strong>7</strong> demonstrated the most potent inhibitory activity against AChE (K<sub>i</sub> = 4.12 ± 0.84 nM) and BChE (K<sub>i</sub> = 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.</div><div>In addition to its cholinesterase inhibition potential, compound 7 also exhibited superior antioxidant performance, surpassing standard antioxidants in both DPPH (RSE%: 87.43; IC<sub>50</sub>: 14.57 μM) and ABTS (RSE%: 93.93; IC<sub>50</sub>: 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.</div><div>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.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102435"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023585","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}
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.
{"title":"Multifunctional SrFe2O4 Nanoparticles: Structural, Optical, and Magnetic Insights with Potent Cytotoxicity Against MCF-7 Breast Cancer Cells","authors":"Manpreet Kaur , Amanpreet Singh , Mahipal Singh Sankhla , 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":"2026-02-01","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}
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