jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Qilong Zhang | Xu Zhou | Xiaofeng Shan | Fa He | Yuwei Bao | H. Eric Xu | Chun Zhu | Bixue Zhu
Source: Chemical Science (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Switching between photochromism and photoluminescence in Schiff base derivatives by molecular design of end groups Ensuring the security and reliability of information has increasingly become a key issue for modern society, placing greater demands on encryption technologies and anti-counterfeiting materials. Therefore, the development of intelligent responsive materials with multi-mode encryption and protection capabilities has become crucial. In this study, an aldehyde-amine exchange approach was applied based on the traditional ESIPT-ISO (Excited state intramolecular proton transfer and <i>cis</i> to <i>trans</i> isomerization) color-switching mechanism of salicylaldehyde-aniline Schiff bases. The reaction between tetraphenylethyl salicylaldehyde and aniline derivatives generated eight Schiff base compounds. Five of these compounds displayed UV-triggered color change in the solid phase, whereas the other three exhibited fluorescence emission in solid form. Spectroscopic analysis, theoretical computation, and crystal-structure characterization clarified the mechanisms responsible for both color variation and stability. The stable compounds showed characteristic stacking configurations, and the hydroxyl groups formed weak interactions with nearby atoms, restricting the ESIPT transition and preventing color change under UV irradiation. This work presents the first systematic report on the effect of substituent variation on the ESIPT-ISO process, illustrating how weak interactions and packing modes can inhibit ESIPT. It also represents the first study describing substituent influences on the reverse ESIPT-ISO reaction. Finally, five UV-responsive color-switching materials were developed into color-shifting inks. Through pad and screen printing, these inks enabled encrypted information and anti-counterfeiting features on paper, inorganic, and fiber substrates, maintaining long-term stability for up to three years. Moreover, by utilizing differences in fading times among the photochromic molecules, color-changing inks were overprinted in specific sequences. Upon UV activation, this approach allowed multi-level time-space encryption and anti-counterfeiting of data. Photochromism ; Photoluminescence ; Schiff base ; Intermolecular force ; Base (topology) Photochromic and Fluorescence Chemistry ; Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection
Authors: Ziyan Qian | Guangwu Zhang | Weikun Zhou | Tsukasa Katayama | Qiye Zheng
Source: ArXiv.org (article, 2026-01-21)
Field: Materials Science — Materials Chemistry

Bending strain induced thermal conductivity suppression in freestanding BaTiO3 and SrTiO3 membranes Freestanding perovskite oxide membranes provide a novel platform for elastic strain engineering, enabling the manipulation of phonon transport free from substrate clamping. In this work, we investigate the thermal transport properties of strontium titanate (SrTiO3) and barium titanate (BaTiO3) membranes subjected to self-formed crease induced inhomogeneous strain. By integrating spatially resolved Frequency-Domain Thermoreflectance (FDTR) with micro-Raman spectroscopy, we observe a sharp, localized suppression of thermal conductivity (k) in high-curvature regions. Specifically, k is reduced from 4.43 to 3.62 W/(m K) in SrTiO3 and from 2.27 to 1.81 W/(m K) in BaTiO3 at the crease centers, directly correlating with the local strain distribution. First-principles calculations reveal that, unlike uniform strain, the symmetry breaking induced by strain gradients significantly broadens phonon dispersion and enhances scattering rates. These findings not only elucidate the microscopic mechanisms governing phonon-strain coupling but also demonstrate the potential of inhomogeneous strain fields as a potent tool for designing dynamic solid-state thermal switches and active thermal management devices. Thermal conductivity ; Membrane ; Strontium titanate ; Phonon ; Perovskite (structure) ; Strain (injury) ; Barium titanate ; Coupling (piping) ; Scattering Thermal properties of materials ; Ferroelectric and Piezoelectric Materials ; Electronic and Structural Properties of Oxides
Authors: Septian Dwi Mulyana | Muh. Agus Syamsur Rijal | Retno Sari
Source: Science & Technology Indonesia (article, 2026-03-13)
Field: Materials Science — Materials Chemistry

Enhancing Chitosan-Carboxymethyl Chitosan Composite Film Properties by Silver Nanoparticles Grafting for Acne vulgaris Silver nanoparticles (AgNPs) have been widely used in developing antibacterial preparations. AgNPs are used in film preparation to enhance the film’s antibacterial properties. The combination of natural polymers is an effective strategy to enhance mechanical properties, prolong degradation time, preserve gas and vapor permeability, and maintain biocompatibility. This research aims to develop an AgNP-chitosan-carboxymethyl chitosan (CMChi) nanocomposite film that exhibits desirable physical properties and enhances antibacterial activity by incorporating AgNPs. Chitosan-CMChi composite films were prepared using the solvent casting method. Characterization and antibacterial tests using Propionibacterium acnes (P. acnes) were carried out for AgNO3 and AgNP-chitosan-CMChi nanocomposite films. The results showed that a 1 mM AgNO3 solution with 1% lime powder at pH 9 was the optimal formulation for AgNP formation, exhibiting an absorbance of 4.631 at 408.1 nm, a particle size of 68.4 nm, and antibacterial activity. To optimize the chitosan-CMChi composite film, a formula of 1.5% chitosan and 1.5% CMChi was selected, yielding a tensile strength value of 0.514 MPa. The AgNP solution was then added. In the AgNP-chitosan-CMChi nanocomposite film, it was observed that increasing the AgNP volume affected the mechanical strength of the film. The antibacterial activity of the AgNP-chitosan-CMChi nanocomposite film increased with the AgNP concentration. Combining AgNPs with the chitosan-CMChi polymer yields nanocomposite films with good physical properties and enhanced antibacterial activity against P. acnes compared with films without AgNPs. Silver nanoparticle ; Nanocomposite ; Chitosan ; Antibacterial activity ; Ultimate tensile strength ; Composite number ; Polymer ; Antibacterial agent Nanoparticles: synthesis and applications ; Nanocomposite Films for Food Packaging ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Kare Vidya Sagari | Kalapala Prasad
Source: Springer Link (Chiba Institute of Technology) (article, 2026-01-07)
Field: Materials Science — Polymers and Plastics

Effect of alkali treatment on the mechanical and interfacial properties of woven jute and kenaf fiber reinforced epoxy composites The natural fibers like jute and kenaf have been taken as sustainable reinforcement of polymer composites as they are low density, renewable and possess good specific strength. They, however, have minimal ability to bond to hydrophobic polymer matrices due to their hydrophilic character. This paper has used the woven jute and kenaf fibers as a subject to the alkali treatment by using sodium hydroxide (NaOH) solution to enhance interfacial bonding between fibers and a matrix in the epoxy-based composites. A hand lay-up procedure was used with compression molding to make composite. The mechanical properties, tensile, flexural and impact strength were checked according to the ASTM standards. The fracture surfaces were scanned using the Scanning Electron Microscopy (SEM) which was used to assess the fiber- matrix interfacial characteristics. The alkali-treated fiber composites were found to have immense enhancement on mechanical strength, as well as decreased void content, in comparison to the untreated samples. The data show that the alkali treatment is an effective method used to eliminate surface impurities, hemicellulose, and lignin, which increases the interfacial bonding and effectiveness of load transfer in woven natural fiber composites. Kenaf ; Sodium hydroxide ; Flexural strength ; Natural fiber ; Compression molding ; Fiber ; Scanning electron microscope ; Alkali metal ; Epoxy Natural Fiber Reinforced Composites ; Mechanical Behavior of Composites ; Fiber-reinforced polymer composites
Authors: Min Soo Han | Biao Jin
Source: The Innovation Geoscience (article, 2026-01-01)
Field: Chemistry — Spectroscopy

Discovery of new formula accurately determining organic compounds aqueous diffusion coefficients by symbolic regression &lt;p&gt;Aqueous diffusion coefficients of organic compounds are important parameters for many studies in geosciences and relevant applications, in particular, for modelling solute transport in groundwater. Accurately determining organic compounds aqueous diffusion coefficients still remains challenging due to lack of high-quality experimental data as well as reliable predictive tools. Based on symbolic regression incorporating theoretical constraints derived from the Stokes-Einstein hydrodynamics and Wilke-Chang theory, our study discovered a symbolic formula, which is mathematically linking the diffusion coefficients with water temperature, molecular weight, molecular volume and viscosity of water. The proposed formula achieved a preferential accuracy for predicting different organic compounds diffusion coefficients in water comparing with the currently available empirical equations. The complex interplay of molecular weight, molecular volume and water temperatures on aqueous diffusion coefficients of organic compounds is substantiated by causal inference and controlled test. The insights from this study are shedding light on better understanding of organic compounds diffusion in water.&lt;/p&gt; Diffusion ; Aqueous solution ; Viscosity ; Organic compound ; Molecular diffusion ; Volume (thermodynamics) ; Experimental data Diffusion Coefficients in Liquids ; Groundwater flow and contamination studies ; Adsorption, diffusion, and thermodynamic properties of materials
Authors: Xinyu Li | Daxiu Tang | Jiaxin Guo | X. H. Zhang | Sihan Liu | Yaojun Yu | Qianqian Cheng | Chengwei Gao | Xiaoning Guan | Pengfei Lu | Fei Zhuge | Ying Xie | Changgui Lin | Xiang Shen | Haohai Yu Haohai Yu | H. J. Zhang | Jiyang Wang
Source: Advanced Science (article, 2026-01-28)
Field: Materials Science — Materials Chemistry

From Design to Prototype: High‐Sensitivity Tri‐Mode Operation Photodetectors Based on 1T‐2H Hybrid MoS <sub>2</sub> With the rapid progression of photoelectrical technology, the development of multi-mode photodetectors is highly desirable for complex application scenarios. Here, we fabricate 1T-2H mixed-phase MoS<sub>2</sub> films via electrochemical intercalation technique, which intrinsically integrates a 2H-phase photosensitive network with a 1T-phase dispersed capacitance. By modulating the external bias and phase distribution, a family of photodetectors with tailored tri-mode operation was achieved among reconfigured photocapacitive (PCC), photovoltaic (PV), photoconductive (PC) modes. Breaking the conventional perception of capacitors as parasitic components in optoelectronic devices, our work harnessed the capacitive effect as an effective signal source, enabling self-powered operation and high-sensitivity detection. It exhibits efficient charging pulses and superior self-resetting characteristics with a response speed reaching 19.2 ms and an average charge-discharge efficiency of 87.6%. From device design to application prototype, our proof-of-concept demonstrations in non-contact sensing, flame monitoring, and image reconstruction highlight the positive potential in intelligent sensing technologies. This study not only provides a novel design paradigm for phase engineering in multi-functional photodetection, but also its successful implementations hold significant promising for advancing intelligent optoelectronics, such as optoelectronic chips and biosensing. Photodetector ; Capacitive sensing ; Photovoltaic system ; Photoconductivity ; Capacitor ; SIGNAL (programming language) ; Photodiode ; Photodetection 2D Materials and Applications ; Advanced Sensor and Energy Harvesting Materials ; Supercapacitor Materials and Fabrication
Authors: Gonzalo Díaz Mirón | Cesare Malosso | Solana Di Pino | Colin K. Egan | Diganta Dasgupta | Christopher J. Mundy | Ali Hassanali
Source: Nature Communications (article, 2026-03-10)
Field: Chemistry — Physical and Theoretical Chemistry

Simulating the Photochemical Birth of the Hydrated Electron in Liquid Water The photochemistry of UV-irradiated liquid water underlies many physical, chemical, and biological processes, with the formation of the hydrated electron as a central event. Despite extensive experimental and theoretical efforts, its microscopic origin remains incompletely understood. Using excited state molecular dynamics simulations of photoexcited liquid water, we resolve the sequence of chemical events leading to hydrated electron formation on the excited state. The excitation localizes on specific hydrogen-bond network defects, followed by two competing pathways. The first produces a hydrogen atom and undergoes ultrafast non-radiative decay to the ground state within 100 femtoseconds. The other proceeds via proton-coupled electron transfer, generating hydronium ions, hydroxyl radicals, and an excited state hydrated electron. This mechanism is driven by ultrafast coupled rotational and translational motions of water molecules, forming water-mediated ion-radical pairs that persist on picosecond timescales and influence visible emission. These results provide a unified framework for interpreting time-resolved spectroscopic observations and guide future experimental and theoretical investigations. Excited state ; Solvated electron ; Picosecond ; Electron ; Excitation ; Ground state ; Hydrogen atom ; Ultrashort pulse ; Atom (system on chip) Photochemistry and Electron Transfer Studies ; Spectroscopy and Quantum Chemical Studies ; Laser-Matter Interactions and Applications
Authors: Yuwen Xu | Liangjun Liu | Wenfei Wang | Minghua Jiang | Haibing Yang | Tingxin Chen | Kui Jia
Source: Micromachines (article, 2026-03-25)
Field: Materials Science — Materials Chemistry

Preparation and Properties Study of a Thermal Conductive Silicone Adhesive Applied in Advanced Packaging In 2.5D/3D stacked advanced packaging, thermal conductive silicone adhesives are widely employed to achieve structural bonding and efficient heat dissipation. In this study, one thermal conductive silicone adhesive was prepared using medium viscosity vinyl silicone oil, hydrogen-containing silicone oil, and micron-sized alumina powder as the primary components. The results demonstrated that the adhesive exhibited excellent thermal and mechanical performance. Specifically, its thermal decomposition temperature exceeded 400 °C, the thermal conductivity reached over 1.80 W·m−1·K−1, and the thermal resistance was below 12.0 °C·cm2·W−1. The shear strength exceeded 5.00 MPa. Furthermore, after exposure to an unbiased highly accelerated stress test for 384 h, 1000 thermal cycles, and thermal aging for 1000 h, the adhesive maintained stable thermal conductivity and mechanical properties. The thermal conductivity remained above 1.70 W·m−1·K−1, and the shear strength remained higher than 5.00 MPa. In addition, the tensile modulus was maintained below 100 MPa, and the coefficient of linear thermal expansion was less than 160 ppm·°C−1. Overall, the comprehensive performance of the adhesive satisfies the reliability requirements for advanced packaging substrates and heat dissipation lid assemblies. Thermal conductivity ; Silicone ; Adhesive ; Electrical conductor ; Silicone rubber ; Thermal resistance ; Thermal ; Ultimate tensile strength Thermal properties of materials ; 3D IC and TSV technologies ; Electronic Packaging and Soldering Technologies
Authors: Boyao Zhang | Xinli Li | Cheng Qian | Si-min Xue | Zheng Zhang | Si-Yi Liu | Guo Zhang | Guo-ping Peng | Ning Ding | Yupeng Zheng
Source: Research Square (preprint, 2026-04-01)
Field: Chemistry — Analytical Chemistry

Rapid evaluation of the comprehensive quality of Paeonol/Cyclodextrin supramolecular complexes using CASSA based on near-infrared spectroscopy combined with artificial intelligence algorithm Supramolecular chemistry ; Partial least squares regression ; Support vector machine ; Stability (learning theory) ; Quality (philosophy) ; Calibration ; Reliability (semiconductor) ; Spectroscopy Spectroscopy and Chemometric Analyses ; Traditional Chinese Medicine Analysis ; Computational Drug Discovery Methods
Authors: Ali İhsan Çelik | Ufuk Tunç | Ali Durmuş | Ercan Karaköse | Fatih Özkan Alkurt | Muharrem Karaaslan
Source: Research Square (preprint, 2026-01-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electromagnetic Shielding Performance and Mechanical Properties of Vermiculite-Based Lightweight Geopolymer Mortars Vermiculite ; Electromagnetic shielding ; Electromagnetic radiation ; Flexural strength ; Attenuation ; Compressive strength ; Microwave ; Taguchi methods ; Porosity Electromagnetic wave absorption materials ; Natural Fiber Reinforced Composites ; Radiation Shielding Materials Analysis
Authors: Kare Vidya Sagari | Kalapala Prasad
Source: EPJ Web of Conferences (article, 2026-01-01)
Field: Materials Science — Polymers and Plastics

Effect of alkali treatment on the mechanical and interfacial properties of woven jute and kenaf fiber reinforced epoxy composites The natural fibers like jute and kenaf have been taken as sustainable reinforcement of polymer composites as they are low density, renewable and possess good specific strength. They, however, have minimal ability to bond to hydrophobic polymer matrices due to their hydrophilic character. This paper has used the woven jute and kenaf fibers as a subject to the alkali treatment by using sodium hydroxide (NaOH) solution to enhance interfacial bonding between fibers and a matrix in the epoxy-based composites. A hand lay-up procedure was used with compression molding to make composite. The mechanical properties, tensile, flexural and impact strength were checked according to the ASTM standards. The fracture surfaces were scanned using the Scanning Electron Microscopy (SEM) which was used to assess the fiber- matrix interfacial characteristics. The alkali-treated fiber composites were found to have immense enhancement on mechanical strength, as well as decreased void content, in comparison to the untreated samples. The data show that the alkali treatment is an effective method used to eliminate surface impurities, hemicellulose, and lignin, which increases the interfacial bonding and effectiveness of load transfer in woven natural fiber composites. Kenaf ; Sodium hydroxide ; Compression molding ; Flexural strength ; Natural fiber ; Fiber ; Alkali metal ; Scanning electron microscope ; Epoxy Natural Fiber Reinforced Composites ; Mechanical Behavior of Composites ; Synthesis of Tetrazole Derivatives
Authors: Xinyue Xu | Dong Ding | Xinyu Ding | Shaoyang Han | Erkin Zakhidov | Feng Li | Mingliang Sun
Source: Nature Communications (article, 2026-03-17)
Field: Materials Science — Materials Chemistry

Isomer design unlocks rainbow phosphorescence Achieving predictable color-tunable organic room-temperature phosphorescence (RTP) remains challenging due to limited understanding of triplet-state regulation in heteroaromatic systems. Carbazole and benzindole isomers provide an ideal platform to clarify how nitrogen positional isomerism governs triplet exciton behavior and emission energetics. Here, we establish a unified comparative framework to systematically investigate carbazole together with Bd[f], Bd[e], and Bd[g]. Nitrogen-site modulation within the fused tricyclic skeleton generates distinct red, yellow, green, and blue phosphorescence, while mechanochemical solvent-free synthesis enables scalable preparation of previously inaccessible benzindole isomers. Photophysical measurements combined with DFT/TD-DFT calculations, single-crystal analysis, and interaction region indicator theory reveal that positional isomerism controls exciton localization, triplet stabilization, and nonradiative decay independent of the host matrix. Here, we show that isomer-regulated triplet dynamics enable full-spectrum RTP, ultralong lifetimes up to 4.23 s, TSFRET behavior, and matrix-universal multifunctionality, establishing a general molecular design principle for rainbow-like organic phosphorescent materials. Phosphorescence ; Carbazole ; Exciton ; Density functional theory ; Molecule ; Structural isomer Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Luminescence Properties of Advanced Materials
Authors: G. Sansone | Lorenzo A. Mariano | Stefano Carretta | P. Santini | Alessandro Lunghi
Source: ArXiv.org (article, 2026-03-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Raman relaxation in Yb(III) molecular qubits: non-trivial correlations between spin-phonon coupling and molecular structure The coordination complexes of Yb(III) exhibit some of the longest spin coherence times among 4f compounds, making them a promising platform for molecular quantum technologies. While spin-phonon relaxation remains a limiting factor for coherence times even at low temperature, its control through chemical design has the potential to push these spin qubits prototypes beyond current limits. With the aim of providing insights on how to chemically control spin-phonon relaxation, we here present a full ab initio study of spin-phonon dynamics for three Yb(III) molecules exhibiting minimal chemical differences, yet quantitatively different spin relaxation times. Results show that low-temperature relaxation is governed by Raman processes triggered by a small group of largely delocalized low-energy phonons. The analysis of these contributions highlights that the modulation of spin-phonon coupling by molecular structure modifications beyond the first coordination shell are highly non-trivial in nature and hard to rationalize in simple chemical terms. These findings call for a conceptual step change from the attempt to use simple magneto-structural correlations to interpret the effect of molecular structural modifications on spin-phonon relaxation, and present predictive first-principles frameworks as a potential driving force of future chemical design strategies Delocalized electron ; Coherence (philosophical gambling strategy) ; Relaxation (psychology) ; Raman spectroscopy ; Coupling (piping) ; Molecule ; Ab initio ; Molecular dynamics Magnetism in coordination complexes ; Organic and Molecular Conductors Research ; Synthesis and Properties of Aromatic Compounds
Authors: Emma Pajak | David Walz | Olga Walz | Laura M. Helleckes | Klaus Hellgardt | Antonio Del Rio Chanona
Source: Green Chemistry (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

CarAT: carbon atom tracing across industrial chemical value chains <i>via</i> chemistry language models CarAT is a molecular-level framework for tracing carbon through industrial value chains, enabling biogenic carbon accounting to support crade-to-grave assessments, inform decarbon. Tracing ; Carbon fibers ; Carbon atom ; Value (mathematics) ; Atom (system on chip) ; Carbon chain ; Carbon flux Machine Learning in Materials Science ; CO2 Reduction Techniques and Catalysts ; Computational Drug Discovery Methods
Authors: Aditi Seshadri | L. D. Hess | Shuwen Yue
Source: Digital Discovery (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Exploring the deviation from Nernst–Einstein conductivity in ionic liquids using machine learning Correcting the Nernst–Einstein equation using sigma profile-based machine learning models is an accurate, interpretable approach to estimate ionic liquid conductivities. Ionic liquid ; Conductivity ; SAFER ; Ionic conductivity ; Electrolyte ; Work (physics) Machine Learning in Materials Science ; Advanced Battery Materials and Technologies ; Thermal Expansion and Ionic Conductivity