jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chironjit Kumar Shaha | S. K. Saha | Md. Abdullah Al Mahmud | Md. Kawsar Alam | Subarna Karmaker | Tapan Saha
Source: ACS Omega (article, 2025-09-05)
Field: Chemistry — Organic Chemistry

Exploring the Adsorption Efficiency of Sulfonated Graphene Oxide for Ciprofloxacin Removal from Aqueous Solution: Insights from Density Functional Theory, Kinetics, Thermodynamics, and Reusability The pollution of water resources with pharmaceutical substances poses a critical threat to global health and environmental stability. This study demonstrates a highly effective method for removing ciprofloxacin, a broad-spectrum antibiotic and pharmaceutical contaminant, from aqueous solutions using sulfonated graphene oxide (SGO) as an adsorbent. Comprehensive experiments, supported by density functional theory (DFT) analysis, confirm the strong interaction between ciprofloxacin and SGO through microscopy, spectroscopy, and theoretical techniques. The study rigorously evaluates the impacts of adsorption time, medium pH, adsorbent quantity, ciprofloxacin concentration, inorganic cations, and temperature on adsorption performance, providing compelling evidence of SGO's superior performance in mitigating this pressing environmental issue. Results reveal that the adsorption process follows a pseudo-second-order kinetic model and aligns with the Langmuir isotherm, underscoring SGO's high affinity for ciprofloxacin. SGO achieved a significant maximum uptake capacity of 1000.00 μmol/g within 240 min at a low adsorbent dose of 0.2 g/L and optimal pH of 4.0. Thermodynamic assessments indicate that ciprofloxacin adsorption on SGO is both spontaneous and endothermic. Additionally, ciprofloxacin release from antibiotic-loaded SGO was notably high (99.14%) in a solution of 1 M HCl in DMF, and SGO retained over 95.78% of its initial adsorption capacity after five adsorption-desorption cycles, demonstrating its robustness and reusability. These findings strongly position SGO among graphene oxide and their derivatives as a promising and sustainable adsorbent for removing pharmaceutical contaminants, particularly ciprofloxacin, from aqueous solutions. This offers significant potential for advancing water purification technologies in healthcare and environmental applications. Aqueous solution ; Graphene ; Adsorption ; Kinetics ; Reusability ; Oxide ; Density functional theory ; Thermodynamics ; Chemistry ; Materials science ; Chemical engineering ; Computational chemistry ; Nanotechnology ; Physical chemistry ; Organic chemistry ; Computer science ; Physics Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Membrane Separation Technologies
Authors: Krystyna Pyrzyńska | Krzysztof Kilian
Source: Molecules (review, 2025-05-21)
Field: Materials Science — Materials Chemistry

Porphyrin-Based Sorbents for the Enrichment and Removal of Metal Ions Porphyrins and their derivatives are excellent materials with specific physical and photochemical properties in medical, chemical, and technological applications. In chemistry, their properties are applied to create new functional materials with specific characteristics, such as porphyrin-based sorbents combined with porous organic polymers, silica, carbon nanostructures, or metal-organic frameworks. This review covers the applications of porphyrins and metalloporphyrins in preparing and using sorbents for metal ion enrichment and their separation. Uncommon applications that utilize specific properties of porphyrins, such as light-enhanced processes and redox properties for selective sorption and photocatalytic conversion of metal ions, are also discussed. These applications suggest new fields of use, such as the removal or recycling of metals from electronic waste or the selective elimination of heavy metals from the environment. Porphyrin ; Metal ions in aqueous solution ; Sorption ; Metal ; Redox ; Photocatalysis ; Metal-organic framework ; Materials science ; Polymer ; Carbon fibers ; Porosity ; Ion ; Chemistry ; Chemical engineering ; Inorganic chemistry ; Nanotechnology ; Organic chemistry ; Catalysis ; Adsorption Porphyrin and Phthalocyanine Chemistry ; Covalent Organic Framework Applications ; Molecular Sensors and Ion Detection
Authors: Sylwia Slesinska | Bénédicte Réty | Camélia Matei Ghimbeu | Krzysztof Fic | Jakub Menzel
Source: ACS Applied Energy Materials (article, 2025-01-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Identifying the Activated Carbon Electrode Aging Pathways in Lithium-Ion Hybrid Capacitors This paper reports on several mechanisms of carbon aging in a hybrid lithium-ion capacitor operating with 1 mol L<sup>-1</sup> LiPF<sub>6</sub> in an ethylene carbonate/dimethyl carbonate 1:1 vol/vol electrolyte. Carbon electrodes were subjected to a constant polarization protocol (i.e., floating) at various voltages and analyzed postmortem via several complementary techniques. The selected protocol was able to simulate the behavior of the real system. Due to the use of metallic lithium as the counter electrode, the influence of battery-like aging mechanisms was assumed to be limited. Our approach focused on the aging mechanisms related to the carbon electrode and determined the structural and chemical changes leading to energy fading in lithium-ion hybrid capacitors. It was shown that an increase in applied voltage not only results in faster system degradation but directs the aging chemistry to different pathways: at moderate voltage values, both capacitance loss and simultaneous increase in resistance predominate. This could be associated with the decrease in carbon surface area and possible pore clogging with by-products of electrolyte degradation and carbon oxidation disrupting the C sp<sup>2</sup> network. When high voltage is applied, further oxidation of carbon occurs with an increase in measured resistance that leads to the relevant end-of-life criterion to be reached. Detailed postmortem analysis results attributed it to the formation of phenol and ether groups together with electrolyte decomposition products, higher oxidation levels, and structure degradation. It was evidenced that the decrease in the overall carbon conductivity and, in certain cases, modification of the textural properties ultimately aggravates the capacitor performance. Lithium (medication) ; Electrode ; Capacitor ; Materials science ; Carbon fibers ; Ion ; Chemistry ; Electrical engineering ; Composite material ; Medicine ; Voltage ; Internal medicine ; Engineering ; Composite number Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced Battery Technologies Research
Authors: Walaa A. Shaltout | Asaad F. Hassan | Maha Elsayed | H. Hafez
Source: Materials Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Utilization of a cadmium sulfide/nickel–ferric layered double hydroxide nanocomposite decorated with silver nanoparticles for efficient adsorption and photocatalytic degradation of 2,4-dichlorophenoxyacetic acid Ag@CdS/Ni-Fe LDH nanocomposite was fabricated as efficient adsorbent and heterojunction photocatalyst fot the 2,4-D removal. Hydroxide ; Adsorption ; Nickel ; Photocatalysis ; Degradation (telecommunications) ; Nanocomposite ; Cadmium sulfide ; Nanoparticle ; Sulfide ; Ferric ; Materials science ; Cadmium ; Inorganic chemistry ; Chemistry ; Nuclear chemistry ; Chemical engineering ; Catalysis ; Metallurgy ; Nanotechnology ; Organic chemistry Layered Double Hydroxides Synthesis and Applications ; Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques
Authors: Doha Berraaouan | Mohamed Tirinsi | Ramzi A. Mothana | Hanan M. Al‐Yousef | Marie‐Laure Fauconnier | Samira Salhi | Abdesselam Tahani
Source: Bioresources and Bioprocessing (article, 2025-06-06)
Field: Materials Science — Materials Chemistry

Investigation into the role of layered nanoporous modified clays for adsorption/desorption of rosemary essential oil in the gas phase and the ability of this system as an antioxidant and preservation agent in food applications A new green composite material with antioxidant properties and specific-targeting capabilities was developed using Montmorillonite Clay in modified forms for rosemary essential oil gaseous adsorption without harmful chemicals or excessive heat. The modified clays were tested for their adsorption capabilities, with the sodic clay showing the highest affinity for the essential oil. The study also found that the adsorbed essential oil on sodic clay had the highest antioxidant activity compared to the organic and pillared clays. Adsorption isotherms revealed values of 40, 30, and 18 mg g<sup>-1</sup> for sodic, organic, and pillared clay respectively. To assess the experimental data three models were used: First Order, Second Order, and Intra-particular Diffusion. According to the models' data, the Second Order model fits the experimental results. These results suggest combining modified clays with essential oils can create materials suitable for controlled release systems in food and pharmaceutical applications. Highlights The capacity of gaseous adsorption of REO on sodic, organic, and pillared clays depends essentially on the interaction between the clay's external surface and the essential oil-active molecules. Adsorbed essential oil on clays' surfaces without any direct contact shows an antioxidant activity against DPPH that can be explored in further research concerning food packaging, drug delivery…etc. The desorbed amount of REO is practically less than half of the adsorbed quantity which involves both physisorption and chemisorption interactions. Adsorption ; Physisorption ; Desorption ; Essential oil ; Montmorillonite ; Chemistry ; Chemical engineering ; Chemisorption ; DPPH ; Materials science ; Antioxidant ; Organic chemistry ; Chromatography Mesoporous Materials and Catalysis ; Analytical Chemistry and Chromatography ; Adsorption, diffusion, and thermodynamic properties of materials
Authors: Qingyun Shi | Risheng Bai | Chunmin Zhang | Pai Huang | Jiale Li | Chunli Wang | Jianguang Yuan | Ying Wang | Dongming Yin | Limin Wang | Han Zhu | Yong Cheng
Source: Advanced Energy Materials (article, 2025-12-17)
Field: Materials Science — Materials Chemistry

Facet‐Engineered Anatase TiO <sub>2</sub> Nanoflowers with Anchored Single‐Atom Pd for Ultrafast Hydrogen Storage Kinetics Abstract Securing a clean and sustainable energy future hinges on developing high‐performance hydrogen storage technologies. However, the widely practical application is hindered by slow kinetics and high thermodynamic stability. Herein, a facet‐engineered strategy is developed to modulate metal–support interactions by constructing marimo‐like anatase TiO 2 nanoflowers enriched with {001} facets as scaffolds for Pd single atoms (PdSAs/A‐TiO 2 ). Strong Pd–O bonding and nano‐confinement ensure atomic dispersion and electronic coupling. The MgH 2 ‐PdSAs/A‐TiO 2 composite exhibits ultrafast H 2 release (6 wt.% in 3.5 min at 250°C) and absorption (1.2 wt.% in 5 min at 25°C). PdSAs‐induced electronic modulation shifts Ti 3d states toward the Fermi level, enhancing hydrogen activation and reducing the energy barrier of rate‐determining step (RDS) in Mg/MgH 2 from 1.43 to 0.31 eV. A high capacity retention of 92.6% after 10 dehydrogenation/re‐hydrogenation cycles at 300°C is achieved by MgH 2 ‐PdSAs/A‐TiO 2 NFs, in sharp contrast to ball‐milled MgH 2 (46.1%). In situ formation of a MgTi 2 O 4 interfacial phase replaces the inert MgO layer, providing a fast hydrogen transport network that facilitates H‐atom migration between PdSAs and the Mg matrix. This facet‐directed single‐atom and interfacial phase engineering concept offers a unified strategy to overcome thermodynamic and kinetic bottlenecks in MgH 2 ‐based hydrogen storage. Hydrogen storage ; Anatase ; Kinetics ; Hydrogen ; Phase (matter) ; Dispersion (optics) ; Nanoparticle ; Energy storage Hydrogen Storage and Materials ; Electrocatalysts for Energy Conversion ; Hybrid Renewable Energy Systems
Authors: Abdulmohsen Ali Alshehri | Laila M. Al-Harbi | Maqsood Ahmad Malik
Source: Polymers (article, 2025-10-14)
Field: Chemistry — Organic Chemistry

Chitosan-Templated Synthesis of Fe2O3, NiO, and NiFe2O4 Nanoparticles for Efficient Methylene Blue Dye Removal Textile production contributes significantly to water pollution, making dye removal crucial for protecting water resources from toxic textile waste. The use of nano-adsorbents for water purification has emerged as a promising approach to removing pollutants from wastewater. Nickel Ferrite (NiFe<sub>2</sub>O<sub>4</sub>), Iron Oxide (Fe<sub>2</sub>O<sub>3</sub>), and Nickel Oxide (NiO) nanoparticles (NPs) were prepared via an auto-combustion sol-gel technique using chitosan as a capping and stabilizing agent. The prepared nanomaterials were characterized using various techniques such as XRD, UV-Vis DRS, FT-IR, Raman, EDX, SEM, and TEM to confirm their structure, particle size, morphology, functional groups on the surface, and optical properties. Subsequently, the adsorption of the methylene blue (MB) dye using the prepared nanomaterials was studied. NiFe<sub>2</sub>O<sub>4</sub> NPs exhibited the best adsorption behavior compared to the mono-metal oxides. Moreover, all prepared nanomaterials were compatible with the pseudo-second-order model. Further investigations were conducted for NiFe<sub>2</sub>O<sub>4</sub> NPs, showing that both the Freundlich and Langmuir isotherm models can explain the adsorption of the MB dye on the surface of NiFe<sub>2</sub>O<sub>4</sub> NPs. Factors affecting MB dye adsorption were discussed, such as adsorbent dose, concentration of the MB dye, contact time, pH, and temperature. NiFe<sub>2</sub>O<sub>4</sub> NPs exhibited a maximum removal efficiency of the MB dye, reaching 96.8% at pH 8. Different water sources were used to evaluate the ability of NiFe<sub>2</sub>O<sub>4</sub> NPs to purify a wide range of water types. Adsorption ; Methylene blue ; Nanomaterials ; Freundlich equation ; Langmuir ; Nanoparticle ; Nickel oxide ; Portable water purification Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Magnetic Properties and Synthesis of Ferrites
Authors: Cresten Moodley | Kaushik Mallick | Alfred Muller | D. Bradley G. Williams
Source: ChemistrySelect (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Transition‐ and Lanthanide‐Metal‐Based Coordination Polymers Offer Efficient Methylene Blue Adsorption Abstract This study presents a novel approach toward wastewater remediation via the synthesis of a series of coordination polymers that combine benzene‐1,4‐dicarboxylic acid, benzene‐1,4‐dihydroxamic acid, and 5‐nitroisophthalic acid linkers with Cu, Cr, Ce, and La metal salts to target efficient methylene blue removal. Through a detailed characterization process using techniques like ¹H NMR, PXRD, FTIR, TGA, SEM‐EDX, ICP‐OES, and BET, the structural and surface properties of these CPs were optimized for stability and enhanced adsorption performance. Notably, the CPs exhibited rapid MB adsorption within 10 min and followed pseudo‐second‐order kinetics, indicating a chemisorption‐driven process. This work advances the field by demonstrating that increased pH significantly improves adsorption capacity and that the Sips model best describes the heterogeneous adsorptive behavior, highlighting a mixed Langmuir–Freundlich mechanism. Furthermore, stability and reusability studies revealed minimal metal leaching in the best‐performing CPs, addressing critical environmental concerns around long‐term CP use. This integrated approach not only fills vital knowledge gaps in CP‐based dye adsorption kinetics but also underscores the potential of these materials as sustainable, scalable, and effective solutions for real‐world water treatment applications. Lanthanide ; Methylene blue ; Adsorption ; Polymer ; Transition metal ; Methylene ; Metal ; Chemistry ; Inorganic chemistry ; Materials science ; Organic chemistry ; Catalysis ; Ion ; Photocatalysis Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Dendrimers and Hyperbranched Polymers
Authors: Danutė Kaušpėdienė | Eglė Kazlauskienė | Renata Česūnienė | Audronė Gefenienė | Romas Ragauskas | Aušra Selskienė
Source: Chemija (article, 2025-05-04)
Field: Materials Science — Materials Chemistry

Removal of the phthalocyanine dye from acidic solutions using resins with the polystyrene divinylbenzene matrix Two resins of polystyrene divinylbenzene matrix: the macroporous strong base Purolite A 500PS anion exchanger and hypercrosslinked non-functionalized Macronet MN 200 were proofed as suitable adsorbents for the removal of hazardous copper phthalocyanine dye – Acid Blue 249 (CuPc). The sorption isotherms and kinetics of CuPc in acidic aqueous solutions were investigated using batch experiments. The resins surface texture was evaluated using a scanning electron microscope. The FTIR study of unloaded and CuPc dye loaded resins identified the functional groups of resins and dye anion and the specific sorption mechanisms: ion exchange in participation of the protonated quarternary amino groups of Purolite A 500P and the electrostatic interaction in participation of the fenolic groups of Macronet MN 200. The kinetic data were correlated with intraparticle diffusion and the pseudo-second order kinetic equations. The activation energies such as intraparticle diffusion (Ea–ki) and chemical sorption (Ea–k2) were calculated using the Arrhenius relationship. The CuPc dye sorption on Purolite A 500PS is limited by the intraparticle diffusion, whereas sorption on Macronet MN 200 is limited by the intraparticle diffusion depending on pore size distribution and on the boundary layer thickness.Purolite A 500PS is substantially more effective for the sorption of CuPc dye than Macronet MN 200. The amount of CuPc dye sorbed at equilibrium on Purolite A 500PS and on Macronet MN 200 was 86.9 μmol/g and 2.3 μmol/g, respectively. Divinylbenzene ; Polystyrene ; Phthalocyanine ; Materials science ; Matrix (chemical analysis) ; Polymer chemistry ; Copolymer ; Polymer ; Composite material ; Styrene ; Nanotechnology Porphyrin and Phthalocyanine Chemistry
Authors: Chang Gao | Hongzhi Chen | Hao Xu | Zhanjun Wu | Xufeng Dong
Source: Polymers (article, 2025-06-25)
Field: Materials Science — Materials Chemistry

Molecular Dynamics Simulation of Hydrogen Permeation Behavior in Epoxy Resin Systems Liquid hydrogen (LH<sub>2</sub>) storage using carbon-fiber-reinforced composite pressure vessels is facing increasing demands in aerospace engineering. However, hydrogen permeation in epoxy resin matrixes seriously jeopardizes the function and safety of the cryogenic vessels, and the micro-behavior of hydrogen permeation in epoxy resins remains mysterious. This study performed molecular dynamics (MD) simulations to investigate the hydrogen molecule permeation behaviors in two types of epoxy resin systems, with similar epoxy reins of bisphenol A diglycidyl ether (DGEBA) and different curing agents, i.e., 4,4'-diaminodiphenylmethane (DDM) and polypropylene glycol bis(2-aminopropyl ether) (PEA). The influencing factors, including the cross-linking degrees and temperatures, on hydrogen permeation were analyzed. It was revealed that increased cross-linking degrees enhance the tortuosity of hydrogen diffusion pathways, thereby inhibiting permeation. The adsorption characteristics demonstrated high sensitivity to temperature variations, leading to intensified hydrogen permeation at low temperatures. By triggering defects in the epoxy resin systems by uniaxial tensile simulation, high consistency between the simulation results and the results from helium permeability experiments can be achieved due to the micro-defects in the simulation model that are more realistic in practical materials. The findings provide theoretical insights into micro-scale permeation behavior and facilitate the development of high-performance epoxy resins in liquid hydrogen storage. Epoxy ; Permeation ; Materials science ; Diglycidyl ether ; Chemical engineering ; Hydrogen ; Composite material ; Molecular dynamics ; Adsorption ; Polymer chemistry ; Bisphenol A ; Organic chemistry ; Chemistry ; Membrane ; Computational chemistry High voltage insulation and dielectric phenomena ; Epoxy Resin Curing Processes ; Fiber-reinforced polymer composites
Authors: Yang Yiqing | Puganeshwary Palaniandy | Humaira Gul Zaman | Afzal Husain Khan
Source: Journal of Radioanalytical and Nuclear Chemistry (article, 2025-07-01)
Field: Chemistry — Inorganic Chemistry

Functionalized metal–organic frameworks for efficient uranium adsorption from seawater This review presents a comprehensive analysis of functionalized MOFs for extracting U(VI) from seawater, addressing the growing demand for sustainable nuclear fuel resources. This work uniquely compares UiO-66, ZIFs, and MILs, focusing on structural features, adsorption performance, and stability under seawater conditions. UiO-66 excels at low uranium concentrations, ZIFs offer high salinity resistance, and MILs perform well amid competing ions. Environmental factors such as pH, salinity, and ionic competition are discussed alongside key adsorption mechanisms. Recent advances in MOF functionalization are highlighted, providing design insights and practical guidance for developing efficient, scalable MOF-based adsorbents for future uranium recovery applications. Uranium ; Seawater ; Adsorption ; Metal-organic framework ; Chemistry ; Environmental chemistry ; Metal ; Environmental science ; Nuclear chemistry ; Materials science ; Geology ; Organic chemistry ; Oceanography ; Metallurgy Radioactive element chemistry and processing ; Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Characterization
Authors: Qingyun Chen | Tong Hao | Xing Gao | Peng Li | Jiaqi Li | Haifeng Zhuang | Suqing Wu
Source: Sustainability (article, 2025-07-20)
Field: Chemistry — Organic Chemistry

Preparation and Application of Wetland-Plant-Derived Biochar for Tetracycline Antibiotic Adsorption in Water Every year, a large amount of antibiotics enter aquatic environments globally through discharging of pharmaceutical wastewater and domestic sewage, emissions from agriculture, and livestock, posing a severe threat to ecosystems and human health. Therefore, it is essential to develop efficient adsorption materials for rapid removal of antibiotics in water. In this study, abundant and renewable wetland plants (lotus leaves, Arundo donax, and canna lilies) were utilized as raw materials to prepare biochar through slow pyrolysis combined with KOH chemical activation. The prepared biochar was employed to adsorb typical tetracycline (TC) antibiotics (TC-HCl, CTC-HCl, OTC-HCl) from water. The results showed that the optimum biochar (LBC-600 (1:3)) was prepared at a pyrolysis temperature of 600 °C with the mass ratio of KOH to lotus leaf of 1:3. The optimum pH for the adsorption of the three antibiotics were 5, 4, and 3, respectively. The highest adsorption rates reached 93.32%, 81.44%, and 83.76% for TC-HCl, CTC-HCl, and OTC-HCl with 0.6 g/L of biochar, respectively. At an initial antibiotic concentration of 80 mg·L−1, the maximum adsorption capacities achieved 40.17, 27.76, and 24.6 mg·g−1 for TC-HCl, CTC-HCl, and OTC-HCl, respectively. The adsorption process conformed to the pseudo-second-order kinetic and Langmuir isotherm models, indicating that it was a spontaneous endothermic process and primarily involved monolayer chemical adsorption. This study transformed wetland plant waste into adsorbent and applied it for antibiotic removal, providing a valuable resource utilization strategy and technical support for recycling wetland plant residues and antibiotic removal from water environments. Biochar ; Tetracycline ; Adsorption ; Tetracycline antibiotics ; Wetland ; Antibiotics ; Chemistry ; Environmental chemistry ; Environmental science ; Biotechnology ; Biology ; Ecology ; Biochemistry ; Organic chemistry Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Pharmaceutical and Antibiotic Environmental Impacts