jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Florence J. Müller (20715241) | Alec J. Pellicciotti (22303418) | Shivaprakash Ramakrishna (6990578) | Lucio Isa (1439527) | Michael A. Bevan (1663333) | Jan Vermant (1351137)
Source: Figshare (article, 2025-09-24)
Field: Materials Science — Materials Chemistry

Fabricationand Modeling of a Thermoreversible ModularCore–Shell Colloidal System A widely used model system in rheological studies of colloidal gels consists of octadecyl-coated silica particles that undergo thermoreversible gelation in specific suspending media. Their standard synthesis protocol involves an etherification of octadecanol and suffers from poor reproducibility with varying grafting densities and, therefore, transition temperatures. To overcome this limitation, we present here an alternative approach using an amine–yne click-like reaction to graft octadecyl chains onto the particle surface with high fidelity. Suspended in tetradecane, these particles exhibit a reversible liquid–solid transition below 20 °Cmaking them ideal for comparative studies, particularly by avoiding complications in the rheological characterization due to loading history or thixotropic effects. By fine-tuning the reaction conditions, we precisely control the grafting densityand thus the gelation. The resulting interparticle interactions can be described as a superposition of temperature-dependent forces: repulsion at high temperatures, van der Waals attraction, and temperature-dependent chain–chain interactions, and their resulting potentials can be validated with AFM measurements. The accurate tuning of interparticle potentials makes this model system ideally suited for quantitative comparisons between experiments and simulations across relevant length scales. Rheology ; Thixotropy ; Colloid ; Superposition principle ; van der Waals force ; Particle (ecology) ; Modular design ; Grafting ; Colloidal particle Pickering emulsions and particle stabilization ; Material Dynamics and Properties ; Phase Equilibria and Thermodynamics
Authors: Baiwen Zhao | Martin Hutereau | Marc Walker | Reza J. Kashtiban | Paul Thompson | Ben Slater | Richard I. Walton
Source: Chemistry of Materials (article, 2025-12-10)
Field: Chemistry — Inorganic Chemistry

Modulator Control of Cation Distribution in Mixed-Metal UiO-66(Zr,Ce) Metal–Organic Frameworks The cation distribution and redox activity of the [(Ce <sub><i>x</i></sub> Zr<sub>6‑x</sub>)-(OH)<sub>4</sub>O<sub>4</sub>]<sup>12+</sup> clusters in bimetallic UiO-66-(Ce/Zr) MOFs were modified by varying the choice of modulator during synthesis. Extended X-ray absorption spectroscopy (EXAFS) at the Ce and Zr K-edges, <i>in situ</i> Fourier-transform infrared (FTIR) spectroscopy, along with density functional theory (DFT) calculations reveal that using benzoic acid as a modulator leads to the preferential formation of the [(<i>cis</i>-Ce<sub>2</sub>Zr<sub>4</sub>)-(OH)<sub>4</sub>O<sub>4</sub>]<sup>12+</sup> cluster in UiO-66 (Ce/Zr) with higher Ce incorporation (33% Ce) than formic acid-modulated synthesis, which predominantly contains a [(CeZr<sub>5</sub>)-(OH)<sub>4</sub>O<sub>4</sub>]<sup>12+</sup> cluster (17% Ce). Analysis of the reaction solution using Ce K-edge EXAFS and Ce L<sub>III</sub>-edge X-ray absorption near edge structure (XANES) shows how the formation of isolated Ce-(III) in the synthesis solution limits the uptake of Ce-(IV) into the UiO-66 structure for both modulators, but the effect is less for the benzoic acid modulator, explaining the enhanced overall incorporation of Ce. The local metal distribution of Ce and Zr in the <i>M</i> <sub>6</sub> clusters is found to significantly impact the catalytic activity in the benzyl alcohol oxidation reaction using microwave-assisted heating, with the <i>cis</i>-Ce<sub>2</sub>Zr<sub>4</sub> clusters exhibiting higher redox activity than CeZr<sub>5</sub>; this is rationalized by the greater possibility of removing oxide ions that bridge a pair of Ce-(IV) in the cluster to mediate the catalytic transformation. The results show how the choice of modulator during MOF synthesis can influence local distribution of metal cations, providing a subtle way to fine-tune properties beyond the average crystal structure. Bimetallic strip ; Extended X-ray absorption fine structure ; Redox ; Cluster (spacecraft) ; Formic acid ; Benzoic acid ; Catalysis ; Metal ; Density functional theory Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science
Authors: Baiwen Zhao (22821315) | Martin Hutereau (22821318) | Marc Walker (1429663) | Reza J. Kashtiban (22821321) | Paul B. J. Thompson (4325074) | Ben Slater (1283712) | Richard I. Walton (1328463)
Source: Figshare (article, 2025-12-10)
Field: Chemistry — Inorganic Chemistry

ModulatorControl of Cation Distribution in Mixed-MetalUiO-66(Zr,Ce) Metal–Organic Frameworks The cation distribution and redox activity of the [(Ce<sub><i>x</i></sub>Zr<sub>6‑x</sub>)(OH)<sub>4</sub>O<sub>4</sub>]<sup>12+</sup> clusters in bimetallic UiO-66(Ce/Zr) MOFs were modified by varying the choice of modulator during synthesis. Extended X-ray absorption spectroscopy (EXAFS) at the Ce and Zr K-edges, <i>in situ</i> Fourier-transform infrared (FTIR) spectroscopy, along with density functional theory (DFT) calculations reveal that using benzoic acid as a modulator leads to the preferential formation of the [(<i>cis</i>-Ce<sub>2</sub>Zr<sub>4</sub>)(OH)<sub>4</sub>O<sub>4</sub>]<sup>12+</sup> cluster in UiO-66 (Ce/Zr) with higher Ce incorporation (33% Ce) than formic acid-modulated synthesis, which predominantly contains a [(CeZr<sub>5</sub>)(OH)<sub>4</sub>O<sub>4</sub>]<sup>12+</sup> cluster (17% Ce). Analysis of the reaction solution using Ce K-edge EXAFS and Ce L<sub>III</sub>-edge X-ray absorption near edge structure (XANES) shows how the formation of isolated Ce(III) in the synthesis solution limits the uptake of Ce(IV) into the UiO-66 structure for both modulators, but the effect is less for the benzoic acid modulator, explaining the enhanced overall incorporation of Ce. The local metal distribution of Ce and Zr in the <i>M</i><sub>6</sub> clusters is found to significantly impact the catalytic activity in the benzyl alcohol oxidation reaction using microwave-assisted heating, with the <i>cis</i>-Ce<sub>2</sub>Zr<sub>4</sub> clusters exhibiting higher redox activity than CeZr<sub>5</sub>; this is rationalized by the greater possibility of removing oxide ions that bridge a pair of Ce(IV) in the cluster to mediate the catalytic transformation. The results show how the choice of modulator during MOF synthesis can influence local distribution of metal cations, providing a subtle way to fine-tune properties beyond the average crystal structure. Bimetallic strip ; Redox ; Extended X-ray absorption fine structure ; Cluster (spacecraft) ; Formic acid ; Benzoic acid ; Catalysis ; Metal ; Density functional theory Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science
Authors: Ajabaluku JULIET | Punniyakoti T. Veeraveedu
Source: Chromatographia (article, 2025-04-04)
Field: Chemistry — Analytical Chemistry

Development and Validation of QBD-Assisted Using Central Composite Design RP-HPLC Method for Lobeglitazone Sulfate and Glimipiride in Bulk and Its Combined Dosage Form Chemistry ; Central composite design ; Chromatography ; High-performance liquid chromatography ; Composite number ; Quality by Design ; Response surface methodology ; Composite material Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Computational Drug Discovery Methods
Authors: Runlin Zhu | Zhaoqi Gu | Tianci Shen | Yifei Liu | Zhangxing Shi | Shuangyi Linghu | Fuxing Gu
Source: ArXiv.org (preprint, 2025-03-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

In-situ dynamic spatial reconfiguration of nanoplasmonics using photothermal-shock tweezers Dynamic reconfiguration is crucial for nanoplasmonic structures to achieve diversified functions and optimize performances; however, the dynamic reconfiguration of spatial arrangements remains a formidable technological challenge. Here, we showcase in-situ dynamic spatial reconfiguration of plasmonic nanowire devices and circuits on dry solid substrates, by harnessing a photothermal-shock tweezers platform. Owing to its versatility, nanoscale precision, real-time operation, and large external output force, the multimodal platform enables dexterous fine-tuning of positions, overlap lengths, and coupling distances and orientations of discrete components in situ. Spatial position-dependent optical properties that have not been reported before or are challenging to achieve through traditional micro/nanomanipulation are easily tuned and observed, such as the intensity evolution of axial photon-plasmon coupling from near field to far field, and the resonant mode evolution of photonic cavity-plasmonic cavity coupling from weak to strong. We also employ the nanorobotic probe-based operation mode to optimize the side-mode suppression ratios of single-mode lasers and the intensity splitting ratios of 3-dB couplers. Our results are general and applicable to materials of almost any size, structure, and material type, as well as other narrow or curved micro/nano-waveguide surfaces, which opens new avenues for reconfigurable nanoplasmonic structures with dynamically tunable spatial features. Control reconfiguration ; Coupling (piping) ; Photonics ; Optical tweezers ; Plasmon ; Nanoelectronics ; Laser ; Electronic circuit ; Spatial light modulator Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Fiber Laser Technologies ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Sirui Zhang | Puqi Hao | Borui Wang | Shuaibing Gao | Fei Yan | Min Liao
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Materials Science — Materials Chemistry

Polarization Evolution in Ferroelectric Thin Films at Different Electrode Interfaces Without Strain Ferroelectricity ; Polarization (electrochemistry) ; Materials science ; Electrode ; Optoelectronics ; Thin film ; Strain (injury) ; Nanotechnology ; Physics ; Chemistry ; Dielectric Ferroelectric and Piezoelectric Materials ; Electronic and Structural Properties of Oxides ; Multiferroics and related materials
Authors: Ivan A. Molchanov | Elena S. Kobeleva | Natalia V. Kravets | Olga A. Gurova | Elena V. Shlyakhova | A. V. Okotrub | Sergey Ponomarev | K. M. Degtyarenko | Pavel A. Troshin | Xiaoli Jiang | Y. Zhang | Leonid V. Kulik
Source: Журнал структурной химии (article, 2025-11-18)
Field: Materials Science — Materials Chemistry

Hybrids of Polymers and Fluorinated Multi-Walled Carbon Nanotubes as a Morphology-Modifying Additive for Organic Solar Cells In the production of organic solar cells, carbon nanotubes serve as an additive, improving their performance, typically due to increased effective charge mobility in the active layer. However, the presence of metallic carbon nanotubes in the composition, causing active layer shunting and acting as hole-electron recombination center, presents a challenge when carbon nanotubes are introduced to the active layer. We report functionalization of multi-walled carbon nanotubes (MWCNT) which partly converts their metallic behavior into semiconductor one. In order to enhance the performance of a solar cell, several approaches for modification of MWCNTs were tested. In the first approach, non-functionalized MWCNTs of varying concentration were incorporated into polymer:fullerene active layer. In the second approach, hybrids of fluorinated MWCNT (F-MWCNT) with a donor polymer Poly[N-9'-heptadecanyl-2,7-carbazole-alt-5,5-(4',7'-di-2-thienyl-2',1',3'-benzothiadiazole)] (PCDTBT) were introduced into the active layer. However, none of these methods led to improving the efficiency of solar cells, although some increase of short circuit current was achieved with fluorinated MWCNT:PCDTBT nanohybrids. For further insulation of metallic carbon nanotubes, F-MWCNT nanohybrids with a non-conductive polymer polystyrene were synthesized. In the third approach, bulk electrode consisting of F-MWCNT:polystyrene nanohybrids was deposited on the surface of the hole-transporting layer. Due to interpenetration of this “composite electrode” into the bulk heterojunction active layer, short circuit current and fill-factor improved without loss of open circuit voltage. This finding validates the potential use of nanohybrids comprising fluorinated carbon nanotubes and insulating or semiconducting polymers as a tool of fine-tuning the morphology of an organic solar cell active layer. Carbon nanotube ; Active layer ; Polymer solar cell ; Polymer ; Organic solar cell ; Hybrid solar cell ; Polystyrene ; Solar cell ; Surface modification Carbon Nanotubes in Composites ; Organic Electronics and Photovoltaics ; Chemical and Physical Properties of Materials
Authors: Hong Yao | Shuning Qin | Feixiang Yang | Wenyu Cao | Xiangting Sun | Maozhu Yang | Yong‐Cheol Kang | Tai‐Bao Wei | Bingbing Shi | Qi Lin
Source: Colloids and Surfaces A Physicochemical and Engineering Aspects (article, 2025-05-24)
Field: Materials Science — Materials Chemistry

Synergistic assembly of stable terpyridine-based hybrid hydrogels with tunable multicolor fluorescence and ultralong room temperature phosphorescence Terpyridine ; Phosphorescence ; Fluorescence ; Self-healing hydrogels ; Materials science ; Nanotechnology ; Photochemistry ; Chemistry ; Polymer chemistry ; Optics ; Physics Luminescence and Fluorescent Materials ; Supramolecular Self-Assembly in Materials ; Advanced biosensing and bioanalysis techniques
Authors: Kankan Patra (21080854) | Arijit Sengupta (1985725) | Haridas Pal (1644274)
Source: Figshare (article, 2025-04-12)
Field: Materials Science — Materials Chemistry

Emerging FunctionalPorous Materials for Remediationof Oxo-Pollutants: Unlocking Two Decades of Achievements In recent years water pollution is considered as the greatest hazard to life among all pollutions. In this regard, water contamination by hazardous heavy metal derived oxo-pollutants, such as CrO<sub>4</sub><sup>2–</sup>, Cr<sub>2</sub>O<sub>7</sub><sup>2–</sup>, AsO<sub>4</sub><sup>3–</sup>, SeO<sub>3</sub><sup>2–</sup>, SeO<sub>4</sub><sup>2–</sup>, TcO<sub>4</sub><sup>–</sup>, ReO<sub>4</sub><sup>–</sup>, etc., has been a rapidly expanding worldwide problem for human health and the environment because of their high toxicity after bioaccumulation. Accordingly, the US Environmental Protection Agency (EPA) has classified these oxo-anions as the priority pollutants and it is thus of utmost necessity to remove them from wastewater. Because of their advantages over traditional adsorbents in terms of tunable porosity, high surface area, and an abundance of functional groups, advanced functional porous materials (AFPMs) such as metal–organic frameworks (MOFs), porous organic polymers (POPs), covalent organic frameworks (COFs), and porous hybrid composites have attracted immense attention presently for wastewater treatment. This Review aims to explore the potential of AFPM systems for effectively capturing oxo-anions through the use of appropriate ionic characters and functional groups. In this Review, we provide a comprehensive overview on the most recent developments on the aforementioned porous sorbent materials that can provide a practical solution for wastewater treatment. We summarize various hazardous oxo-anions with respect to their structural variations, pH dependent structural changes, and also their detrimental consequences. We then emphasize the potentials of water stable cationic MOFs for selective removal of Cr(VI)-, Mn(VII)-, Tc(VI)-, Se(IV)-, Se(VI)-, U(VI)-, As(III)-, and As(V)-based oxo-pollutants in aqueous phase. This Review discusses target-specific design strategies for ionic porous organic polymers and hybrid functional materials to remediate toxic oxo-anions. It highlights how the structural design and fine-tuning of AFPMs enhance their ability to efficiently capture oxo-pollutants, particularly through ion-exchange processes. The Review concludes with a discussion on the challenges, opportunities, and future research directions, encouraging further exploration of oxo-pollutant selective AFPMs for improved environmental pollution management. Hazardous waste ; Environmental remediation ; Wastewater ; Sorbent ; Pollution ; Sewage treatment ; Human decontamination ; Porous medium Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced oxidation water treatment
Authors: Huanjun Kong | Mayte A. Martínez‐Aguirre | Yan Li | Tomoyuki Ikai | Eiji Yashima | Gangamallaiah Velpula | Steven De Feyter | Pierre‐Antoine Albouy | Komivi Akpo | Patrick Brocorens | Roberto Lazzaroni | Laurent Bouteiller | Matthieu Raynal
Source: Angewandte Chemie (article, 2025-11-20)
Field: Materials Science — Biomaterials

Solvation Entropy as a Lever for Steering the Macroscopic Properties of a Functional Supramolecular Helical Polymer Abstract Solvent‐solute interactions are utterly important in supramolecular polymers (SPs), yet the high responsivity of SPs to solvent polarity makes it challenging to play on other solvation effects to tune their macroscopic properties in a rational manner. Herein, we report the characterization at various scales of the assembly properties of a C 2 ‐symmetric benzene‐1,3,5‐tricarboxamide monomer with two (1 S )‐methylheptyl moieties and one diphenylphosphino group as lateral chains. Our investigation reveals a highly cooperative structural transition between two SP states, which can exquisitely be tuned by solvents of similar polarities, leading to variation of the transition temperature (T*) over a range of 85 K. The structural transition was detected in 4 pure solvents and 13 toluene/cosolvent mixtures; a fair relationship is determined between T* and the solvent molar volume. The transition is only weakly favored by enthalpy (by ca. 2 kJ.mol −1 at 286 K). However, minimization of the entropic cost leads to a notable increase in the T*. This allows a fine tuning of the thermothickening and catalytic properties of the resulting SPs auguring that solvation, and notably solvation entropy, may constitute an important lever for steering SPs structure and properties. Solvation ; Enthalpy ; Supramolecular chemistry ; Polymer ; Monomer ; Solvent ; Hydrogen bond ; Lever Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Synthesis and Properties of Aromatic Compounds
Authors: Jiao-Jiao Jiang | Qiang Liu | Jun-Wei Ma | Xiu‐Mei Du | Nian‐Tao Yao | Chun-Lin Ma
Source: Journal of Molecular Structure (article, 2025-08-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Spin-state-directed multifunctional synergies: an integrated study of the structure and magnetic-dielectric-antitumour properties of Fe(II) complexes Chemistry ; Dielectric ; Spin (aerodynamics) ; Spin states ; Nanotechnology ; Condensed matter physics ; Optoelectronics ; Inorganic chemistry ; Thermodynamics Magnetism in coordination complexes ; Metal complexes synthesis and properties ; Lanthanide and Transition Metal Complexes
Authors: Leonardo Colelli | Nicola Verdone | Valentina Segneri | Giorgio Vilardi
Source: Biomass and Bioenergy (article, 2025-09-07)
Field: Materials Science — Materials Chemistry

Dynamic analysis of the oxidative coupling of methane (OCM) process to produce sustainable ethylene from biogas derived from organic fraction of municipal solid waste (OFMSW) This study investigates the Oxidative Coupling of Methane (OCM) process, a technology designed to convert methane into ethylene, a valuable chemical. Specifically, a dynamic analysis is conducted to evaluate the performance of a plug-flow reactor in the OCM process for producing sustainable ethylene from biogas derived from the anaerobic digestion of OFMSW (Organic Fraction of Municipal Solid Waste). The dynamic behavior of the system is assessed using Aspen HYSYS simulation software to ensure both process productivity and safety. A steady-state analysis of the reactor is conducted, using a kinetic model based on a Na 2 WO 4 /Mn/SiO 2 catalyst to operate with 417 Nm 3 /h of biogas. An inlet temperature of 610 °C to activate the reaction, and a pressure of 300 kPa to take advantage of low-pressure operation benefits. Based on trial and error method, the controllers are tuned and optimized to achieve the desired system response, with biogas flowrate variations (±10 % and ±20 %). Biogas flowrate upset (±5 %) tests are conducted to evaluate the system's response. Additionally, start-up tests are performed using biogas and nitrogen streams to determine an enhanced procedure for managing the process under dynamic conditions. The control system is fine-tuned, successfully limiting the reactor temperature to safe levels, below 800 °C. Flowrate variations are managed adjusting the key process parameters accordingly to maximize methane conversion, ethylene selectivity, and yield. Rapid start-up phases, allow to reach steady-state conditions approximately 13 min with biogas and 12 min with nitrogen. • OCM process to produce sustainable C 2 H 4 with 417 Nm 3 /h of biogas derived from OFMSW. • Steady-state and dynamic analysis using a Na 2 WO 4 /Mn/SiO 2 catalyst kinetic model. • Tuning optimization for biogas inlet flowrate variations (±10 % and ±20 %). • Start-up phases with biogas and nitrogen reach 13 and 12 min, respectively. • CH 4 conversion, C 2 H 4 selectivity and yield around 0.44, 0.30, and 0.13. Biogas ; Methane ; Anaerobic digestion ; Fraction (chemistry) ; Process (computing) ; Volumetric flow rate ; Continuous stirred-tank reactor ; Municipal solid waste Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysts for Methane Reforming
Authors: Rajendra Prasad Nandi | Jingyao Zuo | Abhishek Shibu | Frieder Jaekle
Source: Angewandte Chemie (article, 2025-12-10)
Field: Chemistry — Organic Chemistry

B‐N Fused Anthracene as Functional Linker for π‐Extended Viologens: Near‐IR Emission and Electrochromism Abstract As prototypical organic electrochromic materials viologens have been extensively studied in display technologies, smart materials, and energy storage applications. Their properties can be fine‐tuned by introducing different substituents on the pyridine rings, fusion with heteroatoms, or insertion of π–conjugated linkers. In this article we study the effect of B‐N fused dipyridylanthracene (BDPA) as a novel linker unit in viologens on the electronic structure, optical properties, and electrochromic characteristics. Quaternization of pyridyl‐functionalized BDPA ( 1Py ) by N‐methylation or complexation with B(C 6 F 5 ) 3 as a powerful Lewis acid gives rise to two fundamentally different π‐extended viologens, dicationic [ 1Py‐Me ](PF 6 ) 2 , and the neutral complex 1Py‐BCF . We investigate the effect of these different quaternization methods on the LUMO energy, band gaps, absorption and emission, and the self‐sensitized reactivity toward oxygen. We also demonstrate facile electrochemical reduction to singly and multiply reduced species. Spectroelectrochemical and computational studies reveal formation of strongly colored doubly reduced species with a closed shell electronic configuration and prominent quinoidal delocalization. The corresponding radical anions give rise to absorptions in the near‐IR. A prototype electrochromic device with 1Py‐BCF as the redox‐active material is also presented. Electrochromism ; Anthracene ; Linker ; Reactivity (psychology) ; HOMO/LUMO ; Electrochemistry ; Pyridine Synthesis and Properties of Aromatic Compounds ; Organoboron and organosilicon chemistry ; Luminescence and Fluorescent Materials