jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ruben Denolf | Jordy C. Doolaege | Elina Sel’murzayeva | Dave Manhaeghe | Tobias De Somer | Muhammad Haris | Nils Vermeeren | Rita Kol | Joël Hogie | Steven De Meester
Source: ChemSusChem (article, 2025-07-09)
Field: Materials Science — Polymers and Plastics

Understanding the Dissolution Kinetics of a DINCH Plasticized PVC: Experimental Design and Applied Modeling Polymer dissolution-precipitation recycling is a promising pathway to increase plastic recycling rates. One of the first steps in this process is the dissolution of the plastic, where it is important to understand and predict the dissolution kinetics, specifically for plastic waste. Therefore, the dissolution kinetics of a plasticized poly(vinyl chloride) sample (P-PVC), containing bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate (DINCH), are analyzed in N-methyl-2-pyrrolidinone (NMP), cyclohexanone, methyl ethyl ketone (MEK), and 2-methyltetrahydrofuran (2-MeTHF). Additionally, the effects of the particle size (1090-2990 μm) and temperature (30-60 °C) are studied. As expected, lowering the particle size and increasing the temperature reduced the overall dissolution time. It is also found that the dissolution of the polymer and plasticizer occurred simultaneously, and that the fastest dissolution occurred in NMP, followed by cyclohexanone, MEK, and 2-MeTHF. Finally, both a chain disentanglement model and a first-order model with a diffusion-based rate coefficient are fitted to the experimental data to describe the dissolution behavior of the selected plastic waste. The first is found to be a slightly better description of the P-PVC dissolution profile in NMP, a known good solvent, while the latter is better at describing the dissolution in MEK and 2-MeTHF, the slowest analyzed solvents. Dissolution ; Kinetics ; Chemical engineering ; Chemistry ; Materials science ; Polymer science ; Organic chemistry ; Engineering Polymer Science and PVC
Authors: Jiayi Zhong | Bing Zhou | Liao Lei | Aimiao Qin | Shengpeng Mo | Xiaobin Zhou | Jianwen Wei | Hongqiang Wang | Yinming Fan | Huan Zhang
Source: Sustainability (article, 2025-04-30)
Field: Chemistry — Organic Chemistry

Loofah-Derived Adsorbent Column for Sustainable Purification of Oily Fumes: Synergistic Effect of Filtration and Adsorption Loofah is deemed a promising candidate for the purification of oily fumes. Our research utilized H3PO4 for initial activation of loofah (TCS), producing loofahderived carbon (TGSC-0). Subsequently, Fenton’s reagent was utilized for further modification to yield loofah-derived carbon (TGSC-1). TGSC-1 was used in the form of an adsorption column to simultaneously treat multiple pollutants from oily fumes, with surface Fe3+, Fe2+, and H2O2 catalyzing ·OH and ·OOH generation to enhance adsorption of the oils and non-methane hydrocarbon (NMHC). Characterization showed that the specific surface area of TGSC-1 was 427.97 m2/g and pore sizes ranged from 0.50 to 3.50 nm. The rich mesoporous and macroporous structures of TGSC-1 enhanced the capability of carbon layer adsorption. Langmuir adsorption kinetics suggested that adsorption proceeded via monolayer adsorption pathways, while L-τ lines revealed shorter protective effect times for adsorbing PM10 and PM2.5 than for oils and NMHC. The results indicated that TGSC-1 exhibited maximum saturated adsorption capacities of 25.79, 13.02, 9.82, and 15.99 mg/g for oils, NMHC, PM2.5, and PM10, respectively. Increasing resistance of the adsorption column exhibited a notable synergistic effect of filtration and adsorption in treating oily fumes. It combines renewable materials with low-energy processing, delivering eco-economic benefits for sustainable development and application. Adsorption ; Filtration (mathematics) ; Breakthrough curve ; Column (typography) ; Chromatography ; Pulp and paper industry ; Chemistry ; Waste management ; Chemical engineering ; Engineering ; Organic chemistry ; Mathematics ; Structural engineering Edible Oils Quality and Analysis
Authors: P. M. Słomkiewicz | Beata Szczepanik | Katarzyna Piekacz | Klaudiusz Gołombek | Maria Włodarczyk‐Makuła
Source: Archives of Environmental Protection (article, 2025-09-08)
Field: Chemistry — Organic Chemistry

Adsorptive removal of sulfamethoxazole from water using carbon-mineral composites The objective of this work was to synthesize new carbon-mineral composites and evaluate their ability to remove sulfamethoxazole from water. Carbon-halloysite (CHS1a,b, CHNT1a,b) and carbon-kaolinite (CKT1a,b) composites were prepared using fruit pomace waste as a carbon precursor. In addition, raw halloysite (HS), halloysite nanotubes (HNT), and kaolinite (KT) were used as templates in the carbonization process conducted under a nitrohen atmosphere at two temperature values: 500oC and 800oC. The morphology and structural characteristics of the obtained composites were investigated using SEM EDX, FT-IR, Raman spectroscopy, and low-temperature nitrogen adsorption methods. All the composites were mesoporous materials. SEM and FTIR results confirmed that the surfaces of HNT, HS, and KT were covered with carbon. The highest carbon content was observed in composites prepared with HNT, suggesting that the nanotube structure enhances carbon deposition. The adsorption of sulfomethoxazole on both the newly synthesized carbon-mineral composites and the unmodified minerals was also studied. The removal efficiency of sulfamethoxazole increased significantly for composites such as CHS1a, CHNT1a, and CKT1a obtained at 800oC, compared to the raw minerals. The optimal conditions for sulfamethoxazole removal, achieving a maximum efficiency of 84%, were found using CHS1a with a dosage of 6 g/dm3 and an initial antibiotic concentration of 20 mg/dm3. The adsorption kinetics of sulfamethoxazole on the most effective adsorbent, CHS1a, was described using the pseudo-second-order kinetic model and the multi-center Langmuir adsorption model. CHS1a composite can be considered a promising adsorbent for the removal of sulfamethoxazole from water. Halloysite ; Adsorption ; Carbonization ; Langmuir adsorption model ; Fourier transform infrared spectroscopy ; Cellulose ; Sulfamethoxazole ; Composite number Nanomaterials for catalytic reactions
Authors: Edson Costa Santos | Gabrielly Carvalho Belarmino | Ana Claudia Pedrozo da Silva | Fábio Alexandre Pereira Scacchetti | André Luiz Tessaro | R. J. Block
Source: Revista Principia - Divulgação Científica e Tecnológica do IFPB (article, 2025-05-12)
Field: Materials Science — Polymers and Plastics

Thermodynamic and kinetic analysis of methylene blue adsorption onto chemically modified cotton This study investigates the adsorption of methylene blue onto chemically modified cotton, focusing on the kinetic and thermodynamic aspects of the process. The primary objective is to assess how chemical modification through carboxylation enhances the interaction between the methylene blue dye and the adsorbent material. The research is grounded in adsorption and thermodynamic theories, addressing the interactions between the dye and the modified substrate. The methodology includes the carboxylation of cotton using monochloroacetic acid and the execution of adsorption experiments at varying dye concentrations, ranging from 1 to 100 mg·L-1, along with kinetic and thermodynamic evaluations. The results demonstrate that cotton carboxylation significantly increases the adsorption capacity for methylene blue, with kinetic data fitting well to the pseudo-second-order model. Thermodynamic analysis indicates that the adsorption process is spontaneous and favorable, characterized by an increase in enthalpy, suggesting that the interactions between the dye and the modified substrate are chemical in nature. Furthermore, adsorption is enhanced at higher temperatures, indicating that temperature positively influences the efficiency of the process. The maximum adsorption capacities obtained were comparable to or exceeded those reported for other low-cost natural adsorbents, highlighting the potential of chemically modified cotton as an effective material for dye removal from effluents. Integrating chemical modification strategies with adsorption dynamics presents promising opportunities for developing innovative purification technologies. Methylene blue ; Adsorption ; Kinetic energy ; Chemistry ; Methylene ; Chemical engineering ; Thermodynamics ; Organic chemistry ; Catalysis ; Physics ; Engineering Textile materials and evaluations
Authors: Da Wu | Dexin Liu | Hui Luo | Jiaqiang Wang | Han Zhao | Yeliang Dong
Source: Asia-Pacific Journal of Chemical Engineering (article, 2025-04-01)
Field: Materials Science — Biomaterials

Study of Factors Affecting BaSO<sub>4</sub> Scaling Based on Diffusion Coefficients and Radial Distribution Function in Molecular Dynamics ABSTRACT BaSO 4 scaling is a significant problem in industrial applications, driven by several factors, including temperature, ion concentration, and pressure. In this study, molecular dynamic simulations are employed to investigate the impact of these factors, particularly focusing on the diffusion coefficient, mean square displacement, and radial distribution function at the atomic level. Our results indicate that temperature is the dominant factor influencing BaSO 4 scaling, with an increase in temperature accelerating the scaling process. Although ion concentration and pressure also contribute to scaling, their effects are comparatively less pronounced. The presence of calcium sulfate (CaSO 4 ) and iron (Fe 2 O 3 ) further promotes BaSO 4 scaling through interactions with sulfate ions. The O(2p) orbitals of sulfate ions play a crucial role in the adsorption and scaling processes. This study provides a atomic‐level understanding of BaSO 4 scaling and suggests strategies to mitigate scaling, including controlling temperature, ion concentration, and surface interactions. Radial distribution function ; Scaling ; Molecular dynamics ; Statistical physics ; Diffusion ; Dynamics (music) ; Function (biology) ; Distribution (mathematics) ; Materials science ; Thermodynamics ; Physics ; Chemical physics ; Mathematics ; Chemistry ; Computational chemistry ; Mathematical analysis ; Geometry Calcium Carbonate Crystallization and Inhibition ; Metal Extraction and Bioleaching ; X-ray Diffraction in Crystallography
Authors: Xuzhe Wang | Yongqi Wu | Xiaohong Chen | Dewei Liu | Huawei Zhang | Chengzhou Zhao | Mingyuan Li
Source: ChemNanoMat (article, 2025-06-02)
Field: Materials Science — Materials Chemistry

Fabrication of Zn‐MoO<sub>3‐<i>x</i></sub> Nanocrystals with Enhanced Plasmon Resonance for Biosensing Application Doping with alien atoms or ions can efficiently tune the plasma resonance peak position of the metal oxide nanocrystals. While subjected to the instinct crystalline structure and the doping procedure, the ability of semiconductor to accommodate alien guest atoms or ions is limited. In this work, a novel protocol is proposed to fabricate Zn ion‐doped MoO 3 (Zn‐MoO 3‐ x ) nanocrystals with enhanced localized surface plasmon resonance (LSPR) properties and the plasma resonance peak position of the Zn‐MoO 3‐ x is located ranging from 400 to 1400 nm. Thus, the Zn‐MoO 3‐ x nanocrystals have been regarded as the proper candidate for the LSPR‐based biosensing of bovine serum protein (BSA). And the response factor can reach 2.8 when the concentration of BSA is 2 mg mL −1 . Fabrication ; Surface plasmon resonance ; Nanocrystal ; Plasmon ; Nanotechnology ; Materials science ; Resonance (particle physics) ; Optoelectronics ; Zinc ; Nanoparticle ; Metallurgy ; Physics Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Gas Sensing Nanomaterials and Sensors
Authors: Universiti Tun Hussein Onn Malaysia | Muhammad Syaza Mohd Sahabudin | Norrizal Mustaffa | Nurasyikin Misdan
Source: Journal of Advanced Mechanical Engineering Applications (article, 2025-06-30)
Field: Materials Science — Materials Chemistry

Analysis of MgFeCu-Layered Double Hydroxides withDifferent Interlamellar Anions for Efficient Removal of Dye in Wastewater Treatment Synthetic dyes, widely used in industries like textiles, leather, and paper, pose a significant global concern for water pollution due to their resistance to conventional wastewater treatment, causing toxic, carcinogenic, and mutagenic effects, endangering aquatic life and disrupting natural processes like photosynthesis.The study analyzes the adsorption of as-prepared MgFeCu-Layered Double Hydroxides (LDH) with varied interlamellar anions (CO, SO, NO) on dye wastewater, utilizing advanced techniques like Scanning Electron Microscopy (SEM) and X-ray Diffraction (XRD) to identify LDH morphology and crystal structure, elucidating dye removal mechanisms.The methods and materials used in this study include synthesizing MgFeCu-Layered Double Hydroxides with various interlamellar anions using co-precipitation and involved weighing 50 mg of LDH and 30 ml of dye solution, equilibrating samples, and analyzing UV analysis and storage to determine the amount of adsorbed MO in the supernatants, followed by adsorption kinetic studies to evaluate the efficiency and mechanisms of dye removal from wastewater, focusing on pseudosecond-order kinetic models to determine the dominant adsorption processes.MgFeCu-SO LDH removes dyes from wastewater in 150 minutes using a second-order process, providing a quick, cost-effective, and environmentally friendly solution.The findings provide important insights into the development of novel materials to address the persistent problem of synthetic dye contamination in aquatic systems, highlight the potential of LDH materials for wastewater treatment, as they offer a scalable approach to dye removal via tailored chemical and structural properties. Sewage treatment ; Wastewater ; Layered double hydroxides ; Water treatment ; Precipitation Layered Double Hydroxides Synthesis and Applications ; Fluoride Effects and Removal ; Phosphorus and nutrient management
Authors: Fei Liu | Zhenzhen Li | Chenye Yang | Ya Wu | Ying Tang
Source: Gels (article, 2025-09-05)
Field: Chemistry — Organic Chemistry

Synthesis of Porous Materials on Hybrid Wormlike Micelles of Zwitterionic and Anionic Surfactants for Efficient Oilfield Wastewater Treatment Addressing the challenge of sulfonated lignite (SL) removal from oilfield wastewater, this study introduces a novel hierarchical MgFe-layered double hydroxide (LDH) adsorbent. The material was fabricated via in situ co-precipitation, utilizing a template formed by the NaCl-induced co-assembly of oleylaminopropyl betaine (OAPB) and sodium dodecyl sulfate (SLS) into zwitterionic, anionic, shear-responsive viscoelastic gels. This gel-templating approach yielded an LDH structure featuring a hierarchical pore network spanning 1-80 nm and a notably high specific surface area of 199.82 m<sup>2</sup>/g, as characterized by SEM and BET. The resulting MgFe-LDH demonstrated exceptional efficacy, achieving a SL removal efficiency exceeding 96% and a maximum adsorption capacity of 90.68 mg/g at neutral pH. Adsorption kinetics were best described by a pseudo-second-order model (R<sup>2</sup> > 0.99), with intra-particle diffusion identified as the rate-determining step. Equilibrium adsorption data conformed to the Langmuir isotherm, signifying monolayer uptake. Thermodynamic analysis confirmed the process was spontaneous (ΔG < 0) and exothermic (ΔH = -20.09 kJ/mol), driven primarily by electrostatic interactions and ion exchange. The adsorbent exhibited robust recyclability, maintaining over 79% of its initial capacity after three adsorption-desorption cycles. This gel-directed synthesis presents a sustainable pathway for developing high-performance adsorbents targeting complex contaminants in oilfield effluents. Micelle ; Wastewater ; Porous medium ; Porosity ; Chemical engineering ; Materials science ; Sewage treatment ; Chemistry ; Organic chemistry ; Environmental science ; Environmental engineering ; Aqueous solution ; Engineering Surfactants and Colloidal Systems ; Mesoporous Materials and Catalysis ; Enhanced Oil Recovery Techniques
Authors: Aya El-Shafey | S.I. El‐Dek | Mohamed Khedr | Nabila Shehata
Source: Research Square (preprint, 2025-07-02)
Field: Chemistry — Analytical Chemistry

Kinetics of degradation of Rhodamine B onto natural and calcined carbon-doped Ca0.5Sr0.5MoO4 Rhodamine B ; Degradation (telecommunications) ; Calcination ; Doping ; Kinetics ; Natural (archaeology) ; Chemical engineering ; Carbon fibers ; Chemistry ; Materials science ; Computer science ; Composite number ; Geology ; Catalysis ; Optoelectronics ; Composite material ; Organic chemistry ; Physics ; Telecommunications ; Photocatalysis Analytical chemistry methods development ; Adsorption and biosorption for pollutant removal ; Thermal and Kinetic Analysis
Authors: Ümit Can Erim
Source: Turkish Journal of Analytical Chemistry (article, 2025-09-30)
Field: Chemistry — Organic Chemistry

Congo Red Removal from Aqueous Solution Using 2-Mercaptopropionic Acid Functionalized Fe₃O₄ Magnetic Nanoparticles In this study, magnetic Fe₃O₄ nanoparticles were synthesized and were modified with 2-mercaptopropionic acid (MPA). This was done to enhance their adsorption performance toward Congo Red (CR) in aqueous solution. FTIR spectroscopy was used to characterize the resulting MPA-functionalized nanomaterial (Fe₃O₄@MPA), confirming the successful attachment of -SH and -COOH functional groups. To investigate the effects of pH, initial dye concentration, contact period and temperature, the batch adsorption technique was conducted. Since the adsorption capacity was not significantly affected by pH, pH adjustment was continued for minimal chemical and time savings. This finding indicates that the surface charge and functional groups of Fe₃O₄@MPA interact most favorably with CR molecules under near-neutral conditions. The adsorption data were fitted to isotherm models, and the optimal model was found to be the Langmuir model (R² = 0.9901), which shows single-layer adsorption with a maximum capacity of 120.48 mg/g. Analysis of the kinetic data revealed a correlation with the pseudo-second-order kinetic model, confirming the chemical adsorption mechanism with a determination coefficient (R²) greater than 0.99. Thermodynamic parameters further confirmed the process to be spontaneous and endothermic, with negative ΔG°, positive ΔH° (6.92 kJ/mol), and positive ΔS° (0.029 kJ/mol·K). More than 60% removal was achieved in real sample applications. This work presents a new approach using MPA-functionalized Fe₃O₄ nanoparticles, which both increases adsorption efficiency and magnetic recoverability, providing a sustainable and pH-independent method for Congo Red purification from real matrices. Congo red ; Adsorption ; Aqueous solution ; Langmuir adsorption model ; Fourier transform infrared spectroscopy ; Magnetic nanoparticles ; Nanoparticle Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Evgeniy O. Bortnikov | Arpita Paikar | Ekaterina A. Zhigileva | Polina Fomitskaya | Naomi Ariel | Yael Diskin‐Posner | Liat Avram | Ekaterina V. Skorb | István Sütő | Dezső Horváth | Ágota Tóth | Sergey N. Semenov
Source: ChemRxiv (preprint, 2025-05-14)
Field: Chemistry — Physical and Theoretical Chemistry

Chemical Patterns by Molecular Design Spontaneous formation of stationary chemical patterns through reaction-diffusion processes, first proposed by Alan Turing, is central to understanding biological morphogenesis. However, most existing synthetic pattern-forming systems rely on inorganic reactions with limited molecular tunability, posing challenges for exploring evolutionary and design aspects of pattern formation. Here, we developed an organic reaction-diffusion system based on a thiol-based chemical reaction network (CRN), rationally designed to generate stationary patterns. The CRN features autocatalysis coupled with both rapid direct inhibition and a negative feedback loop, employing azocarboxamides as thiol oxidants. We used disulfide-crosslinked polyacrylamide hydrogels to modulate thiol diffusion and optimized the molecular structures of reactants to finely tune their reactivity and diffusivity. Patterns formed within a 12-mm hydrogel disk supplied continuously with reactants from a well-mixed reservoir through a nanoporous membrane. The resulting dot, line, and net patterns exhibited characteristic feature sizes around 1 mm. While the membrane permeability primarily influenced the pattern type, the reactivity and diffusivity of reactants determined feature sizes. Experimental results were further validated by numerical modeling. Our findings illustrate that molecular-level design can yield complex pattern-forming CRNs from organic building blocks. By providing a tunable platform that bridges inorganic and biological systems, this study opens avenues to systematically explore the principles governing formation, evolution, and robustness of reaction-diffusion patterns. Computer science ; Computational biology ; Biology Various Chemistry Research Topics ; Chemistry and Chemical Engineering
Authors: Takahiro Ueda | Yuta Yamada | Kota Fujii | Ryota Mihara | Taku Iiyama | Yasutaka HAMADA | Mitsutaka Okumura
Source: Research Square (preprint, 2025-08-27)
Field: Chemistry — Inorganic Chemistry

Intermolecular interactions governing adsorption of bulky molecules on ZIF-8: Insight from adsorption kinetics of benzene and 6-membered ring alicyclic hydrocarbons Alicyclic compound ; Benzene ; Adsorption ; Ring (chemistry) ; Kinetics ; Intermolecular force ; Chemistry ; Molecule ; Photochemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Crystallography and molecular interactions ; Carbon dioxide utilization in catalysis
Authors: Soo, Ghee Yeoh | Yun, Khoon Liew | Wei, Meng Lim | Abdul Rahman, Norizah | Yoon, Yee Then
Source: Universiti Putra Malaysia Institutional Repository (Universiti Putra Malaysia) (article, 2025-01-01)
Field: Materials Science — Biomaterials

The preparation and characterization of electrospun chitosan-gelatin nanofibers containing copper-metal-organic frameworks loaded with curcumin and chrysin as antibacterial wound dressings An electrospun chitosan-gelatin (CS-GL) nanofiber encapsulated with the curcumin (CUR)-chrysin (CHR)-loaded copper (Cu) metal-organic framework (MOF) was successfully synthesized in this study. A high percentage of encapsulation efficiency (99.2%) of CUR and CHR in Cu-MOF-CUR-CHR was yielded. Other than the confirmation of the successful fusion of MOFs with CUR-CHR in CS-GL/Cu-MOF-CUR-CHR nanofibers using Fourier-transform infrared (FTIR) spectroscopy, the scanning electron microscopy (SEM) images depicted an average diameter in the range of 302-380 nm. The percentage of cumulative drug release of CS-GL/20% Cu-MOF-CUR-CHR nanofibers in phosphate-buffered solution at pH 7.4 after 48 h was 98.9%, which was higher than CS-GL/CUR-CHR nanofibers without Cu-MOFs. In the cytotoxicity test on Human epidermal keratinocytes cell line cells, it was noticed that 1% and 5% CS-GL/Cu-MOF-CUR-CHR nanofibers exhibited high cell survival (>90%). Through the colony counting method, the logarithm reduction values (LRVs) of CS-GL/5% Cu-MOF-CUR-CHR nanofibers were 2.69 against Staphylococcus aureus and 1.87 against Pseudomonas aeruginosa. It was noteworthy that the CS-GL/Cu-MOF-CUR-CHR nanofiber exhibited a higher antibacterial activity against Gram-positive than Gram-negative bacteria. Overall, the biocompatible CS-GL/Cu-MOF-CUR-CHR nanofibers with an effective antibacterial effect have the potential to be used as an alternative to antibiotics in antibacterial wound dressing applications. Nanofiber ; Curcumin ; Antibacterial activity ; Antibacterial agent ; Electrospinning ; Scanning electron microscope ; Staphylococcus aureus ; Biocompatibility Electrospun Nanofibers in Biomedical Applications ; Wound Healing and Treatments ; Curcumin's Biomedical Applications