The use of bio-processes for synthesizing metal oxide nanoparticles represents a forefront area of research in nanotechnology. This study introduces a rapid and eco-friendly approach for producing cerium oxide nanoparticles (CeO2 NPs) utilizing the aqueous extract of Mollugo oppositifolia L leaves as a catalyst. The synthesized CeO2 NPs underwent comprehensive characterization through scanning electron microscopy (SEM), X-ray diffraction (XRD), ultraviolet–visible spectroscopy (UV–Vis), and Fourier transform infrared spectroscopy (FT-IR). Furthermore, the antimicrobial activity of the CeO2 NPs was assessed in vitro against various bacterial strains, demonstrating a concentration-dependent inhibition zone when exposed to concentrations ranging from 25 to 100 μg/mL. Antitonicity activity results of the synthesized CeO2 NPs revealed significant activity. Further molecular docking studies also revealed that the synthesized CeO2 NPs have better docking ability compared to control Streptomycin in E. coli topoisomerase II DNA gyrase B (PDB ID:1KZN).
利用生物工艺合成金属氧化物纳米粒子是纳米技术的一个前沿研究领域。本研究介绍了一种利用 Mollugo oppositifolia L 叶片的水提取物作为催化剂生产氧化铈纳米粒子（CeO2 NPs）的快速、环保方法。通过扫描电子显微镜（SEM）、X 射线衍射（XRD）、紫外可见光谱（UV-Vis）和傅立叶变换红外光谱（FT-IR）对合成的 CeO2 NPs 进行了综合表征。此外，还在体外评估了 CeO2 NPs 对各种细菌菌株的抗菌活性，结果表明，在 25 至 100 μg/mL 的浓度范围内，抑制区的大小与浓度有关。合成的 CeO2 NPs 的抗凝活性结果显示了显著的活性。进一步的分子对接研究还发现，与对照组链霉素相比，合成的 CeO2 NPs 在大肠杆菌拓扑异构酶 II DNA 回旋酶 B（PDB ID:1KZN）中具有更好的对接能力。
{"title":"Phyto-mediated fabrication of cerium oxide nanoparticles using Mollugo oppositifolia L aqueous leaf extract: Antibacterial, antitonicity, and molecular docking studies","authors":"Pushparaj Gowthami , Arumugam Kosiha , Giriraj Kalaiarasi , N.S. Sangeetha , Baji Shaik , Peter Jerome , Tae Hwan Oh","doi":"10.1016/j.jics.2024.101399","DOIUrl":"10.1016/j.jics.2024.101399","url":null,"abstract":"<div><div>The use of bio-processes for synthesizing metal oxide nanoparticles represents a forefront area of research in nanotechnology. This study introduces a rapid and eco-friendly approach for producing cerium oxide nanoparticles (CeO<sub>2</sub> NPs) utilizing the aqueous extract of <em>Mollugo oppositifolia</em> L leaves as a catalyst. The synthesized CeO<sub>2</sub> NPs underwent comprehensive characterization through scanning electron microscopy (SEM), X-ray diffraction (XRD), ultraviolet–visible spectroscopy (UV–Vis), and Fourier transform infrared spectroscopy (FT-IR). Furthermore, the antimicrobial activity of the CeO<sub>2</sub> NPs was assessed in vitro against various bacterial strains, demonstrating a concentration-dependent inhibition zone when exposed to concentrations ranging from 25 to 100 μg/mL. Antitonicity activity results of the synthesized CeO<sub>2</sub> NPs revealed significant activity. Further molecular docking studies also revealed that the synthesized CeO<sub>2</sub> NPs have better docking ability compared to control Streptomycin in <em>E. coli</em> topoisomerase II DNA gyrase B (PDB ID:1KZN).</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101399"},"PeriodicalIF":3.2,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142433610","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 : 2024-10-09DOI: 10.1016/j.jics.2024.101418
Afsa Farooq , Muhammad Usman Khan , Muhammad Usman Alvi , Abrar Ul Hassan , Khalid Abdullah Alrashidi
In the realm of organic solar cell technology, current research is dedicated to enhancing the photovoltaic properties of donor-π-acceptor (D-π-A) materials to achieve higher power conversion efficiencies (PCE). This optimization focuses particularly on fine-tuning the conduction band and electrolytic characteristics to maximize performance. Addressing the growing demand for novel materials with enhanced optoelectronic properties in organic photovoltaic research, our proposed compound BT05, one of nine new benzothiadiazole-based D-π-A donor molecules (BT01-BT09), exhibits a power conversion efficiency (PCE) of 25 %, surpassing the 18 % PCE of the reference compound BTD-OMe. TD-DFT and DFT simulations illuminate how donor modifications enhance the photovoltaic characteristics of the proposed molecules. Higher open-circuit voltage (VOC) of 1.74–2.26 V, increase in binding energy (∼1.997), λmax (470–476 nm), reduction in energy gap (4.25–4.65 eV), also validates the PCE results and confirm the usefulness of designed molecules (BT01-BT09). Moreover, DHOMO and ALUMO, TDM, reorganization energy λe (0.0124–0.0134) and λh (0.0094–0.0098), and NPA results also confirm that BT01-BT09 molecules unlock the organic solar cell's potential and advance sustainable energy solutions through innovative technology. Among all developed compounds, BT05 displays higher VOC (2.26 V), 87 % fill-factor, and 25 % PCE; hence, it is recommended in future solar cell applications.
{"title":"Synergistic charge-transfer dynamics of novel benzothiadiazole-based donor materials for higher power conversion efficiency: From structural engineering to efficiency assessment in non-fullerene organic solar cells","authors":"Afsa Farooq , Muhammad Usman Khan , Muhammad Usman Alvi , Abrar Ul Hassan , Khalid Abdullah Alrashidi","doi":"10.1016/j.jics.2024.101418","DOIUrl":"10.1016/j.jics.2024.101418","url":null,"abstract":"<div><div>In the realm of organic solar cell technology, current research is dedicated to enhancing the photovoltaic properties of donor-π-acceptor (D-π-A) materials to achieve higher power conversion efficiencies (PCE). This optimization focuses particularly on fine-tuning the conduction band and electrolytic characteristics to maximize performance. Addressing the growing demand for novel materials with enhanced optoelectronic properties in organic photovoltaic research, our proposed compound BT05, one of nine new benzothiadiazole-based D-π-A donor molecules (BT01-BT09), exhibits a power conversion efficiency (PCE) of 25 %, surpassing the 18 % PCE of the reference compound BTD-OMe. TD-DFT and DFT simulations illuminate how donor modifications enhance the photovoltaic characteristics of the proposed molecules. Higher open-circuit voltage (V<sub>OC</sub>) of 1.74–2.26 V, increase in binding energy (∼1.997), <em>λ</em><sub>max</sub> (470–476 nm), reduction in energy gap (4.25–4.65 eV), also validates the PCE results and confirm the usefulness of designed molecules (BT01-BT09). Moreover, D<sub>HOMO</sub> and A<sub>LUMO,</sub> TDM, reorganization energy <em>λ</em><sub>e</sub> (0.0124–0.0134) and <em>λ</em><sub>h</sub> (0.0094–0.0098), and NPA results also confirm that BT01-BT09 molecules unlock the organic solar cell's potential and advance sustainable energy solutions through innovative technology. Among all developed compounds, BT05 displays higher V<sub>OC</sub> (2.26 V), 87 % fill-factor, and 25 % PCE; hence, it is recommended in future solar cell applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101418"},"PeriodicalIF":3.2,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428719","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 : 2024-10-09DOI: 10.1016/j.jics.2024.101414
Ersin Demir , Hasan Kocaokutgen , Semiha Yenigun , Tevfik Ozen
In the investigation, diazonium derivatives of 2-aminophenol, 2-amino-4-methylphenol, 2-amino-4-chlorophenol, and 2-amino-5-nitrophenol reacted with gallic acid to produce four distinct o,o'-dihydroxyazo compounds. Description of the o,o'-dihydroxyazo compounds that were produced identified the substituent spectrum data using UV–Vis, FT-IR, NMR spectroscopy and MS spectrometry methods. The UV–Vis behaviors of compounds in ethanol and DMSO were noted at various pH values. The antioxidant, antimicrobial, and urease inhibitory activities of the compounds were determined spectrophotometrically and compared to standard compounds. The DPPH˙ scavenging and metal chelating activities of compound 4b were 2.17 ± 0.04 and 11.62 ± 0.64 μg/mL, respectively. Compounds exhibited an effective antibacterial activity against B. cereus. The urease inhibition capacity of compound 4c (IC50: 4.79 ± 0.01 μg/mL) was more effective than thiourea (IC50: 20.04 ± 0.16 μg/mL). Moreover, molecular docking calculations were used to assess the urease inhibition potentials, inhibition kinetics, and interactions of the synthesized compounds with antimicrobial enzymes and urease. The compounds had substantial impacts on density functional theory (DFT), molecular electrostatic potential (MEP), inhibition kinetics, enzyme inhibition, and PASS prediction tests. For this reason, molecular dynamics simulation and MM-PBSA energy calculation were performed to assess the compounds' stability during urease binding.
As a result, the effective pharmacological properties of the newly synthesized o,o'-dihydroxyazo compounds were revealed by different in vitro bioactivity tests and in silico calculations.
{"title":"Synthesis, spectral characterization and biological activities of o,o'-dihydroxyazo compounds containing gallic acid: Molecular docking and dynamics simulation and MM-PBSA studies","authors":"Ersin Demir , Hasan Kocaokutgen , Semiha Yenigun , Tevfik Ozen","doi":"10.1016/j.jics.2024.101414","DOIUrl":"10.1016/j.jics.2024.101414","url":null,"abstract":"<div><div>In the investigation, diazonium derivatives of 2-aminophenol, 2-amino-4-methylphenol, 2-amino-4-chlorophenol, and 2-amino-5-nitrophenol reacted with gallic acid to produce four distinct <em>o,o</em><em>'</em>-dihydroxyazo compounds. Description of the <em>o,o'</em>-dihydroxyazo compounds that were produced identified the substituent spectrum data using UV–Vis, FT-IR, NMR spectroscopy and MS spectrometry methods. The UV–Vis behaviors of compounds in ethanol and DMSO were noted at various pH values. The antioxidant, antimicrobial, and urease inhibitory activities of the compounds were determined spectrophotometrically and compared to standard compounds. The DPPH˙ scavenging and metal chelating activities of compound 4b were 2.17 ± 0.04 and 11.62 ± 0.64 μg/mL, respectively. Compounds exhibited an effective antibacterial activity against <em>B. cereus</em>. The urease inhibition capacity of compound 4c (IC<sub>50</sub>: 4.79 ± 0.01 μg/mL) was more effective than thiourea (IC<sub>50</sub>: 20.04 ± 0.16 μg/mL). Moreover, molecular docking calculations were used to assess the urease inhibition potentials, inhibition kinetics, and interactions of the synthesized compounds with antimicrobial enzymes and urease. The compounds had substantial impacts on density functional theory (DFT), molecular electrostatic potential (MEP), inhibition kinetics, enzyme inhibition, and PASS prediction tests. For this reason, molecular dynamics simulation and MM-PBSA energy calculation were performed to assess the compounds' stability during urease binding.</div><div>As a result, the effective pharmacological properties of the newly synthesized <em>o,o'</em>-dihydroxyazo compounds were revealed by different <em>in vitro</em> bioactivity tests and <em>in silico</em> calculations.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101414"},"PeriodicalIF":3.2,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538231","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 : 2024-10-06DOI: 10.1016/j.jics.2024.101415
Sarita Yadav, Neetu Sehrawat, Minakshi Sharma
Cholesterol plays a pivotal role in human health, serving as a crucial biomarker for cardiovascular diseases, including myocardial infarction. This study presents the development of an innovative amperometric cholesterol biosensor that enhances the detection and quantification of cholesterol levels in serum. The biosensor integrates cholesterol oxidase (ChOx) nanoparticles with a modified electrode, leveraging the unique properties of platinum nanoparticles (PtNPs) and graphene nanosheets (GNs) to improve sensitivity and stability. The synthesis of PtNPs was achieved using Camellia sinensis extract, while graphene oxide was reduced to form GNs. At 2.39 mg/mL or above is deemed a biomarker for cardiovascular disorders, peripheral artery disease, heart attack, diabetes mellitus, strokes, and hypertension. The monitoring of serum cholesterol level is therefore very significant. In the present study, an innovative amperometric cholesterol biosensor was constructed by immobilizing nanoparticles of cholesterol oxidase onto a pencil graphite (PG) electrode modified with graphene nanosheets (GNs), platinum nanoparticles (PtNPs), and chitosan (CHIT). At various stages of construction, the modified electrode was characterized by employing electrical impedance spectroscopy (EIS) and cyclic voltammetry (CV), scanning electron microscopy (SEM), and energy dispersive X-ray (EDX) spectroscopy. The biosensor responded best when run at 0.14Vs-1 at optimal pH and temperature of 8.0 and 35°C respectively. The biosensor has a wide linear range (0.1mg/mL-7.5 mg/mL), with great sensitivity (0.89 mA cm−1mgmL−1) and a low limit of detection (0.97 mg/mL). This research not only contributes to the field of biosensing but also offers a promising tool for the early diagnosis of cholesterol-related health issues, paving the way for enhanced cardiovascular disease management.
{"title":"An improved amperometric cholesterol biosensor based on cholesterol oxidase nanostructures for pre-diagnosis of myocardial infarction","authors":"Sarita Yadav, Neetu Sehrawat, Minakshi Sharma","doi":"10.1016/j.jics.2024.101415","DOIUrl":"10.1016/j.jics.2024.101415","url":null,"abstract":"<div><div>Cholesterol plays a pivotal role in human health, serving as a crucial biomarker for cardiovascular diseases, including myocardial infarction. This study presents the development of an innovative amperometric cholesterol biosensor that enhances the detection and quantification of cholesterol levels in serum. The biosensor integrates cholesterol oxidase (ChOx) nanoparticles with a modified electrode, leveraging the unique properties of platinum nanoparticles (PtNPs) and graphene nanosheets (GNs) to improve sensitivity and stability. The synthesis of PtNPs was achieved using Camellia sinensis extract, while graphene oxide was reduced to form GNs. At 2.39 mg/mL or above is deemed a biomarker for cardiovascular disorders, peripheral artery disease, heart attack, diabetes mellitus, strokes, and hypertension. The monitoring of serum cholesterol level is therefore very significant. In the present study, an innovative amperometric cholesterol biosensor was constructed by immobilizing nanoparticles of cholesterol oxidase onto a pencil graphite (PG) electrode modified with graphene nanosheets (GNs), platinum nanoparticles (PtNPs), and chitosan (CHIT). At various stages of construction, the modified electrode was characterized by employing electrical impedance spectroscopy (EIS) and cyclic voltammetry (CV), scanning electron microscopy (SEM), and energy dispersive X-ray (EDX) spectroscopy. The biosensor responded best when run at 0.14Vs<sup>-1</sup> at optimal pH and temperature of 8.0 and 35°C respectively. The biosensor has a wide linear range (0.1mg/mL-7.5 mg/mL), with great sensitivity (0.89 mA cm<sup>−1</sup>mgmL<sup>−1</sup>) and a low limit of detection (0.97 mg/mL). This research not only contributes to the field of biosensing but also offers a promising tool for the early diagnosis of cholesterol-related health issues, paving the way for enhanced cardiovascular disease management.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101415"},"PeriodicalIF":3.2,"publicationDate":"2024-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428717","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 : 2024-10-05DOI: 10.1016/j.jics.2024.101412
Barış Kiriş , Hasan Uslu , Dheiver Santos , Sinem Büyüksaatçı Kiriş , Yavuz Selim Aşçı
Mandelic acid is an important carboxylic acid used in pharmaceutical industries. It is also important to use it as a purified form. In this study, selective extraction of mandelic acid was done by tri-octyl-phosphine oxide (TOPO) diluted in different solvents such as methyl isobutyl ketone, 1-octanol, octyl acetate, dimethyl phthalate, 2-octanone, cyclohexane and toluene. The high selectivity of mandelic acid from aqueous solution was supported by thermodynamic parameters (loading factor, distribution coefficient, and extraction efficiency). The obtained values for each solvent were applied to the Neural Network Analysis to predict phase equilibrium behaviour in ternary systems. The results showed the highest mandelic acid extraction efficiency (93.65 %) and distribution coefficient (14.74) were attained with the organic phase mixture prepared with MIBK and TOPO. Also, it was found that extraction efficiencies increased with increasing TOPO amount in the medium for all studied solvents.
{"title":"Extraction of mandelic acid with tri-octyl-phosphine oxide (TOPO) in different solvents: Equilibrium and neural network analysis","authors":"Barış Kiriş , Hasan Uslu , Dheiver Santos , Sinem Büyüksaatçı Kiriş , Yavuz Selim Aşçı","doi":"10.1016/j.jics.2024.101412","DOIUrl":"10.1016/j.jics.2024.101412","url":null,"abstract":"<div><div>Mandelic acid is an important carboxylic acid used in pharmaceutical industries. It is also important to use it as a purified form. In this study, selective extraction of mandelic acid was done by tri-octyl-phosphine oxide (TOPO) diluted in different solvents such as methyl isobutyl ketone, 1-octanol, octyl acetate, dimethyl phthalate, 2-octanone, cyclohexane and toluene. The high selectivity of mandelic acid from aqueous solution was supported by thermodynamic parameters (loading factor, distribution coefficient, and extraction efficiency). The obtained values for each solvent were applied to the Neural Network Analysis to predict phase equilibrium behaviour in ternary systems. The results showed the highest mandelic acid extraction efficiency (93.65 %) and distribution coefficient (14.74) were attained with the organic phase mixture prepared with MIBK and TOPO. Also, it was found that extraction efficiencies increased with increasing TOPO amount in the medium for all studied solvents.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101412"},"PeriodicalIF":3.2,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428715","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 : 2024-10-05DOI: 10.1016/j.jics.2024.101411
Bavaji Syed Rahman, A. Jafar Ahamed
Modified hummers method to synthesise GO from powdered graphite and sodium molybdate, then green synthesised Cu2O/MoS2/rGO nanostructure prepared by economical microwave approach. XRD analysis proved that Cu2O and MoS2/rGO were present in the sample. FTIR spectra revealed a Cu2O group at around 620 cm−1, whilst EDAX analysis revealed Mo, Cu, S, O, and C characteristic bands. rGO material resembles the SEM image of Cu2O/MoS2-rGo in appearance, with dendritic morphologies of Cu2O and MoS2 sheets on its exterior. When applied to nearby r-GO sheet formations, MoS2 thins down the layers. Incorporating rGO, a conductive material, into the MoS2/rGO composite greatly enhanced its capacity to store charges. Improved storage properties of the composite led to charge-discharge curves that were more symmetrical than those of pure MoS2. The significant heterostructure of 2D materials is responsible for their remarkable cyclic stability. Supercapacitors with a Cu2O/MoS2/r-GO nanostructure as manufactured are safe for use with batteries. Building 2D and 3D heterostructures to improve energy storage systems of the future is the goal of this endeavor.
{"title":"Design and fabrication OF Cu2O@MoS2/r-Go dendrite binary electrode for quasi – Symmetric capacitor- sustainable approach","authors":"Bavaji Syed Rahman, A. Jafar Ahamed","doi":"10.1016/j.jics.2024.101411","DOIUrl":"10.1016/j.jics.2024.101411","url":null,"abstract":"<div><div>Modified hummers method to synthesise GO from powdered graphite and sodium molybdate, then green synthesised Cu<sub>2</sub>O/MoS<sub>2</sub>/rGO nanostructure prepared by economical microwave approach. XRD analysis proved that Cu<sub>2</sub>O and MoS<sub>2</sub>/rGO were present in the sample. FTIR spectra revealed a Cu<sub>2</sub>O group at around 620 cm<sup>−1</sup>, whilst EDAX analysis revealed Mo, Cu, S, O, and C characteristic bands. rGO material resembles the SEM image of Cu<sub>2</sub>O/MoS<sub>2</sub>-rGo in appearance, with dendritic morphologies of Cu<sub>2</sub>O and MoS<sub>2</sub> sheets on its exterior. When applied to nearby r-GO sheet formations, MoS2 thins down the layers. Incorporating rGO, a conductive material, into the MoS<sub>2</sub>/rGO composite greatly enhanced its capacity to store charges. Improved storage properties of the composite led to charge-discharge curves that were more symmetrical than those of pure MoS<sub>2</sub>. The significant heterostructure of 2D materials is responsible for their remarkable cyclic stability. Supercapacitors with a Cu<sub>2</sub>O/MoS<sub>2</sub>/r-GO nanostructure as manufactured are safe for use with batteries. Building 2D and 3D heterostructures to improve energy storage systems of the future is the goal of this endeavor.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101411"},"PeriodicalIF":3.2,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538468","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 study focused on analysing the kinetics of halloysite decomposition using the differential thermal analysis (DTA) technique. Tests were carried out across a temperature span from ambient temperature to 1673 K, employing heating rates spanning from 5 to 20 °C.min−1. X-ray diffraction and Fourier transform infrared spectroscopy (FT-IR) were utilized to identify the phases formed at different temperatures. Activation energies for halloysite decomposition were determined through isothermal and non-isothermal treatments, yielding values of approximately 151.68 kJ mol−1 and 173.14 kJ mol−1, respectively. The Ligero method's Avrami constant parameter () and the Matusita method's numerical factor parameter (), linked to crystal growth dimensions, were both around 1.5. These findings indicate that the degradation of halloysite is primarily governed by bulk nucleation, succeeded by the 3-dimensional growth of meta-halloysite characterized by polyhedron-like structure, regulated by diffusion from a consistent number of nuclei. The frequency factor for halloysite dehydroxylation was established at 8.48 × 10⁸ s⁻1.
{"title":"Investigation of halloysite thermal decomposition through differential thermal analysis (DTA): Mechanism and kinetics assessment","authors":"Amina Raghdi , Menad Heraiz , Mohammed Rasheed , Ahcen Keziz","doi":"10.1016/j.jics.2024.101413","DOIUrl":"10.1016/j.jics.2024.101413","url":null,"abstract":"<div><div>The study focused on analysing the kinetics of halloysite decomposition using the differential thermal analysis (DTA) technique. Tests were carried out across a temperature span from ambient temperature to 1673 K, employing heating rates spanning from 5 to 20 °C.min<sup>−1</sup>. X-ray diffraction and Fourier transform infrared spectroscopy (FT-IR) were utilized to identify the phases formed at different temperatures. Activation energies for halloysite decomposition were determined through isothermal and non-isothermal treatments, yielding values of approximately 151.68 kJ mol<sup>−1</sup> and 173.14 kJ mol<sup>−1</sup>, respectively. The Ligero method's Avrami constant parameter (<span><math><mrow><mi>n</mi></mrow></math></span>) and the Matusita method's numerical factor parameter (<span><math><mrow><mi>m</mi></mrow></math></span>), linked to crystal growth dimensions, were both around 1.5. These findings indicate that the degradation of halloysite is primarily governed by bulk nucleation, succeeded by the 3-dimensional growth of <em>meta</em>-halloysite characterized by polyhedron-like structure, regulated by diffusion from a consistent number of nuclei. The frequency factor for halloysite dehydroxylation was established at 8.48 × 10⁸ s⁻<sup>1</sup>.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101413"},"PeriodicalIF":3.2,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428716","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 : 2024-10-04DOI: 10.1016/j.jics.2024.101409
Nituraj Mushahary , Angita Sarkar , Bipul Das , Samuel Lalthazuala Rokhum , Sanjay Basumatary
In recent years, the treatment of synthetic dyes has become an environmental concern. In this study, a single step calcination process was used to develop the inventive, simple, and inexpensive adsorbent CC-GO/CC-K2CO3 composite. The composite was employed for the treatment of methylene blue (MB), a cationic dye. Several characterization methods including powder XRD, FTIR, XPS, BET, FESEM, EDX, Raman, and HRTEM techniques were utilized for the analysis of the composite. The surface area and mean pore diameter of CC-GO/CC-K2CO3 were 32.651 m2 g−1 and 3.71 nm, respectively. The adsorption experiment showed that optimal parameters for the removal of MB dye are at an adsorbent dose of 60 mg, initial dye concentration of 80 mg/L, contact time of 150 min, and pH value of 12 at room temperature. Under optimized conditions, CC-GO evidences a removal efficiency of 70.34 ± 1.36 % while after incorporation with CC-K2CO3 the removal capacity sharply increases up to 98.10 ± 0.4 %. Kinetic and isotherm models were used to analyze the removal rate constant and equilibrium adsorption capacity under various adsorption environments. The adsorption study was found to follow the models of pseudo-second order kinetic and Freundlich isotherm. The CC-GO/CC-K2CO3 composite has the maximum adsorption capacity (MAC) of 160.77 mg/g established by the Langmuir isotherm. The prepared composite has demonstrated the capacity to be recycled up to three times with a gradual decrease in its adsorption behavior, exhibiting removal efficiency of 61.66 ± 2.04 %.
A cost estimation study of the composite was also performed to assess its cost effectiveness.
{"title":"A facile and green synthesis of corn cob-based graphene oxide and its modification with corn cob-K2CO3 for efficient removal of methylene blue dye: Adsorption mechanism, isotherm, and kinetic studies","authors":"Nituraj Mushahary , Angita Sarkar , Bipul Das , Samuel Lalthazuala Rokhum , Sanjay Basumatary","doi":"10.1016/j.jics.2024.101409","DOIUrl":"10.1016/j.jics.2024.101409","url":null,"abstract":"<div><div>In recent years, the treatment of synthetic dyes has become an environmental concern. In this study, a single step calcination process was used to develop the inventive, simple, and inexpensive adsorbent CC-GO/CC-K<sub>2</sub>CO<sub>3</sub> composite. The composite was employed for the treatment of methylene blue (MB), a cationic dye. Several characterization methods including powder XRD, FTIR, XPS, BET, FESEM, EDX, Raman, and HRTEM techniques were utilized for the analysis of the composite. The surface area and mean pore diameter of CC-GO/CC-K<sub>2</sub>CO<sub>3</sub> were 32.651 m<sup>2</sup> g<sup>−1</sup> and 3.71 nm, respectively. The adsorption experiment showed that optimal parameters for the removal of MB dye are at an adsorbent dose of 60 mg, initial dye concentration of 80 mg/L, contact time of 150 min, and pH value of 12 at room temperature. Under optimized conditions, CC-GO evidences a removal efficiency of 70.34 ± 1.36 % while after incorporation with CC-K<sub>2</sub>CO<sub>3</sub> the removal capacity sharply increases up to 98.10 ± 0.4 %. Kinetic and isotherm models were used to analyze the removal rate constant and equilibrium adsorption capacity under various adsorption environments. The adsorption study was found to follow the models of pseudo-second order kinetic and Freundlich isotherm. The CC-GO/CC-K<sub>2</sub>CO<sub>3</sub> composite has the maximum adsorption capacity (MAC) of 160.77 mg/g established by the Langmuir isotherm. The prepared composite has demonstrated the capacity to be recycled up to three times with a gradual decrease in its adsorption behavior, exhibiting removal efficiency of 61.66 ± 2.04 %.</div><div>A cost estimation study of the composite was also performed to assess its cost effectiveness.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101409"},"PeriodicalIF":3.2,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428637","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 : 2024-10-03DOI: 10.1016/j.jics.2024.101408
Robin Marlar Rajendran, Sangeeta Garg, Shailendra Bajpai
In this work, the influence of initial solution pH on membrane performance was carried out for arsenic (III) removal using spiral wound polyethersulfone (HFN300) Nanofiltration membrane at pilot scale. The rejection percentage was found to increase from 49 % to 96 % while increasing initial solution pH from 4 to 10. Speciation of arsenic, solute-membrane affinity, electric-migration effect along with convection and diffusion were found to be dominant mechanisms for arsenic removal. Donnan Steric Pore Model was selected to estimate the membrane parameters including pore radius (0.313 nm), membrane thickness (2.17 μm), and membrane charge density (−3.56 mol/m3).Excellent agreements were found between the experimental and simulated values for all the studied pH range. Selected model works satisfactorily within 10 % of error for both rejection percentage and permeate flow. Economic feasibility study was carried out for the rural population (India) and total annualized cost was found to be USD 0.90/m3 that seems both reasonable and affordable for arsenic free drinking water. It can be concluded that annualized production cost was dependent on membrane lifespan, electricity tariff, per capita, population size, arsenic feed concentration, etc. The result obtained in the study suggests the feasibility of using the NF process in removing arsenic from contaminated water. Overall, the study provides valuable insights into the mechanisms governing arsenic (III) removal through nanofiltration process using spiral wound polyethersulfone nanofiltration membrane at pilot scale, demonstrating the effectiveness of pH optimization and membrane modelling in improving removal efficiency, which can contribute to the development of cost-effective solutions for safe drinking water in arsenic-affected rural areas.
{"title":"Techno-economic analysis of arsenic (III) removal using spiral wound polyethersulfone nanofiltration membrane at pilot scale","authors":"Robin Marlar Rajendran, Sangeeta Garg, Shailendra Bajpai","doi":"10.1016/j.jics.2024.101408","DOIUrl":"10.1016/j.jics.2024.101408","url":null,"abstract":"<div><div>In this work, the influence of initial solution pH on membrane performance was carried out for arsenic (III) removal using spiral wound polyethersulfone (HFN300) Nanofiltration membrane at pilot scale. The rejection percentage was found to increase from 49 % to 96 % while increasing initial solution pH from 4 to 10. Speciation of arsenic, solute-membrane affinity, electric-migration effect along with convection and diffusion were found to be dominant mechanisms for arsenic removal. Donnan Steric Pore Model was selected to estimate the membrane parameters including pore radius (0.313 nm), membrane thickness (2.17 μm), and membrane charge density (−3.56 mol/m3).Excellent agreements were found between the experimental and simulated values for all the studied pH range. Selected model works satisfactorily within 10 % of error for both rejection percentage and permeate flow. Economic feasibility study was carried out for the rural population (India) and total annualized cost was found to be USD 0.90/m<sup>3</sup> that seems both reasonable and affordable for arsenic free drinking water. It can be concluded that annualized production cost was dependent on membrane lifespan, electricity tariff, per capita, population size, arsenic feed concentration, etc. The result obtained in the study suggests the feasibility of using the NF process in removing arsenic from contaminated water. Overall, the study provides valuable insights into the mechanisms governing arsenic (III) removal through nanofiltration process using spiral wound polyethersulfone nanofiltration membrane at pilot scale, demonstrating the effectiveness of pH optimization and membrane modelling in improving removal efficiency, which can contribute to the development of cost-effective solutions for safe drinking water in arsenic-affected rural areas<strong>.</strong></div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101408"},"PeriodicalIF":3.2,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428714","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 : 2024-10-02DOI: 10.1016/j.jics.2024.101407
Bibek Saha , Gourav Shil , Animesh Debnath , Biswajit Saha
In this study, an organometallic composite, namely a polypyrrole-encapsulated zirconium oxide (ZrO2/PPy) nanocomposite, was developed and used to eliminate Victoria blue dye (VB) from water system. Specific surface area of the ZrO2/PPy obtained from BET study was observed to be 61.822 m2/g. Solution pH of 7.0, ZrO2/PPy nanocomposite dose of 0.8 g/L, sonication period of 40 min and initial VB dye concentration of 50 mg/L were chosen as optimal test parameters, at which 86.23 (±1.15) % of VB dye elimination was observed. The VB dye uptake process follows pseudo-second-order kinetic model and Langmuir isotherm model, with the later providing the maximum VB dye adsorption capacity of ZrO2/PPy nanocomposite as 238.09 mg/g. Thermodynamics study suggests the spontaneous (ΔGo< 0) and endothermic (ΔHo> 0) nature of the adsorption study. Food processing wastewater causes maximum hindrance (∼20 (±0.90) % −25 (±1.03) %) in the VB dye uptake process while the presence of phosphate (PO43−) ions can create highest interference (∼17 (±0.93) % −19 (±1.08) %) in the VB dye uptake process. At the optimum test parameter values (adsorbent dose: 1.3 g/L, initial VB dye concentration: 20 mg/L, sonication period: 70 min) as suggested by response surface methodology (RSM), maximum VB dye elimination of ∼96 % was observed. Electrostatic attraction, π–π interaction and hydrogen bond formation are amongst the major uptake mechanisms. Regeneration study indicates ∼19 (±1.36) % of decrease in VB dye elimination (%) after fifth cycle of reuse. The lab scale and industrial scale fabrication expense of 1.0 kg of ZrO2/PPy nanocomposite were obtained as 75.74 and 22.20 USD, respectively. The findings of this study suggest the potential of ZrO2/PPy nanocomposite as an effective and economically viable adsorbent to eliminate VB dye from wastewater.
{"title":"Process optimization of victoria blue dye removal using polypyrrole-encapsulated zirconium oxide: Mechanistic pathway and economic assessment","authors":"Bibek Saha , Gourav Shil , Animesh Debnath , Biswajit Saha","doi":"10.1016/j.jics.2024.101407","DOIUrl":"10.1016/j.jics.2024.101407","url":null,"abstract":"<div><div>In this study, an organometallic composite, namely a polypyrrole-encapsulated zirconium oxide (ZrO<sub>2</sub>/PPy) nanocomposite, was developed and used to eliminate Victoria blue dye (VB) from water system. Specific surface area of the ZrO<sub>2</sub>/PPy obtained from BET study was observed to be 61.822 m<sup>2</sup>/g. Solution pH of 7.0, ZrO<sub>2</sub>/PPy nanocomposite dose of 0.8 g/L, sonication period of 40 min and initial VB dye concentration of 50 mg/L were chosen as optimal test parameters, at which 86.23 (±1.15) % of VB dye elimination was observed. The VB dye uptake process follows pseudo-second-order kinetic model and Langmuir isotherm model, with the later providing the maximum VB dye adsorption capacity of ZrO<sub>2</sub>/PPy nanocomposite as 238.09 mg/g. Thermodynamics study suggests the spontaneous (ΔG<sup>o</sup>< 0) and endothermic (ΔH<sup>o</sup>> 0) nature of the adsorption study. Food processing wastewater causes maximum hindrance (∼20 (±0.90) % −25 (±1.03) %) in the VB dye uptake process while the presence of phosphate (PO<sub>4</sub><sup>3−</sup>) ions can create highest interference (∼17 (±0.93) % −19 (±1.08) %) in the VB dye uptake process. At the optimum test parameter values (adsorbent dose: 1.3 g/L, initial VB dye concentration: 20 mg/L, sonication period: 70 min) as suggested by response surface methodology (RSM), maximum VB dye elimination of ∼96 % was observed. Electrostatic attraction, π–π interaction and hydrogen bond formation are amongst the major uptake mechanisms. Regeneration study indicates ∼19 (±1.36) % of decrease in VB dye elimination (%) after fifth cycle of reuse. The lab scale and industrial scale fabrication expense of 1.0 kg of ZrO<sub>2</sub>/PPy nanocomposite were obtained as 75.74 and 22.20 USD, respectively. The findings of this study suggest the potential of ZrO<sub>2</sub>/PPy nanocomposite as an effective and economically viable adsorbent to eliminate VB dye from wastewater.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101407"},"PeriodicalIF":3.2,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428636","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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