jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xuhan Zheng | Hui Liu | Jialin Cui | Yuxia Guo | Hongze Xu | Zejun Zhang | Jianming Zhang | Yingjie Zhao
Source: Angewandte Chemie International Edition (article, 2025-10-30)
Field: Materials Science — Materials Chemistry

Solvent‐Directed in Situ Stacking Modulation of 2D Covalent Organic Frameworks for Selective Separation of Xylene Isomers The precise regularity of stacking modes in two-dimensional covalent organic frameworks (2D COFs) remains insufficiently understood, and achieving precise control during synthesis is highly challenging. Here, we show that the interlayer stacking arrangement can be in situ modulated simply by varying the reaction solvent, allowing the selective formation of either eclipsed (AA) or staggered (AB) stacking. This direct solvent-driven regulation, achieved without post-synthetic modification, underscores the dynamic nature of COF assembly. Notably, the AA-stacked COF exhibits promising separation performance for xylene isomers compared to its AB-stacked counterpart. Stacking ; In situ ; Covalent bond ; Xylene ; Modulation (music) ; Covalent organic framework Covalent Organic Framework Applications ; Surface Chemistry and Catalysis ; Pickering emulsions and particle stabilization
Authors: Konrad Koschnick | Alison M. Ferris | Baohua Zhang | Johannes Lill | M. Stark | Andreas Weinmann | Hans‐Heinrich Limbach | Torsten Gutmann | Dirk Geyer | Andreas Dreizler
Source: Analytical Chemistry (article, 2025-08-13)
Field: Materials Science — Materials Chemistry

High-Sensitivity Gas-Phase Raman Spectroscopy for Time-Resolved In Situ Analysis of Isotope Scrambling over Platinum Nanocatalysts In this study, we present a novel approach for time-resolved, in situ analysis of isotope scrambling reactions over platinum nanoparticle catalysts using high-sensitivity gas-phase Raman spectroscopy. A recently developed spectrometer setup enables detection limits in the hundreds of ppm, a dynamic range spanning four orders of magnitude in mole fraction, and a temporal resolution of one second. Experiments were performed by introducing D<sub>2</sub> gas to an H<sub>2</sub>-activated Pt nanoparticle catalyst in a closed sample, resulting in the formation of gaseous HD and H<sub>2</sub>. The time-resolved gas-phase mole fraction profiles show HD as the dominant product and only minor formation of H<sub>2</sub>. This observation is consistent with a predominantly associative exchange mechanism, in which D<sub>2</sub> reacts directly with surface-bound hydrogen to produce HD. A superimposed exchange involving trace water vapor was also observed, with stepwise conversion of H<sub>2</sub>O to HDO and D<sub>2</sub>O via surface-mediated reactions. Mole fractions were quantified using a spectral fitting routine based on simulated Raman spectra derived from literature polarizabilities and energy levels. The reaction quotient of the hydrogen isotopologues converged over time toward literature values of the equilibrium constant, and measurements at defined H<sub>2</sub>/D<sub>2</sub> ratios confirmed relative accuracies better than 2%. This Raman-based quantification method enables simultaneous, in situ detection of all relevant species with high accuracy and is ideally suited for studying transient, catalytic processes. Chemistry ; Analytical Chemistry (journal) ; Isotopologue ; Raman spectroscopy ; Mole fraction ; Spectroscopy ; Catalysis ; Platinum ; Physical chemistry ; Molecule ; Chromatography Catalytic Processes in Materials Science ; Mass Spectrometry Techniques and Applications ; Spectroscopy and Laser Applications
Authors: Z. Aydi | Ahmed Dhahri | M. Jeddi | K. Khirouni | E. Dhahri
Source: Research Square (preprint, 2025-08-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Promising properties and applications in advanced electronic devices of Nd 0.6 Sr 0.3 Ba 0.1 MnO 3 Perovskite Perovskite (structure) ; Grain boundary ; Polaron ; Orthorhombic crystal system ; Electronic structure ; Space charge ; Electrical resistivity and conductivity Magnetic and transport properties of perovskites and related materials ; Multiferroics and related materials ; Advancements in Solid Oxide Fuel Cells
Authors: Yanxia Wang | Peixuan Hao | Dongdong Wang | Fuhua Xu | Tongyu Liu | Lu Wang | Shuang Li | Yixiang Shi | Ningsheng Cai
Source: The Canadian Journal of Chemical Engineering (article, 2025-04-03)
Field: Materials Science — Materials Chemistry

Efficient elevated temperature hydrogen direct purification and separation technology Abstract Hydrogen, essential as a clean energy carrier and chemical feedstock, demands purification processes that are both efficient and economical. This study presents an analysis of the elevated temperature hydrogen direct purification and separation (HDPS) technology, an innovative method for achieving high hydrogen recovery rates. The LaNi 4 Al alloy, utilized as an absorbent, operates effectively at elevated temperatures and exhibits resilience against impurities. The HDPS process is strategically designed, incorporating pressurization, absorption, co‐current blowdown at varied rates, and vacuum desorption, and is distinguished from conventional pressure swing adsorption (PSA) based on theoretical insights into their operational differences and similarities. Integrated with a methanol reforming module, a temperature swing adsorption (TSA) module, and a proton exchange membrane fuel cell (PEMFC), the pilot‐scale HDPS system outperforms traditional PSA methods in efficiency. The HDPS‐TSA process achieves excellent hydrogen recovery rates (91.28%) and purities (99.999%), satisfying the stringent requirements of fuel cells. The HDPS‐TSA system's electricity consumption and heat demand are comparable to or lower than those of traditional vacuum pressure swing adsorption (VPSA) and TSA processes, positioning it as a promising solution for sustainable hydrogen production systems. Separation (statistics) ; Hydrogen ; Materials science ; Chemistry ; Chemical engineering ; Chromatography ; Process engineering ; Computer science ; Engineering ; Machine learning ; Organic chemistry Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Catalysts for Methane Reforming
Authors: Parker K. Hamilton | Rajiv K. Kalia | Ryan R. Wixom | Rémi Dingreville
Source: Physical review. B./Physical review. B (article, 2025-06-02)
Field: Materials Science — Materials Chemistry

Surface acoustic waves and lattice vibrations in two-dimensional <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Ti</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>T</mml:mi><mml:mi>x</mml:mi></mml:msub></mml:mrow></mml:math> <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mo>(</mml:mo><mml:mi>T</mml:mi><mml:mo>=</mml:mo><mml:mi mathvariant="normal">O</mml:mi><mml:mo>,</mml:mo><mml:mo> </mml:mo><mml:mi mathvariant="normal">F</mml:mi><mml:mo>)</mml:mo></mml:math> MXene films We investigated surface acoustic wave (SAW) propagation and lattice vibrations in two-dimensional (2D) titanium carbide <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"><a:mrow><a:mo>(</a:mo><a:msub><a:mi>Ti</a:mi><a:mn>3</a:mn></a:msub><a:msub><a:mi mathvariant="normal">C</a:mi><a:mn>2</a:mn></a:msub><a:msub><a:mi>T</a:mi><a:mi mathvariant="normal">x</a:mi></a:msub><a:mo>)</a:mo></a:mrow></a:math> MXene films as a function of surface termination and layer stacking, using atomistic simulations. We found that SAW propagation velocity is highly sensitive to both single-layer properties and interlayer bonding. Surface terminations significantly modulate wave behavior, with oxygen and fluorine terminations producing distinct effects on wave propagation, with oxygen-terminated monolayers exhibiting 20% higher wave speeds than fluorine counterparts due to strengthened intralayer bonds. Key observations include the transition from one to two layers causing wave speed variations, and the development of interlayer modes that generate more dispersed lattice vibrations. As the film layer thickness increases, SAW propagation becomes predominantly confined to the upper surface, with coherence of vibrational modes diminishing in multilayer structures. These findings suggest MXene terminations and layer stacking are crucial parameters for controlling SAW behavior, offering promising avenues for novel acoustic wave device applications. Physics ; Computer science MXene and MAX Phase Materials ; 2D Materials and Applications ; Ferroelectric and Negative Capacitance Devices
Authors: Marina Degač | Martin Kotora
Source: Catalysts (article, 2025-02-05)
Field: Chemistry — Organic Chemistry

Intramolecular [2+2+2] Cyclotrimerization of a Model Triyne to [7]Helical Indeno[2,1-c]Fluorene with Air-Stable Ni(0) and Other Precatalysts In this work, we demonstrated that air-stable Ni(0) complexes with phosphine ligands can effectively catalyze intramolecular cyclotrimerization of a triyne to a compound with a [7]helical indeno[2,1-c]fluorene skeleton. The obtained results are comparable to those achieved by using Rh-based catalytic systems. Screening of the reaction conditions showed that bidentate phosphine ligands with small bite angles (70–80°) gave the best results in terms of yields. The highest asymmetric induction with the investigated air-stable Ni(0) precatalyst was obtained using the PROPHOS ligand in HFIP (62% ee). Other catalytic systems, like [Rh(CH2=CH2)2Cl]2 and [CpCo(P{OEt}3)(trans-MeO2CHC=CHCO2Me)], have also been investigated, showing promising results. Intramolecular force ; Fluorene ; Chemistry ; Stereochemistry ; Combinatorial chemistry ; Materials science ; Organic chemistry ; Polymer Cyclization and Aryne Chemistry ; Catalytic Alkyne Reactions ; Synthesis and Properties of Aromatic Compounds
Authors: David J. Fiszbein | María J. Beltrán‐Leiva | Guodong Rao | R. David Britt | Enrique R. Batista | Wayne W. Lukens | Ping Yang | Polly L. Arnold
Source: ChemRxiv (article, 2025-08-27)
Field: Materials Science — Materials Chemistry

Amplification of Lanthanide - f-orbital differences by a Redox-Non-Innocent Semiquinone A deeper understanding of lanthanides (Ln) fundamental electronic structure is essential to both fully harness their technological applications and to enable their environmentally responsible recovery and separation. Molecules in which electrons can occupy and interact with the (f-) orbitals of the metal and in a redox-active ligand offer an exceptional chance to tune these physicochemical properties. Here, an isostructural series of tris(3,5-dimethyl-1-pyrazolyl)borate (Tp*)-supported LnIII adducts of a redox non-innocent 3,5-di-tert-butyl-o-semiquinone (DTBSQ) ligand, (Tp*)2Ln(DTBSQ), is characterized experimentally and computationally for the first half of the series (La-Gd, except Pm), despite the redox activity of the semiquinone ligand. While the overall LnIII-DTBSQ bond distances decrease in line with decreasing LnIII ionic radii, theory suggests increased 4f -orbital mixing in the LnIII-DTBSQ are driven by the energetic accessibility of the f -shell. Deviations from trends are noticed experimentally and computationally, with critical radical contributions affecting the SmIII and EuIII bonding. Orbital analyses and multireference calculations confirm these originate from metal-ligand orbital energy matching, rather than through-space overlap. The interactions of the LnIII 4f orbitals are much larger with the polarizable radical ligand than with the ionic ancillary Tp* ligands, and show remarkably low 6s content, in contrast to all other common Ln-bound ligands studied, suggesting that the DTBSQ-based orbitals have the appropriate symmetry and energy to preferentially interact with the 4f orbitals over the 6s orbital. This work provides new fundamental insights into Ln-radical interactions, which, despite being predominantly ionic, reveal unusual bonding characteristics that hold potential for the design of new selective f-element chelators, and extension into actinide chemistry. Semiquinone ; Lanthanide ; Redox ; Chemistry ; Photochemistry ; Inorganic chemistry ; Organic chemistry Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Chemistry and Stereochemistry Studies
Authors: Damian Gorylewski | Katarzyna Tyszczuk‐Rotko
Source: Molecules (review, 2025-09-18)
Field: Chemistry — Electrochemistry

From Synthesis to Sensing: The Insight into the Properties of Fe3O4 Magnetic Nanoparticles and Their Surface Modification Strategies in Voltammetric Trace Determination of Heavy Metal Ions Magnetic nanoparticles (MNPs) of iron oxide are becoming increasingly popular due to their excellent physicochemical properties as well as very good adsorption and catalytic properties towards heavy metal ions (HMIs). They are used in many industries and are becoming a desirable electrode material in voltammetry. Unfortunately, they tend to aggregate and easily oxidize. To mitigate these issues, they are often coated with organic or inorganic materials, which reduce oxidation and aggregation, and introduce an additional number of active sites capable of interacting with the analyte. Another approach involves the use of carbon material as a base for nanoparticles, which also improves the parameters of nanoparticles. This review reveals a condensed concept presenting functionalized Fe<sub>3</sub>O<sub>4</sub> magnetic nanoparticles from the methods of their synthesis and modification to their application in the voltammetric trace analysis of HMIs. This paper describes the effect of electrode surface modification strategies on the stability of MNPs and the homogeneity of their distribution on the carbonaceous carrier surface. The authors focused on the voltammetric procedures for the single and simultaneous determination of HMIs using different electrode materials modified with Fe<sub>3</sub>O<sub>4</sub> magnetic nanoparticles. Surface modification ; Electrode ; Adsorption ; Magnetic nanoparticles ; Nanoparticle ; Metal ions in aqueous solution ; Iron oxide ; Oxide ; Iron oxide nanoparticles Electrochemical Analysis and Applications ; Analytical chemistry methods development ; Electrochemical sensors and biosensors
Authors: Zhihua Liu | Ya-Zhi Chen | Ji Wang | Qingling Nie | Wei Zhao | Biao Wu
Source: Beilstein Journal of Organic Chemistry (article, 2025-04-29)
Field: Chemistry — Inorganic Chemistry

Unraveling cooperative interactions between complexed ions in dual-host strategy for cesium salt separation The dual-host strategy offers a straightforward approach to ion separation, yet the nature of cooperative interactions between receptor-complexed cations and anions remains poorly understood. In this study, we utilize 18-crown-6 as a cation receptor and a tripodal hexaurea receptor <b>L</b> as an anion receptor to extract cesium salts (chloride, nitrate, carbonate, sulfate, and phosphate) from the solid phase into chloroform. Remarkably, Cs<sub>3</sub>PO<sub>4</sub> exhibits the highest extraction efficiency, driven by strong cooperative interactions involving ion-dipole coordination between Cs<sup>+</sup> and carbonyl (C=O) groups, as well as direct ion-pairing interactions between 18-crown-6-complexed Cs<sup>+</sup> and hexaurea-bound PO<sub>4</sub> <sup>3-</sup>. Single-crystal structural analysis corroborates these interactions, shedding light on the underlying mechanisms and providing valuable guidance for the rational design of advanced dual-host systems for selective ion separation. Chemistry ; Salt (chemistry) ; Caesium ; Host (biology) ; Ion ; Dual (grammatical number) ; Combinatorial chemistry ; Inorganic chemistry ; Organic chemistry ; Ecology Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Coordination Chemistry and Organometallics
Authors: Johanna Garavito | Sofía Castellanos-González | Clara P. Peña‐Venegas | Diego A. Castellanos
Source: Preprints.org (preprint, 2025-09-30)
Field: Materials Science — Biomaterials

Development and Characterization of Reinforced Flexible Packaging Based on Amazonian Cassava Starch Through Flat Sheet Extrusion Thermoplastic starch (TPS) can be a sustainable alternative to petrochemical plastics for flexible packaging, especially in rainforests and tropical regions where native starch sources such as cassava are abundant. However, one problem preventing TPS packaging from widespread use is its susceptibility to moisture. This study evaluated TPS formulations based on Amazonian cassava starch reinforced with plantain leaf fibers, beeswax, and low-density polyethylene (LDPE) particles. The plastic compounds were extruded to obtain pellets and then films at 120-130 °C. The resulting films were then cut and heat-sealed to obtain flexible packaging. Different properties of the TPS packages were evaluated, such as mechanical strength, water vapor transmission (WVTR), color, infrared spectrum (FT-IR), and moisture adsorption. The results showed that the formulation with beeswax (2 % w/w), plantain leaves powder (1 % w/w), and LDPE powder (2 % w/w) had a higher tensile strength (5.99 MPa) and moisture barrier (WVTR = 366.6 g m-2 d-1) compared to the control formulation only with plasticizers (glycerol and water) but without reinforcements (0.48 MPa and 1486.6 g m-2 d-1, respectively). Film with only beeswax (4 % w/w) and plantain leaves powder (2.5 % w/w) had a tensile strength = 5.53 MPa and WVTR = 716.8 g m-2 d-1, although higher moisture adsorption compared to the film with LDPE. In both cases, homogeneous and heat-sealable bags were obtained. The reinforced TPS films can be used to reduce the environmental impact generated by single-use packaging applications, especially in food commercialization. Starch ; Extrusion ; Moisture ; Plasticizer ; Ultimate tensile strength ; Low-density polyethylene ; Thermoplastic ; Water content ; Polyethylene ; Food packaging biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging ; Natural Fiber Reinforced Composites
Authors: Sungbeen Park | Insub Jung | Soohyun Lee | Qiang Zhao | Sung‐Woo Lee | Hyun‐Ji Kim | Sungho Park
Source: Nanoscale (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Au–Ag controllable composition nanoalloying of hexagonal nanoplates: heterogeneous interfacial nanogaps enhance near-field focusing In this study, we present a novel strategy for fabricating binary-array surface-enhanced Raman scattering (SERS) substrates composed of gold (Au) and silver (Ag) plasmonic hexagonal nanoplates (h-NPLs), functioning as a "nanoalloy" system. Using Au h-NPLs as scaffolds, we synthesized Ag h-NPLs of closely identical sizes and shapes, facilitating the construction of a mixed plasmonic system. The flat morphology of h-NPLs enables their face-to-face assembly into parallel "wire-like string" arrays, referred to as "columnar superpowders (SPs)", which expose nanogaps perpendicular to the incident light and maximize near-field focusing. We achieved anisotropic superstructures of Au-Ag core-shell h-NPLs through epitaxial Ag growth on Au surfaces, controlled by the interplay of halide ions and surface crystal energy differences. Free-standing columnar SPs were fabricated <i>via</i> an upside-down assembly method, forming dense face-to-face nanogaps that act as hotspots for SERS enhancement. The thickness of the Ag shell was critical in optimizing plasmonic coupling between the Au core and Ag shell, thereby enhancing near-field effects. The observed strong near-field focusing originates from synergistic intra- and inter-interface plasmonic coupling, which induces a mirror charge effect, amplifying near-field polarization and SERS sensitivity. Theoretical simulations and experimental bulk SERS analyses validated these effects, underscoring the potential of binary-component nanoalloy structures for advanced optical sensing technologies. This work highlights the critical role of heterogeneous interfacial nanogaps in enhancing both near- and far-field plasmonic effects, paving the way for next-generation SERS applications. Materials science ; Hexagonal crystal system ; Nanotechnology ; Composition (language) ; Field (mathematics) ; Chemical engineering ; Crystallography ; Chemistry Anodic Oxide Films and Nanostructures ; Near-Field Optical Microscopy ; Quantum Dots Synthesis And Properties
Authors: Ioannis Orfanos | Panagiotis Aloukos | Antonia Kaloudi-Chantzea | George Pistolis | Stelios Couris
Source: Nanomaterials (article, 2025-10-11)
Field: Materials Science — Materials Chemistry

Efficient Tuning of the Third-Order Nonlinear Optical Properties of Some Functionalized Boron-Dipyrromethene Dyes In the present work, the third-order nonlinear optical (NLO) response of some recently synthesized, functionally substituted Boron-Dipyrromethene (BODIPY) derivatives is studied, and their nonlinear optical properties are investigated using the Z-scan technique, employing 4 ns, visible (532 nm) and near-infrared (1064 nm) laser excitation. The present findings demonstrate the importance of functionalization of the BODIPY core and the versatility it offers for the modification of the photophysical properties of these chromophores, allowing for the very efficient tuning of both the magnitude and the sign of the nonlinear absorption and refraction of the BODIPYs, making them very promising materials for several optoelectronic applications. The obtained results are discussed and compared with the results of other similar BODIPYs reported in the literature. Nonlinear optical ; BODIPY ; Absorption (acoustics) ; Surface modification ; Nonlinear system ; Nonlinear optics ; Laser Luminescence and Fluorescent Materials ; Nonlinear Optical Materials Studies ; Porphyrin and Phthalocyanine Chemistry
Authors: Gauri Pai Angle | Sameer Nadaf | S. Prabhu | Muniappan Ayyanar | Shailendra Gurav
Source: Scientific Reports (article, 2025-12-02)
Field: Materials Science — Materials Chemistry

Eco-synthesis, process optimisation, and therapeutic assessment of cow urine distillate derived copper nanoparticles The present research successfully validates a sustainable, straightforward, cost-effective, and non-toxic biosynthesis of biologically active copper nanoparticles (CuNPs) using cow urine distillate (CUD), a traditional component of Vedic medicine. The study also investigates the effect of different process variables: reductant concentration, pH, reaction temperature, and reaction time, employing a factorial design approach (Box-Behnken design) on the synthesis of CUD-CuNPs. UV-Vis spectroscopy confirmed nanoparticle formation, showing surface plasmon resonance peaks between 269 and 275 nm. Morphological analysis using Transmission Electron Microscopy and Scanning Electron Microscopy-Energy Dispersive X-ray demonstrated the formation of spherical nanoparticles. XRD analysis showed a crystalline structure with prominent reflections at 43.4°, 50.5°, and 74.2°. The synthesized CUD-CuNPs had an average size of 232.76 nm, a polydispersity index of 0.421, and a zeta potential of -16.45 mV. Antimicrobial assessment of CUD-CuNPs using the agar well diffusion assay demonstrated their bactericidal potential against Staphylococcus epidermidis and Pseudomonas aeruginosa, with remarkable inhibitory zones of 25.66 ± 0.57 mm. Significant inhibition was also observed against E. coli (25.66 ± 0.57 mm) and B. subtilis (25.25 ± 1.00 mm). Furthermore, CUD-CuNPs significantly suppressed the activity of α-amylase and α-glucosidase enzymes, with IC<sub>50</sub> values of 30.88 ± 1.07 µg/mL and 24.94 ± 1.02 µg/mL, respectively. In DPPH, nitric oxide, and H<sub>2</sub>O<sub>2</sub> scavenging assays, CUD-CuNPs exhibited considerably stronger radical scavenging activity than CUD. This enhanced potency indicates a promising avenue for utilizing biosynthesized CUD-CuNPs in developing therapeutic drugs. Zeta potential ; Nanoparticle ; Dispersity ; Staphylococcus epidermidis ; Copper ; Surface plasmon resonance ; Antibacterial activity ; Antioxidant ; Minimum inhibitory concentration Nanoparticles: synthesis and applications ; Humic Substances and Bio-Organic Studies ; Clay minerals and soil interactions