jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Barish | Sriram Muthukumar | R Kaleeshwari | I Shaktheiswar | Rajni Shukla | Tamilselvan Kavin | Sandhiya Selvarajan | G Santhanam
Source: International Journal of Environmental Sciences (article, 2025-06-05)
Field: Materials Science — Biomaterials

Formulation And Evaluation Of Carboplatin Nanoparticles By Ionic Gelation Method A new development namely, controlled drug release dosage forms, has involved from the need for a prolonged drug effect, a better control of drug administration and the reduction of side effects. The controlled release delivery systems are those which deliver the drug in controlled manner over a specific period of time, so as to maintain plasma drug concentration within the therapeutic range. Carboplatin, a derivative of cisplatin, has far less nonhematologic toxicity, although myelosuppression may be slightly greater than that observed with cisplatin. Chitosan is a modified natural carbohydrate polymer prepared by the partial N- biopolymer derived from crustacean shells such as crabs, shrimps and lobsters. The Intranasal route is considered for drugs that are ineffective orally are used chronically require small doses and where rapid entry into the circulation is desired. In Ionic gelation method the chitosan nanoparticle was prepared by using sodium triphosphate as the cross-linking agent. From the result of present experimental investigation, it may be concluded that formulation F4 containing drug with polymer ratio was showing small vesicle size with desired release of Carboplatin. Hence F4 formulation was the optimized formulation. The optimize formulation was found to follow zero order pattern. Carboplatin ; Ionic bonding ; Nanoparticle ; Materials science ; Chemistry ; Chemical engineering ; Nanotechnology ; Ion ; Medicine ; Internal medicine ; Organic chemistry ; Cisplatin ; Engineering Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Drug Solubulity and Delivery Systems
Authors: Qiang Fu | Jianhua Tian | Jinjun Yang | Jie Wang | Meitong Li | Gangzhen Jiao | Yuhong Xie | Wenjiao Yuan | Cuihong Wang
Source: Molecules (article, 2025-04-02)
Field: Chemistry — Inorganic Chemistry

New Insights into the Adsorption Mechanism of Vanadium Through Quaternary Ammonium Salt-Functionalized SiO2: Synergistic Experiments Utilizing Energy Decomposition Analysis Introducing organic functional groups to adsorbent surfaces enhances vanadium adsorption, an effective strategy for vanadium enrichment. In a quest for a profounder comprehension of the above adsorption mechanism, this study synthesized five types of quaternary ammonium salt-functionalized silica (QAS-SiO<sub>2</sub>) and investigated the influence of functional groups, pH values, contact time, and temperature on vanadium (V) adsorption. The results indicated that the optimal QAS-SiO<sub>2</sub> (SiO<sub>2</sub>@DMOA) achieved a vanadium adsorption rate of 99.40% and a maximum adsorption capacity of 39.16 mg g<sup>-1</sup>. SiO<sub>2</sub>@DMOA exhibited favorable adsorption selectivity for V over chromium (Cr), with a maximum separation factor (β<sub>V/Cr</sub>) of 135.42 at pH 3.3. SiO<sub>2</sub>@DMOA maintained efficient adsorption performance over five repeated cycles. A fusion of adsorption trials with energy decomposition analysis (EDA) tentatively unveiled that both chemical bonds and non-bonding interactions contributed to the interaction energy between organic functional groups and vanadium. Among them, chemical bonds accounted for 80.26%, while non-bonding interactions accounted for 19.74%. Based on EDA analysis, the interaction characteristics of different structural quaternary ammonium salts with vanadium in adsorption and extraction processes are discussed. Additionally, steric hindrance, the charge of the vanadium species, polarizability, and solvation effects, all played significant roles in the adsorption process. Adsorption ; Vanadium ; Chemistry ; Ammonium ; Inorganic chemistry ; Decomposition ; Salt (chemistry) ; Organic chemistry Vanadium and Halogenation Chemistry ; Metal Extraction and Bioleaching ; Corrosion Behavior and Inhibition
Authors: Geng Zhou | Jun Guo | Ji Hong Wu
Source: Crystals (article, 2025-08-02)
Field: Materials Science — Materials Chemistry

ZnO-Assisted Synthesis of Rouaite (Cu2(OH)3NO3) Long Hexagonal Multilayered Nanoplates Towards Catalytic Wet Peroxide Oxidation Application Rouaite (Cu2(OH)3NO3) long hexagonal multilayered nanoplates with high purity and high crystallinity were prepared from acidic reaction solution (pH = 4.4–4.8) with the assistance of ZnO. The ZnO-assisted strategy is remarkably different from the conventional synthetic protocol that was regularly carried out in alkaline solution (pH &gt; 11). The rouaite multilayer nanoplates displayed exceptionally high catalytic activity in the catalytic wet peroxide oxidation (CWPO) of Congo red (CR). The catalytic efficiency for CR decolorization achieved an impressive 96.3% in 50 min under near-neutral (pH = 6.76) and ambient conditions (T = 20 °C, p = 1 atm), without increasing the temperature and/or decreasing the pH value to acidic region (pH = 2–3) as is commonly employed in CWPO process for improved degradation efficiency. Catalysis ; Peroxide ; Hexagonal crystal system ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Crystallography ; Organic chemistry ; Engineering Copper-based nanomaterials and applications ; Advanced Nanomaterials in Catalysis ; Water Quality Monitoring and Analysis
Authors: Bahia Abu Lail | Oudai No’eirat | Othman Hamed | Waseem Mansour | Abdalhadi Deghles | Shehdeh Jodeh | Motasem Alfar | Reem Jalghoum | Авни Бериша | Omar Dagdag
Source: Scientific Reports (article, 2025-12-29)
Field: Materials Science — Biomaterials

Functionalized microcrystalline cellulose crosslinked via diisocyanate-derived urethane bonds for wastewater treatment Copper is a common water pollutant due to its toxicity and widespread presence in various water streams. Various adsorbents have been utilized to remove heavy metal contaminants from water; however, these methods often show limited efficiency and can incur significant costs. This work highlights the synthesis, characterization, and performance evaluation of new crosslinked cellulosic polymers in foam form functionalized with alkylsulfonate moiety for use as efficient adsorbents for copper and other metal ions. Cellulose was first reacted with butane sultone and subsequently crosslinked using p-phenylene diisocyanate and hexamethylene diisocyanate to produce Cell-S-PPF and Cell-S-HMF, respectively. The capacities of Cell-S-PPF and Cell-S-HMF for extracting metal ions from wastewater, along with their optimal adsorption conditions, were evaluated. The Qe values for both polymers were determined to be 19.2 mg/g and 20.0 mg/g for Cell-S-HMF and Cell-F-PPF, respectively. Adsorption proceeded spontaneously at ambient temperature as evidenced by negative Gibbs free energy values. Both polymers showed the ability to quantitatively remove more than 25 metal ions present in a sewage sample, including uranium. Recycling performance shows that Cell-S-PPF and Cell-S-HMF can be recycled by sequential washing with diluted acid and then base, without observable performance loss over at least five adsorption-desorption cycles. The adsorption process obeys the Langmuir isotherm model with a second-order rate. The findings suggest a promising avenue for the commercialization of these materials in wastewater treatment applications. Monte Carlo (MC), DFT, and Dynamic (MD) simulations indicated strong bonding between copper (II) ions and the coordination sites of cellulosic polymers. Since high adsorption negative energy was obtained. Adsorption ; Microcrystalline cellulose ; Copper ; Langmuir adsorption model ; Polymer ; Metal ions in aqueous solution ; Cellulose ; Metal Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal ; Polymer composites and self-healing
Authors: Diogo Hideki Moriya | Cláudio Fernando de Souza Teles | Paula Mantovani dos Santos | Ademar Wong | Marı́a Del Pilar Taboada Sotomayor
Source: Materials Advances (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Hollow porous molecularly imprinted polymer for xylose detection in sugarcane bagasse by dispersive solid-phase extraction Hollow porous MIP selectively extracted d -xylose with &gt;98% recovery from sugarcane bagasse via DSPE. The adsorption capacity was 23.86 mg kg −1 , more than double that of conventional MIPs. Bagasse ; Molecularly imprinted polymer ; Solid phase extraction ; Xylose ; Extraction (chemistry) ; Materials science ; Porosity ; Chromatography ; Pulp and paper industry ; Chemical engineering ; Chemistry ; Composite material ; Food science ; Organic chemistry ; Selectivity ; Catalysis ; Engineering Analytical chemistry methods development ; Electrochemical sensors and biosensors ; Adsorption and biosorption for pollutant removal
Authors: Zhu Pan | Ru Feng | Haizhu Li | Zhaohua Li | Jing Zhang | Qun Kang
Source: Scientific Reports (article, 2025-10-21)
Field: Materials Science — Materials Chemistry

Synergistic catalytic ozonation of humic acid in water over activated alumina modified with cerium and manganese oxides Humic acid (HA), prevalent in natural water bodies, has the potential to form carcinogenic disinfection byproducts (DBPs), highlighting the necessity for efficient removal approaches. This study aimed to develop a stable and high-performance catalyst to enhance HA removal efficiency. An optimal cerium-manganese-modified material (CM-AA) was synthesized via impregnation onto activated alumina (AA). Its innovation lies in the first-time utilization of Mn-Ce synergistic effects, combined with ozone (O₃) and hydrogen peroxide (H₂O₂) to construct a ternary catalytic system. Preparation parameters were optimized through orthogonal experiments, and the material was characterized using SEM, EDS, and XPS techniques. The results demonstrated that Mn and Ce were highly dispersed on the surface of AA, providing abundant active sites. CM-AA exhibited excellent recyclability: after 12 cycles of use, the HA removal rate remained above 90%, which was superior to most reported single-metal catalysts. The CM-AA/O₃/H₂O₂ system outperformed binary combinations, achieving a HA removal rate of 95.5% under optimal conditions (10 mg/L HA, 10 mg/L H₂O₂, 4 mg/L CM-AA, 20 min O₃ exposure). The adsorption of HA by CM-AA followed pseudo-second-order kinetics and the Freundlich model, indicating a predominantly physical adsorption mechanism. This study presents a low-cost and efficient bimetallic catalyst, along with a multi-component synergy strategy to enhance oxidation performance. The system shows promising application prospects in drinking water treatment and the purification of HA-polluted wastewater, though its applicability in real water matrices and large-scale application feasibility require further investigation. Adsorption ; Humic acid ; Hydrogen peroxide ; Catalysis ; Manganese ; Cerium ; Bimetallic strip ; Freundlich equation Catalytic Processes in Materials Science ; Adsorption and biosorption for pollutant removal ; Advanced oxidation water treatment
Authors: Taejung Lim | Hideshi Ooka | Ryuhei Nakamura
Source: ChemRxiv (preprint, 2025-01-06)
Field: Chemistry — Electrochemistry

Cation-controlled diffusion of chloride ions during electrochemical chlorine evolution in acidic media Impurity ions pose a major challenge towards diversifying water usage for electrolysis. In particular, millimolar-level chloride impurities remaining in reverse osmosis filtrates significantly diminish the selectivity and longevity of water electrolyzers. Here, we show that alkali metal cations can modulate the diffusion coefficient of chloride ions, enabling suppression of chlorine evolution during water electrolysis at diffusion-limiting conditions. Evidence for the cation-dependent diffusion coefficient is provided by non-zero intercepts in both Levich and modified Koutecký−Levich plots using a rotating ring disk electrode, indicating the presence of an additional, cation-dependent diffusion layer that suppresses chloride diffusion. Numerical simulations based on the double diffusion model quantify this effect, resulting in a linear correlation between the cation-dependent diffusion barrier and the structural entropy of cation hydration. These findings suggest that the cation-dependent structuring of water significantly influences mass transport, which is particularly important at practical current densities where impurity ions are diffusion-limited. Chloride ; Chemistry ; Diffusion ; Electrolysis ; Inorganic chemistry ; Electrochemistry ; Chlorine ; Ion ; Limiting current ; Ion transporter ; Diffusion layer ; Chemical physics ; Analytical Chemistry (journal) ; Thermodynamics ; Electrode ; Physical chemistry ; Chromatography ; Organic chemistry Electrochemical Analysis and Applications ; Membrane-based Ion Separation Techniques ; Electrocatalysts for Energy Conversion
Authors: César Mello | Fernado Medina da Cunha
Source: Research Square (preprint, 2025-09-22)
Field: Chemistry — Physical and Theoretical Chemistry

Spectral Topology Meets Mathematical Chemistry From Invariants to Innovation in Prodrug Discovery Topology (electrical circuits) ; Replica ; Multiplexer ; Prodrug ; Invariant (physics) ; Conformal map ; Minification ; Scaffold ; Attractor Various Chemistry Research Topics ; History and advancements in chemistry ; Inorganic and Organometallic Chemistry
Authors: Atin Nuryadin | T. Imai
Source: Pakistan Journal of Scientific & Industrial Research Series A Physical Sciences (article, 2025-07-07)
Field: Materials Science — Materials Chemistry

Adsorption of Aqueous Phosphate by Thermally Aged MgFe Layered Double Hydroxides: Kinetics and Characterizations In layered double hydroxides (LDH) synthesis, calcination increasingly attracts attention because it increases adsorption capacity. Despite this, since the calcination process caused the layers of LDH to be disordered, the thermal treatment process used to improve LDH crystallinity before calcination seems unnecessary. This study elucidates the effect of thermal aging on the phosphate adsorption ability of MgFe- LDH which was previously unexplained. Uncalcined and calcined MgFe-LDH adsorbents with different Mg/Fe molar ratios (2-4) were prepared by co-precipitation. Thermally aged and calcined MgFe-LDH with an Mg/Fe ratio of 3 showed the most effective adsorption. The pseudo-second-order model provided the best description of the kinetic adsorption data. XRD analysis showed that thermal aging improves the crystallinity of MgFe-LDH before calcination, which results in high adsorption of LDH after calcination because it leads to better reconstruction possibility. This study provides additional insight into the preparation of the Mg-Fe-LDH for water phosphate removal. Calcination ; Crystallinity ; Adsorption ; Aqueous solution ; Phosphate ; Layered double hydroxides ; Thermal treatment Layered Double Hydroxides Synthesis and Applications ; Phosphorus and nutrient management ; Magnesium Oxide Properties and Applications
Authors: L. Niyaz Ahmed | Praveen Thomas
Source: Scientific Reports (article, 2025-02-15)
Field: Chemistry — Spectroscopy

Theoretical analysis of lipase-enzymatic DKR model for racemic (R)- and (S)- ibuprofen ester in a hollow cylindrical membrane bioreactor This study examines the semi-analytical expression of a hollow cylindrical fiber membrane bioreactor catalyzed by an immobilized enzyme (lipase), focusing on the dynamic kinetic resolution (DKR) of racemic (R)- and (S)-ibuprofen ester through the homotopy perturbation method (HPM). This method effectively solves the coupled non-linear system of second-order ordinary differential equations (ODEs), incorporating the mass transfer associated with the DKR reaction rate. The DKR rate equations are computed utilizing both enantiomers, which represent the enzymatic hydrolysis of the substrate within the barrier's support matrix, where the racemization term is negligible. Additionally, the corresponding racemization of the unreacted substrate outside the membrane is considered, where the enzymatic hydrolysis term is negligible. The dimensionless steady-state solution for the dynamics of the mean integrated effectiveness factor (MIEF) related to convective hydrolysis-racemization phenomena quantifies the local effectiveness factor, which impacts the Thiele modulus and the bulk initial concentrations of a substance within the membrane layer. The Bodenstein number is a critical parameter that optimizes reaction conditions, enhances mixing efficiency, and mitigates mass transfer limitations. The normalized values from the sensitivity analysis are analyzed to identify the key parameters of the present system. The conversion efficiency and limitations of the proposed model utilizing HPM are presented. Our proposed solution compares the semi-analytical expression with the simulated numerical results of BVP-4c using the built-in solver in MATLAB R2023b software, demonstrating good agreement across all values of the reaction parameters. The agreement between semi-analytical and numerical computations demonstrates the validity of these approximation methods. The findings provide significant insights for enhancing membrane reactor design and improving the efficiency of industrial processes for racemic ibuprofen ester production. Lipase ; Ibuprofen ; Bioreactor ; Enzyme ; Membrane bioreactor ; Chemistry ; Triacylglycerol lipase ; Membrane ; Biochemistry ; Chromatography ; Organic chemistry ; Biology ; Pharmacology Analytical Chemistry and Chromatography ; Enzyme Catalysis and Immobilization ; Receptor Mechanisms and Signaling
Authors: Yuxiang Zhou | Ayman A. El‐Zoka | Oliver Richard Waszkiewicz | B. Bowers | Rose P. Oates | James Murawski | Anna Winiwarter | Guangmeimei Yang | Oleg Konovalov | Maciej Jankowski | Ifan E. L. Stephens | Mary P. Ryan
Source: ArXiv.org (preprint, 2025-05-12)
Field: Materials Science — Materials Chemistry

Morphology and Strain Engineering of Cu-based Materials by Chemical Dealloying for Electrochemical CO Reduction Nanoporous Cu (NPC), synthesized by chemical dealloying of brass, holds significant potential for catalysis of electrochemical CO2 and CO reduction, owing to the optimal binding energy of Cu with *CO and *H intermediates, and the abundance of surface under-coordinated atoms inherent to the nanoporous structure. However, further optimization of NPC morphology and chemistry for CO reduction can only be made possible by understanding the dealloying process. Hence overcoming challenges concerning the direct measurement of atomic scale chemistry and under-coordinated atoms in NPC nano-ligaments is vital. In this study, NPC with tunable ligament sizes between nanometer and micrometer range were synthesized by varying the temperature of Cu20Zn80 (atomic ratio) chemical dealloying in concentrated phosphoric acid. The evolution of chemistry and structure of nano-ligaments during dealloying were probed for the first time using in situ synchrotron X-ray diffraction (XRD) and cryo-atom probe tomography (APT) revealing the phase transformations and complex chemistry in nano-ligaments. A method based on the asymmetricity of synchrotron XRD peaks of NPC samples was also proposed to estimate the quantity of under-coordinated atoms on nano-ligaments, as ligament surface strain. Finally, CO reduction using electrochemistry mass spectrometry (EC-MS) demonstrated the promising performance of NPC compared to polycrystalline Cu. An optimal ligament surface strain value was also observed for the CO reduction on NPC, which provides more mechanistic insights into the complicated CO reduction process and an alternative strategy for Cu-based catalysts engineering. This work also shows how the application of synchrotron X-ray diffraction and EC-MS facilitates more efficient and accurate optimization of copper-based catalysts for electrochemical CO reduction. Nanoporous ; Synchrotron ; Electrochemistry ; Crystallite ; Catalysis ; Electrocatalyst ; Nanometre ; Electrochemical energy conversion Nanoporous metals and alloys ; Electrocatalysts for Energy Conversion ; Catalysts for Methane Reforming
Authors: Chandan Kumar Munagala | Syed Mohammed Razak | Naresh Kathula | Harsha Nagar | Pravin R. Likhar | Vineet Aniya
Source: Environmental chemistry and safety (article, 2025-12-01)
Field: Materials Science — Polymers and Plastics

Unlocking Hydrocarbon Potential from Metallized Multi-Layer Plastics: A Kinetic and Product Evolution Study This study explores the thermal decomposition behavior, kinetic parameters, and product evolution of metallized multi-layered plastics (MLPs). Thermogravimetric analysis (TGA) revealed a three-stage, diffusion-controlled decomposition process, best described by the three-dimensional Ginstling–Brounshtein model, attributable to the complex layered structure of MLPs. The apparent activation energy ranged from 183.47 to 218.42 kJ mol<sup>−1</sup>, higher than that of polypropylene (PP), high-density polyethylene (HDPE), polystyrene (PS), and polyurethane (PU), but lower than polyamide (PA) and polyethylene terephthalate (PET). The maximum decomposition rate occurred between 457.10°C and 486.63°C, following first-order kinetics. Pyrolysis at 500°C yielded a fuel oil, which, after hydro-processing, produced hydrocarbons in the C<sub>5</sub>–C<sub>4</sub><sub>0</sub> range, with 97.55% falling within the C<sub>5</sub>–C<sub>1</sub><sub>8</sub> fraction, comprising 45.72% paraffins and 37.80% aromatics. Densification of MLPs effectively suppressed the carryover of metallized layers, while chemical treatment removed suspended carbon and reduced fuel oil viscosity before hydro-processing. These findings elucidate the decomposition and product formation mechanisms of metallized MLPs and offer a comparative evaluation against conventional plastics (types 1–7) concerning fuel oil yield and composition. Thermogravimetric analysis ; Pyrolysis ; Polypropylene ; Polystyrene ; Polyethylene ; Decomposition ; Thermal decomposition ; Hydrocarbon ; Chemical decomposition Polymer crystallization and properties ; Polymer Science and PVC ; Thermochemical Biomass Conversion Processes
Authors: Yutong Yu | Fenghong Wei | Baomin Liu | Yuanfei Wu | Xiaojia Huang
Source: Research Square (preprint, 2025-11-12)
Field: Chemistry — Analytical Chemistry

Quick and facile preparation of ionic liquid functionalized magnetic nanoparticles for the efficient capture of triazole pesticides Ionic liquid ; Extraction (chemistry) ; Magnetic nanoparticles ; Adsorption ; Detection limit ; Butane ; Solid phase extraction ; Monomer Analytical chemistry methods development ; Pesticide Residue Analysis and Safety ; Ionic liquids properties and applications
Authors: Chenxi Lu | Musen Li | Michael J. Ford | Rika Kobayashi | Roger D. Amos | Jeffrey R. Reimers
Source: ArXiv.org (preprint, 2025-01-27)
Field: Materials Science — Materials Chemistry

Reliable Density Functional Theory Predictions of Bandgaps for Materials We consider methods for optimizing the bandgap calculation of 3D materials, considering 340 sample materials. Examined are the effects of the choice of the pseudopotential to describe core electrons, the plane-wave basis set cutoff energy, and the Brillouin zone integration. Cost-saving calculations in which the structure is optimized using reduced-quality Brillouin zone integrations and cutoff energies were found to lead to experimentally significant errors exceeding 0.1 eV in 18% of cases using the PBE functional and 21% of cases using PBE0. Such cost-savings approaches are therefore not recommended for general applications. Also, the current practice of using unoptimized grids to perform the Brillouin-zone integrations in bandgap calculations is found to be unreliable for 16% of materials using PBE and for 23% using PBE0. A k-space optimization scheme is introduced that interpolates extensive PBE results to determine a generally useful approach that when used in PBE0 calculations is found to be inadequate for only 1.6% of the materials studied. Density functional theory ; Statistical physics ; Materials science ; Physics ; Quantum mechanics Thermal Expansion and Ionic Conductivity