jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yu-Sian Ciou | C. S. Hsu | Jia‐Wun Li | Jian-Xun Chen | Jui‐Hsin Wang | Chih‐Wei Chiu
Source: Advanced Composites and Hybrid Materials (article, 2025-07-29)
Field: Materials Science — Materials Chemistry

Nanocomposite fabrics of GNP/BN/TPU with high thermal conductivity, breathability, stretchability, and excellent comfort for smart cooling wearables Graphene nanoplatelets (GNPs) and boron nitride (BN) hybrid fillers were dispersed in thermoplastic polyurethane (TPU) through mechanical mixing and blending in an organic solution phase. GNP/BN/TPU nanohybrids with high thermal conductivity were fabricated in two forms, film and fabric. The thermal conductivity of the GNP/BN/TPU composite film employing the hybrid filler with a GNP/BN ratio of 1:1 and a low filler content of 20/80 wt% TPU was significantly enhanced (by 3009%) compared to that of the pure TPU film. The thermal conductivity of a fabric sprayed with the GNP/BN/TPU nanohybrid suspension increased by 196%. Furthermore, a non-ionic surfactant (Triton X-100) was incorporated to enhance the dispersion of the GNPs and BN and facilitate optimal physical interactions in the GNP/BN/TPU nanohybrids, leading to improved nano-dispersion. The thermal conductivity of the GNP/BN/TPU nanohybrids with a hybrid filler-to-dispersant ratio of 10:1 increased by 4494% compared with that of the pure TPU film. The thermal conductivity of the composite fabric increased by 413% compared with that of the original fabric. Following 10 washing cycles, the thermal conductivity of the composite fabric without the dispersant reached a plateau at the fourth washing, whereas that of the composite fabric with Triton X-100 reached a plateau at the seventh wash. The nanocomposite fabrics were applied in smart clothing, where the surface temperature of human skin decreased by 7.8 °C. The developed GNP/BN/TPU nanocomposite fabric has high commercial potential for personal cooling garments (PCGs). Materials science ; Composite material ; Nanocomposite ; Thermal conductivity ; Wearable computer ; Computer science ; Embedded system Thermal properties of materials ; Tribology and Wear Analysis ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Denis E. Boycov | Ksenia V. Drozd | Alex N. Manin | Andrei V. Churakov | Mikhail Yu. Vlasov | Irina V. Kachalkina | German L. Perlovich
Source: Pharmaceutics (article, 2025-05-21)
Field: Chemistry — Physical and Theoretical Chemistry

Novel Drug–Drug Cocrystalline Forms of Carbamazepine with Sulfacetamide: Preparation, Characterization, and In Vitro/In Vivo Performance Evaluation <b>Objectives</b>: Drug-drug cocrystallization represents a promising approach for the development of novel combination drugs with improved physicochemical and biopharmaceutical properties. The aim of the present research is to prepare novel drug-drug cocrystalline forms of antiepileptic drug carbamazepine (CBZ) with sulfacetamide (SCTM). <b>Methods</b>: The novel CBZ cocrystal methanol solvate and cocrystal hydrate were prepared via solvent evaporation technique and characterized by single crystal X-ray diffraction, differential scanning calorimetry and thermogravimetric analysis. <b>Results</b>: Single-crystal X-ray diffraction and thermal analysis revealed that the multicomponent solids are isostructural, wherein the solvent molecule does not play a structure-forming role. To optimize the synthesis of [CBZ+SCTM+H<sub>2</sub>O] (1:1:0.7), the binary and ternary phase diagrams were constructed in acetonitrile at 25 °C. A thorough investigation of the cocrystal hydrate behavior in aqueous solution showed that the pH of the dissolution medium exerted a significant effect on the stability and solubility of [CBZ+SCTM+H<sub>2</sub>O] (1:1:0.7). According to the dissolution and diffusion experiments in a buffer solution pH 6.5, the cocrystal hydrate characterized an enhanced dissolution rate and flux of CBZ. Pharmacokinetic studies in rabbits showed that the novel cocrystal hydrate exhibited a comparable bioavailability to the parent CBZ. <b>Conclusions</b>: Overall, this work reports the preparation of a novel CBZ drug-drug cocrystal hydrate, which can be considered as an alternative CBZ solid form for oral usage, possessing additive pharmacological effect. Cocrystal ; Chemistry ; Solubility ; Differential scanning calorimetry ; Hydrate ; Thermogravimetric analysis ; Dissolution ; Bioavailability ; Carbamazepine ; Nuclear chemistry ; Organic chemistry ; Pharmacology ; Molecule Crystallography and molecular interactions ; Crystallization and Solubility Studies ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: Qian Wang | Jin-Kai Cheng | Sheng Tang | K. N. Houk | Fei Wang
Source: Nature Communications (article, 2025-04-03)
Field: Chemistry — Organic Chemistry

Stereoselective synthesis of tetra- and tri-substituted alkenyl nitriles via aminative ring-opening of cyclopropenes with iron-aminyl radical The ring opening of cyclopropenes provides a compelling platform for the rapid synthesis of various polysubstituted acyclic alkenes. However, radical-mediated reactions of this type remain underexplored, and none of the existing methods have successfully produced tetrasubstituted olefins with high stereoselectivity. We present here an aminative ring-opening of cyclopropenes with iron-aminyl radical to afford tetrasubstituted alkenyl nitriles in a highly stereoselective manner. Computational studies indicate that both the substrate-directed radical addition and the following stereospecific ring-opening of cyclopropyl radical contribute to the extraordinary stereocontrol observed in the reaction. In addition, trisubstituted alkenyl nitriles could also be obtained using this method or via a base-promoted isomerization of the tetrasubstituted alkenyl nitriles, both with consistently high stereoselectivity. Stereoselectivity ; Ring (chemistry) ; Stereospecificity ; Chemistry ; Tetra ; Isomerization ; Substrate (aquarium) ; Stereochemistry ; Medicinal chemistry ; Combinatorial chemistry ; Organic chemistry ; Catalysis ; Biology Cyclopropane Reaction Mechanisms ; Catalytic C–H Functionalization Methods ; Catalytic Alkyne Reactions
Authors: Wei Jia | Steve Blair | Berardi Sensale‐Rodriguez
Source: Scientific Reports (article, 2025-02-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Binary phase-only gallium oxide diffractive optical element for beam shaping This study presents an experimentally validated demonstration of an inverse-optimized binary phase-only gallium oxide diffractive optical element (DOE). This DOE transforms an incident Gaussian beam into a square flat-top beam at the working plane. The design methodology for this binary phase-only DOE beam shaper is founded on an efficient process that integrates the modified Gerchberg-Saxton algorithm and the adjoint method. Experimental characterization of the fabricated device on a single crystal [Formula: see text]gallium oxide substrate is conducted at a wavelength of 532 nm, confirming its ability to transform an incident Gaussian beam into a focused square flat-top beam. Such a device holds significant promise for various high-power laser applications, notably in laser welding and similar domains. Furthermore, because of the ultrawide bandgap of gallium oxide, DOEs operating at shorter wavelengths in the UV are also possible based on this technique. Optics ; Gallium ; Materials science ; Binary number ; Laser ; Beam (structure) ; Diffraction ; Wavelength ; Phase (matter) ; Gaussian beam ; Welding ; Optoelectronics ; Physics ; Mathematics Ga2O3 and related materials ; Optical Coatings and Gratings ; Optical Wireless Communication Technologies
Authors: Yoshinobu Fujimaki | Takashi Nakamura | Yuta Kimura | Kiyofumi Nitta | Oki Sekizawa | Yasuko Terada | Keiji Yashiro | ‪Tatsuya Kawada | Koji Amezawa
Source: The Journal of Physical Chemistry Letters (article, 2025-09-06)
Field: Materials Science — Materials Chemistry

Operando Evaluation of the Electrochemically Active Area in a Solid Oxide Fuel Cell Porous Electrode by Micro X-ray Absorption Spectroscopy An operando X-ray absorption spectroscopic technique, which enables us to measure X-ray absorption spectra with a position resolution of submicrometers at increased temperatures while controlling atmospheres and passing an electrical current through the specimen, was developed. By applying this technique, the electrochemically active area in a porous La<sub>0.6</sub>Sr<sub>0.4</sub>CoO<sub>3-δ</sub> electrode for a solid oxide fuel cell (SOFC) was experimentally and directly evaluated for the first time. The characteristic length of the active area was approximately 1 μm from the electrode-electrolyte interface under a cathodic overpotential of 140 mV at 873 K under 10<sup>-2</sup> bar of <i>P</i>(O<sub>2</sub>), although the investigated electrode was thicker than 50 μm. This demonstrated that a reaction in an SOFC electrode inhomogeneously proceeds in a very limited area near the electrode-electrolyte interface, even when a mixed ionic and electronic conducting oxide is used as the electrode, and that direct evaluation of the active area can provide guidelines for high-performance electrode design. Electrode ; Overpotential ; Analytical Chemistry (journal) ; Oxide ; Quinhydrone electrode ; Palladium-hydrogen electrode ; Solid oxide fuel cell ; Absorption (acoustics) ; Standard hydrogen electrode Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials
Authors: Yating Pan | Shuyuan Lin | Xue Yang | Bingxian Ou | Zhen Li | Junhua Zhao | Ning Wei
Source: Textiles (article, 2025-07-09)
Field: Materials Science — Materials Chemistry

Design Innovation and Thermal Management Applications of Low-Dimensional Carbon-Based Smart Textiles With the rapid development of wearable electronics, traditional rigid thermal management materials face limitations in flexibility, conformability, and multi-physics adaptability. Low-dimensional carbon materials such as graphene and carbon nanotubes combine ultrahigh thermal conductivity with outstanding mechanical compliance, making them promising building blocks for flexible thermal regulation. This review summarizes recent advances in integrating these materials into textile architectures, mapping the evolution of this emerging field. Key topics include phonon-dominated heat transfer mechanisms, strategies for modulating interfacial thermal resistance, and dimensional effects across scales; beyond these intrinsic factors, hierarchical textile configurations further tailor macroscopic performance. We highlight how one-dimensional fiber bundles, two-dimensional woven fabrics, and three-dimensional porous networks construct multi-directional thermal pathways while enhancing porosity and stress tolerance. As for practical applications, the performance of carbon-based textiles in wearable systems, flexible electronic packaging, and thermal coatings is also critically assessed. Current obstacles—namely limited manufacturing scalability, interfacial mismatches, and thermal performance degradation under repeated deformation—are analyzed. To overcome these challenges, future studies should prioritize the co-design of structural and thermo-mechanical properties, the integration of multiple functionalities, and optimization guided by data-driven approaches. This review thus lays a solid foundation for advancing carbon-based smart textiles toward next-generation flexible thermal management technologies. Thermal management of electronic devices and systems ; Business ; Architectural engineering ; Innovation management ; Carbon fibers ; Nanotechnology ; Materials science ; Thermal ; Industrial organization ; Engineering ; Marketing ; Mechanical engineering ; Composite material ; Geography Thermal properties of materials ; Thermal Radiation and Cooling Technologies ; Textile materials and evaluations
Authors: Robbin Steentjes | Egbert Zojer
Source: International Journal of Molecular Sciences (article, 2025-09-21)
Field: Materials Science — Materials Chemistry

Stacking in Layered Covalent Organic Frameworks: A Computational Approach and PXRD Reference Guide The stacking arrangement of layered covalent organic frameworks (LCOFs) critically influences their structure and function. We present a fully ab initio-based workflow to characterize stacking disorder in COF-1, combining simulated powder X-ray diffraction (PXRD) with stacking energy landscape analysis. By comparing PXRD patterns of idealized eclipsed, inclined, serrated, and staggered stacking with experiment, we rule out periodic high-symmetry motifs. A comprehensive "PXRD reference guide" links specific diffraction features to slip directions and magnitudes, providing a blueprint for the interpretation of experimental data of slipped structures. Quantum-mechanical potential energy surfaces reveal multiple symmetry-equivalent minima separated by small barriers. This makes diverse slip configurations thermally accessible and large-scale stacking disorder inevitable. Nevertheless, as staggered configurations are found to be energetically disfavored, open pore channels prevail despite the disorder. From the energy landscapes, we construct static disordered models using Boltzmann-weighted probabilities, where also the question is addressed, which energies should be used for actually calculating the Boltzmann weights. Simulated PXRD patterns from these models excellently reproduce experimental peak positions, shapes, and stacking distances, suggesting the dominance of disordered stacking not only in COF-1. Stacking ; Powder diffraction ; Diffraction ; Maxima and minima ; Covalent bond ; Supramolecular chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport
Authors: Yuming Zhang | Christina Paraskeva | Qianying Chen | Anano Maisuradze | Shaquib Rahman Ansari | Tapati Sarkar | Vasiliki Koliaraki | Alexandra Teleki
Source: Nanoscale Advances (article, 2025-01-01)
Field: Materials Science — Biomaterials

Flame-made nanoparticles for magnetic hyperthermia and MRI in colorectal cancer theranostics Magnetic hyperthermia therapy using superparamagnetic iron oxide nanoparticles (SPIONs) offers a promising strategy for treating cancers resistant to chemo- and radiotherapy. However, oral delivery of SPIONs for localized treatment of gastrointestinal cancers has not been widely explored. Here, we report the development of methoxy polyethylene glycol (mPEG) functionalized SPIONs (mPEG-Mn<sub>0.6</sub>Zn<sub>0.4</sub>Fe<sub>2</sub>O<sub>4</sub>) engineered for oral administration with combined theranostic functionalities for magnetic hyperthermia treatment and magnetic resonance imaging (MRI) in colorectal cancer (CRC). The SPIONs achieved consistent heating performance in biorelevant colonic environments, exceeding a 5 °C temperature increase within 10 min under an alternating magnetic field (AMF). They also demonstrated superior <i>r</i> <sub>2</sub> relaxivity compared to γ-Fe<sub>2</sub>O<sub>3</sub>, highlighting their potential as effective <i>T</i> <sub>2</sub> MRI contrast agents. <i>In vitro</i> studies using CRC SW480 and Caco-2 cell lines assessed nanoparticle cytotoxicity, cellular uptake, and magnetic hyperthermia efficacy in both upright and inverted cell culture configurations. Magnetic hyperthermia induced significant CRC cell death <i>in vitro</i>, particularly in upright configurations, attributed to enhanced localized heating caused by nanoparticle sedimentation and enhanced SPION contact with cell surfaces. This emphasizes the importance of <i>in vitro</i> experimental parameters such as cell line, configuration, and AMF exposure time for systematic optimization of theranostic SPIONs during preclinical development. Finally, <i>in vivo</i> studies using a colorectal tumor xenograft mouse model demonstrated a marked therapeutic effect of magnetic hyperthermia by intratumorally injected SPIONs. The tumor volume was reduced by 63% following a single 20-minute AMF exposure. These findings demonstrate the potential of mPEG-Mn<sub>0.6</sub>Zn<sub>0.4</sub>Fe<sub>2</sub>O<sub>4</sub> nanoparticles as a promising platform for non-invasive, image-guided magnetic hyperthermia therapy in CRC theranostics. Hyperthermia ; Colorectal cancer ; Magnetic nanoparticles ; Nanoparticle ; Materials science ; Medicine ; Magnetic resonance imaging ; Magnetic hyperthermia ; Cancer ; Biomedical engineering ; Nanotechnology ; Radiology ; Internal medicine Nanoparticle-Based Drug Delivery ; Characterization and Applications of Magnetic Nanoparticles
Authors: Senjuti De | Samik Nag
Source: Reviews in Inorganic Chemistry (article, 2025-04-21)
Field: Chemistry — Physical and Theoretical Chemistry

Halogen bonding: a new territory for anion sensing Abstract The field of anion sensing and recognition has grown significantly due to the need for selective identification, extraction, and transport of negatively charged species essential to chemical, biological, medical, and environmental processes. However, advancements in anion coordination chemistry have lagged behind cation chemistry due to the unique challenges posed by anions, including low charge-to-radius ratios, high solvation enthalpies, diverse geometries, and pH sensitivity. Traditional approaches employing hydrogen bonding and other non-covalent interactions have achieved some success, but designing effective synthetic receptors remains a challenge. Recently, halogen bonding (XB) has emerged as a powerful alternative, offering comparable directionality and binding strengths to hydrogen bonds. This review highlights significant advancements in the past decade, focusing on the development of solution-phase anion receptors utilizing XB. It explores their complementarity to hydrogen bonding, particularly in competitive solvent environments, and underscores XB’s growing role in advancing anion recognition and supramolecular chemistry. Chemistry ; Halogen ; Halogen bond ; Ion ; Combinatorial chemistry ; Organic chemistry Crystallography and molecular interactions ; Molecular Sensors and Ion Detection ; Solid-state spectroscopy and crystallography
Authors: Amina Ben Ayed | Mina Namvari
Source: Advanced Composites and Hybrid Materials (article, 2025-11-04)
Field: Materials Science — Materials Chemistry

Design strategies in developing MXene-based anti-icing/deicing coatings: toward energy-efficient and durable solutions MXene-based coatings have emerged as highly efficient materials for anti-icing and deicing applications, offering a combination of photo- and electrothermal properties. These coatings leverage high electrical conductivity, localized surface plasmon resonance (LSPR), and thermal stability of MXenes, particularly Ti3C2Tx, to achieve rapid ice melting and delayed freezing. Photo- and electrothermal coatings, which utilize solar energy and electric power, respectively, exhibit high efficiency in active deicing. Hybrid designs integrate superhydrophobicity, reducing heat transfer at the ice-coating interface and preventing secondary freezing. Functional modifications, such as hybridization with Ag nanowires (AgNWs), carbon nanotubes (CNTs), graphene oxide (GO), polydopamine (PDA), and polydimethylsiloxane (PDMS), further enhance conductivity, mechanical stability, and oxidation resistance. In this review, we explore the latest advancements in MXene-based anti-icing/deicing strategies, categorizing them into photothermal, electrothermal, and hybrid mechanisms. Despite these advancements, challenges remain in the scalability, long-term durability, and oxidation resistance of MXenes under real-world conditions. In the conclusion section, this review also highlights potential solutions, including surface modifications, polymer encapsulation, and self-healing composites, the importance of AI-driven material design, and self-powered deicing systems. Graphene ; Oxide ; Polydimethylsiloxane ; Carbon nanotube ; Leverage (statistics) ; Thermal stability ; Polymer ; Photovoltaic system ; Carbon fibers MXene and MAX Phase Materials ; Surface Modification and Superhydrophobicity ; Advanced Sensor and Energy Harvesting Materials
Authors: Mehul P. Parmar | Anwesha Das | Disha P. Vala | Savan S. Bhalodiya | Chirag D. Patel | Shana Balachandran | Nagesh Kumar Kandukuri | S.K. Kashyap | Adam N. Khan | Aday González-Bakker | Madan Kumar Arumugam | José M. Padrón | Arijit Nandi | Sourav Banerjee | Hitendra M. Patel
Source: ACS Omega (article, 2025-02-10)
Field: Chemistry — Organic Chemistry

QSAR, Antimicrobial, and Antiproliferative Study of (<i>R</i>/<i>S</i>)-2-Thioxo-3,4-dihydropyrimidine-5-carboxanilides Owing to the significant contribution of three-dimensional (3D) field-based QSAR toward hit optimization and accurately predicting the activities of small molecules, herein, the 3D-QSAR, in vitro antimicrobial, molecular docking, and pharmacophore modeling studies of all the isolated (<i>R</i>/<i>S</i>)-2-thioxo-DHPM-5-carboxanilides exhibiting antimicrobial activity were carried out. The screening process was performed using 46 compounds, and the best-scoring model with the top statistical values was considered for bacterial and fungal targets <i>Bacillus subtilis</i> and <i>Candida albicans</i>. As a result of 3D-QSAR analysis, compound <b>4v</b>-(<i>S</i>)- and <b>4v</b>-(<i>R</i>)-isomers were found to be more potent compared to the standard drugs tetracycline and fluconazole, respectively. Furthermore, the enantiomerically pure isomers <b>4q</b>, <b>4d'</b>, <b>4n</b>, <b>4f'</b>, <b>4v</b>, <b>4q'</b>, <b>4c</b>, and <b>4p'</b> were found to be more potent than tetracycline and fluconazole to inhibit the bacterial and fungal growth against <i>B. subtilis</i>, <i>Salinivibrio proteolyticus</i>, <i>C. albicans</i>, and <i>Aspergillus niger</i>, respectively. Molecular docking analysis shows that with the glide score of -10.261 kcal/mol, <b>4v</b>-(<i>R</i>)-isomer was found to be more potent against the fungal target <i>C. albicans</i> and may target the 14-α demethylase than fluconazole. Furthermore, all compounds' antiproliferative activity results showed that 4<b>o'</b> exhibited GI50 values between 8.8 and 34 μM against six solid tumor cell lines. Following the greater potential of <b>4o'</b> toward the <i>HeLa</i> cell line, its kinetics study and live cell imaging were carried out. These outcomes highlight the acceptance and safety as well as the potential of compounds as effective antiproliferative and antifungal agents. Antimicrobial ; Quantitative structure–activity relationship ; Chemistry ; Pharmacology ; Medicine ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis and Characterization of Heterocyclic Compounds