jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Giuseppe Colella | Allan D. Mackie | James P. Larentzos | Fernando Bresme | Josep Bonet Avalos
Source: ArXiv.org (article, 2026-03-11)
Field: Materials Science — Materials Chemistry

Statistical Mechanics of Density- and Temperature-Dependent Potentials: Application to Condensed Phases within GenDPDE Coarse-grain Lagrangian methods, such as Dissipative Particle Dynamics ( Hoogerbrugge et al., EPL, 1992), are suitable for describing mesoscopic fluid systems that include thermal fluctuations. However, the realistic simulation of liquids using these methods represents a longstanding problem. In this work, we develop a local thermodynamic (LTh) model for the description of condensed phases within the framework of the Generalized Dissipative Particle Dynamics with Energy Conservation (GenDPDE) method (Bonet Avalos et al., PCCP 2019). Such a model is appropriate for the analysis of liquids, due to the explicit account of the thermal expansion coefficient and isothermal compressibility at the mesoscale. We demonstrate the accuracy of the LTh model by examining the thermodynamic properties of argon at both liquid and supercritical conditions, through equilibrium simulations performed around two key reference states (125.7 K, 85.31 MPa, 1419.7 kg/m3 for liquid Ar, and 418.8 K, 85.31 MPa, 695.99 kg/m3 for supercritical Ar). Remarkably, we show that the model is also valid over a range of thermodynamic conditions near the reference states, allowing a correct description of the physics of systems with spatial variations in density and temperature. We further derive analytical expressions for the macroscopic pressure and energy equations of state based on the model parameters, discussing their validity and limitations. We demonstrate that, even at the mean-field level, accurately capturing local particle arrangements is essential for predicting macroscopic thermodynamic properties from mesoscopic data. We also assess the applicability of the HNC approximation in predicting the radial distribution function of the GenDPDE system, exploring its strengths and limitations. With the LTh model, GenDPDE offers a dependable and versatile tool for analysing condensed phases through coarse-grain techniques. Mesoscopic physics ; Supercritical fluid ; Statistical mechanics ; Compressibility ; Thermodynamic system ; Thermodynamic state ; Dissipative system ; Distribution function ; Thermodynamic process ; Monte Carlo method Block Copolymer Self-Assembly ; Phase Equilibria and Thermodynamics ; Material Dynamics and Properties
Authors: Wei Huang | Wuming Fan | Xinyan Fan | Yonggui Wang | Wenkai Zhao | Liang Li | Zefang Xiao | Yanjun Xie
Source: Advanced Materials Interfaces (article, 2026-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Enhanced Water Harvesting on Directionally Patterned Slippery Undecylenic‐Modified Cellulose Nanoparticle Surfaces ABSTRACT Efficient fog harvesting strategies have attracted increasing attention for addressing global water scarcity. In this study, a bio‐inspired slippery surface was engineered by combining hydrophilic–hydrophobic patterning and lubricant infusion based on hydrophobic undecylenic‐modified microcrystalline cellulose (UMCC) nanoparticles. The UMCC nanoparticles were synthesized using a dialysis–spraying process, followed by UV‐assisted patterning of the hydrophilic domains and infusion with a perfluoropolyether lubricant to create a stable, directionally modified slippery interface. The pristine nanoparticle surface exhibited strong adhesion and high contact‐angle hysteresis, which severely hindered droplet removal. However, after lubricant infusion, the contact angle hysteresis was dramatically reduced, enabling rapid droplet mobility, similar to that of Nepenthes pitcher plants. The resulting surface exhibited excellent chemical and environmental stabilities over a wide pH range. Notably, the moderately hydrophilic amino‐patterned surface enhanced droplet nucleation, coalescence, and directional removal, achieving an exceptional fog‐harvesting rate of 532.8 ± 85.1 mg/(h·cm 2 ), surpassing the performance of all unmodified controls. This study established a simple and sustainable platform for next‐generation bio‐inspired fog‐harvesting and water‐management technologies. Lubricant ; Contact angle ; Nanoparticle ; Cellulose ; Microcrystalline cellulose ; Adhesion ; Hysteresis Surface Modification and Superhydrophobicity ; Advanced Cellulose Research Studies ; Solar-Powered Water Purification Methods
Authors: Yalin Zheng | Lukman Kasim | Yunshuang Luo | Peng Yan | Aikelaimu Aihemaiti | Jiwei Shen | Abdukader Abdukayum
Source: Advanced Optical Materials (article, 2026-02-17)
Field: Materials Science — Materials Chemistry

NIR‐II Afterglow from NIR‐Excitable Nanocomposites for Deep‐Tissue Bioimaging ABSTRACT Persistent luminescent nanoparticles (PLNPs) have emerged as promising agents for in vivo bioimaging, offering advantages, among them excitation‐free imaging and high signal‐to‐noise ratio (SNR). However, conventional PLNPs are restricted by excitation‐emission wavelengths within the ultraviolet (UV), visible (300–650 nm), and near‐infrared I (NIR‐I, 650–900 nm) regions. This inherent limitation restricts tissue penetration depth, reduces imaging resolution, and poses phototoxicity risks from repeated excitation. Herein, we propose a covalently coupled nanocomposites (PLNPs/UCNPs) consisting of ZnGa 2 O 4 :Ni 2+ PLNPs with NaErF 4 :Yb 3+ ,Mn 2+ upconversion nanoparticles (UCNPs). Following 980 nm laser irradiation, two distinct optical phenomena are observed in this nanocomposite: prolonged NIR‐IIa (1290 nm) persistent luminescence and enhanced NIR‐IIb (1532 nm) down‐conversion luminescence. The NIR‐IIa afterglow is attributed to efficient energy transfer, whereby the red emission (668 nm) of upconverted UCNPs aligns with the 650 nm excitation peak of PLNPs, facilitating efficient Förster resonance energy transfer (FRET), while direct absorption of 980 nm photons by PLNPs further augments the NIR‐IIa afterglow. This design successfully circumvents the limitations imposed by bio‐optical windows. NIR excitation has been demonstrated to be a viable replacement for UV/visible sources for PLNPs, with dual NIR‐II emissions at 1290 and 1532 nm showing considerable promise in terms of their ability to synergistically integrate excitation‐free imaging, deep tissue penetration, and high SNR. Afterglow ; Luminescence ; Persistent luminescence ; Photon upconversion ; Nanoparticle ; Laser ; Energy transfer ; Excitation ; Nanocomposite Luminescence Properties of Advanced Materials ; Nanoplatforms for cancer theranostics ; Luminescence and Fluorescent Materials
Authors: Johanna Garavito | Sofia Rueda Castellanos | Clara P. Peña‐Venegas | Diego A. Castellanos
Source: Preprints.org (preprint, 2026-01-19)
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). Films with only beeswax (4 % w/w) and plantain leaves powder (2.5 % w/w) had tensile strength = 5.53 MPa and WVTR = 716.8 g m-2 d-1, with higher moisture adsorption compared to the samples 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 such as food commercialization. Starch ; Extrusion ; Moisture ; Plasticizer ; Ultimate tensile strength ; Low-density polyethylene ; Thermoplastic ; Water content ; Polyethylene ; Food packaging Nanocomposite Films for Food Packaging ; Advanced Cellulose Research Studies ; Natural Fiber Reinforced Composites
Authors: Athul Krishna | Timur Biktagirov | Daniel Leitner | Ayla Kruse | Hamada Rezk | Fridolin Hennhöfer | Jannik Löseke | Michał Nowakowski | Lorena Fritsch | Jakob Steube | Anke Schoch | Hossam Elgabarty | Olga S. Bokareva | Adam Neuba | Hans Egold | Roland Schoch | K.L. Franzke | U. Gerstmann | Stephan Hohloch | Oliver Kühn | Stefan Lochbrunner | Biprajith Sarkar | Felix Richard Fischer | Wolf Gero Schmidt | Matthias Bauer
Source: ChemRxiv (article, 2026-01-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Photogeneration of Cobalt-Stabilized Aminium Radical Transition metal-stabilized radical systems have been of interest in the field of redox chemistry. However, ligand-centered radicals still remain difficult to access and control photochemically in first-row transition-metal complexes. Here we report a cobalt complex based on a dimethylamino-functionalized ImP (bis(imidazolylidene)phenyl) ligand scaffold that undergoes a clean and reversible photooxidation to generate a [Co(ImPNMe2)]2+ featuring a ligand centered aminium radical upon exposure to mild UV irradiation or chemical oxidation. The unpaired electron of the aminium nitrogen is delocalized along the phenyl-Co-phenyl axis, enabling direct characterization by NMR spectroscopy in addition to UV-Vis, SEC-UV-Vis, XAS and EPR spectroscopy. Formation of the radical is accompanied by the emergence of two intense absorption bands, allowing convenient spectroscopic monitoring of the photo-redox process. Together, these results establish a rare example of a light-induced ligand-centered radical in a cobalt complex and highlight its potential for photo-induced reactivity. Delocalized electron ; Electron paramagnetic resonance ; Radical ; Unpaired electron ; Cobalt ; Ligand (biochemistry) ; Absorption spectroscopy ; Redox Magnetism in coordination complexes ; Organometallic Complex Synthesis and Catalysis ; Radical Photochemical Reactions
Authors: Ramesh Vishwakarma | Ashmad Kumar Nayak | Reetik Chib | Aditya Prasun | Tarun Kumar Sahu | Tridib K. Sarma
Source: ChemRxiv (article, 2026-03-30)
Field: Materials Science — Biomaterials

Coacervates of Single Amino acid Derivative act as Micro-reactors en route their Supramolecular Assembly into Nanotubes Peptides and proteins often assemble into one-dimensional supramolecular architectures responsible for cellular activities (e.g., actin and tubulin filaments) as well as pathological processes such as amyloid fibrillation. In many systems, such aggregation proceeds through liquid–liquid phase separation (LLPS), where the metastable coacervates act as dynamic microreactors for nucleation and growth of one-dimensional supramolecular polymers. However, how reaction conditions regulate the mechanism and kinetics of such assemblies remains unclear. Herein, we report a minimalist single-component system in which a pyreneappended arginine derivative, L-ArgPy, combine zwitterionic character with aggregationinduced emission (AIE), enabling fluorescence monitoring of its assembly. Under chargeneutral conditions, L-ArgPy self-assembles to form coacervate droplets that mediate supramolecular polymerization into tubular structures, whereas slight deviations from physiological conditions bypass the coacervate state and lead directly to one-dimensional growth. Mechanistic studies and controlled experiments reveal that cation–π interactions are responsible for the coacervate stabilization, anion–water interactions promote droplet coalescence, and π–π interactions drive polymerization via a liquid-to-solid transition. The coalescence of the membraneless coacervates is a critical step for the nucleation and growth of supramolecular polymers, as surface passivation of the coacervates inhibit the liquid to solid transition. Notably, L-ArgPy coacervates exhibit biosensing capability and antibacterial activity against both Gram-positive and Gram-negative bacteria, highlighting their potential as programmable supramolecular biomaterials. Coacervate ; Supramolecular chemistry ; Polymerization ; Nucleation ; Biosensor ; Supramolecular polymers ; Cooperativity ; Fluorescence Supramolecular Self-Assembly in Materials ; Metal-Organic Frameworks: Synthesis and Applications ; Pickering emulsions and particle stabilization
Authors: Azizon KAESAMAN | Anuwat Worlee | Charoen NAKASON
Source: Journal of Metals Materials and Minerals (article, 2026-02-23)
Field: Materials Science — Polymers and Plastics

Strategic optimization of plasticizers, fillers, and blend ratios for enhanced performance of dynamically cured epoxidized natural rubber (ENR)/polypropylene (PP) thermoplastic vulcanizates This study introduces an innovative methodology for optimizing oil, plasticizer, filler, and blend proportions in epoxidized natural rubber with 20 mol% epoxide (ENR-20) and polypropylene (PP) thermoplastic vulcanizates (TPVs), aiming to achieve superior rheological, mechanical, morphological, and thermal performance. By leveraging paraffinic oil, epoxidized soybean oil, and phthalate-based plasticizers, the research investigates their influence on tensile strength, elasticity, and processability. Among the oils and plasticizers evaluated, paraffinic oil demonstrated the most effective plasticizing performance, offering superior flexibility and elasticity. Various paraffinic oil loadings (15 phr, 25 phr, 30 phr, 35 phr, 40 phr, 45 phr, 50 phr, and 75 phr) were investigated in the 60/40 ENR-20/PP blend, with 30 phr identified as the optimum level. This formulation yielded the highest elongation at break (~410%) and a reduced tension set of less than 50%. The study also evaluates the role of carbon black and silica fillers, investigated at loadings of 10 phr, 20 phr, 30 phr, 40 phr, and 50 phr in the 60/40 ENR-20/PP blend, focusing on their reinforcement effects and contributions to thermal stability. Carbon black at 30 phr exhibited effective reinforcement, yielding tensile strength values above 7.0 MPa and elongation at break of up to 380%. Variations in ENR-20/PP blend ratios (40/60, 50/50, 60/40) demonstrate a clear pathway for optimizing phase morphology and mechanical performance. Advanced techniques such as differential scanning calorimetry (DSC) and scanning electron microscopy (SEM) reveal critical correlations between crystallinity, glass transition behavior, and morphological features with processing parameters. These results underscore the strategic importance of tailored additive selection and precise blending methodologies, offering a roadmap to advance TPV materials for industrial applications that demand durability, flexibility, and cost-effectiveness. Natural rubber ; Differential scanning calorimetry ; Ultimate tensile strength ; Carbon black ; Epoxidized soybean oil ; Polypropylene ; Thermoplastic ; Elongation ; Thermoplastic elastomer Polymer Nanocomposites and Properties ; Polymer Science and PVC ; Polymer composites and self-healing
Authors: Abinaya Nallathambi | Enrica Chiesa | Mariella Rosalia | Giovanna Bruni | A. Tamborini | Sergio Crotti | Ida Genta
Source: Pharmaceutical Research (article, 2026-03-16)
Field: Materials Science — Biomaterials

Advancing Sterilization of Medical Implant Polymers: Novel Low-Temperature Deep-vacuum Vaporized H2O2 Technology Surpasses Current Methods Deep vacuum VH₂O₂ sterilization at room temperature is feasible, with vacuum level critical for maintaining scaffold integrity. LV sterilization effectively preserves morphology in PLC and TPU, while HV is also reliable for less sensitive polymers. Chemical and molecular properties remain unaffected, supporting VH₂O₂ sterilization as a gentle and effective promising method for implantable textile-based biomaterials. Sterilization (economics) ; Thermoplastic polyurethane ; Biocompatibility ; PLGA ; Fourier transform infrared spectroscopy ; Contact angle ; Dispersity ; Scanning electron microscope ; Polyurethane Electrospun Nanofibers in Biomedical Applications ; biodegradable polymer synthesis and properties ; Hemostasis and retained surgical items
Authors: Salar A. Mawlood | Hawkar Taha | Abbas Rostam
Source: Kirkuk journal of science (article, 2026-03-05)
Field: Materials Science — Materials Chemistry

Size-dependent Energy gap in Some Semiconductor Nanomaterials This research discusses how the variation in band gap with the change of particle size nano level for CdS, GaAs, InN, and InP has been measured theoretically from a model based on energy differences between nanoparticles and their corresponding bulks. This study clearly reveals that band gap energy is not a particular value but rather it varies strongly with the size of particles. That is to say, what has become increasingly clear from this theoretical study is an increase in the band gap energy for smaller particles of CdS, GaAs, InN, and InP. This phenomena is related to the synthesis of semiconductor nanomaterials. Predictions from this model have worked fairly well in earlier experiments offering significant encouragement regarding its validity. Band gap ; Semiconductor ; Nanomaterials ; Energy (signal processing) ; Wide-bandgap semiconductor ; Semiconductor materials Quantum Dots Synthesis And Properties ; Chemical and Physical Properties of Materials ; Nanotechnology research and applications
Authors: Eduard Llorens Balada | Eugen Stamate
Source: Advanced Materials Interfaces (article, 2026-01-19)
Field: Materials Science — Polymers and Plastics

Influence of Metal Oxide Interface Layers on the Thermochromic Properties of VO <sub>2</sub> Thin Films Deposited by Magnetron Sputtering ABSTRACT VO 2 exhibits thermochromic properties with a metal‐to‐insulator transition occurring at 68°C. VO 2 thin films were deposited by RF magnetron sputtering on Al‐doped ZnO coated fused silica with Al 2 O 3 , TiO 2 , and WO 3 as interface layers with the aim of controlling the transition temperature. Annealing under nitrogen atmosphere was employed to promote diffusion or doping from the interface layer into the VO 2 films. The results show that matching between crystalline structures and high oxygen flows during deposition resulted in a higher degree of doping or diffusion of the interface layer into the VO 2 . Consequently, oxygen flow rate tuning during the VO 2 deposition on top of a WO 3 interface layer, followed by annealing enabled a decrease of the metal‐to‐insulator temperature from 68°C to 55°C. Sputter deposition ; Annealing (glass) ; Thin film ; Doping ; Thermochromism ; Sputtering ; Oxide ; Oxygen Transition Metal Oxide Nanomaterials ; ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors
Authors: Qi Yu | Daming Zheng | Yanan Xue | Zhengqian Zhang | Zhanyu Cao | Heng Dai
Source: Research Square (preprint, 2026-02-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis of three-dimensional graphene@nickel nanocrystals with high efficient microwave absorption Reflection loss ; Graphene ; Microwave ; Calcination ; Nanoparticle ; Composite number ; Nickel ; Absorption (acoustics) ; Nanocrystal Electromagnetic wave absorption materials ; Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies
Authors: Jongyoung Choi | Yurie Jang | Weon Ho Shin | Jong Ho Won
Source: Frontiers in Materials (article, 2026-04-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fungal-derived functional carbons for secondary batteries: from biomass architectures to electrochemical performance The growing demand for sustainable energy storage has intensified research into biomass-derived carbon materials. Fungal biomaterials provide a versatile carbon source owing to their hierarchical architectures and chitin-rich compositions. This review evaluates fungal sources based on their structural dimensionality, specifically 1D mycelia, 3D sporocarps, and 0D spores. The influence of these specific morphologies on electrochemical performance across battery components is elucidated in this work. Specifically, 1D mycelial structures form interconnected frameworks ideal for conductive anodes and separators. In contrast, 3D sporocarps provide structural integrity and porosity for robust electrodes, while 0D spores serve as templates for ion flux regulation. This approach reframes fungal materials as dimension-governed templates for designing functional carbon materials, establishing a systematic pathway from intrinsic morphology to device-relevant electrochemical performance. Electrochemistry ; Carbon fibers ; Anode ; Porosity ; Electrochemical energy storage ; Template ; Biomass (ecology) ; Energy storage Supercapacitor Materials and Fabrication ; Microbial Fuel Cells and Bioremediation ; CO2 Reduction Techniques and Catalysts
Authors: Joseph Ngugi Kahiu | J. Lee
Source: npj Computational Materials (article, 2026-02-09)
Field: Materials Science — Materials Chemistry

Debye-Callaway model simulator: an interactive slider-based program for fitting theoretical and experimental lattice thermal conductivity Reducing lattice thermal conductivity (κlatt) is essential for advancing thermoelectric materials. Achieving this requires deeper insight into how microstructural defects influence phonon scattering and the ability to model these interactions effectively via the Debye–Callaway model. However, the mathematical complexity of its nonlinear integral form has historically limited its use to specialists with advanced coding skills. In this study, we present a comprehensive review of the Debye–Callaway model, emphasizing the physical parameters governing nine key phonon scattering mechanisms. Building on this, we introduce a novel, standalone simulation program with an intuitive, slider-based graphical interface that enables real-time visualization of how variations in microstructural parameters affect κlatt. The tool features editable inputs for experimental datasets, temperature ranges, and material-specific parameters, with instant graphical feedback. Through three case studies, we demonstrate its capabilities in deconvoluting defect contributions, identifying modelling errors, and predicting defect impacts, providing a significant advance in phonon transport analysis. Thermal conductivity ; Phonon ; Scattering ; Nonlinear system ; Lattice (music) ; Coding (social sciences) ; Visualization ; Graphical user interface Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Machine Learning in Materials Science