jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xinlei Ji | Keyi Zhou | My Ha Tran | Xi Chen | Ning Yan
Source: Chemical Science (article, 2026-01-01)
Field: Materials Science — Polymers and Plastics

Converting natural biopolymers to sustainable bioplastics <i>via</i> structure engineering Sustainable bioplastics have attracted considerable attention as alternatives to conventional petroleum-based plastics in response to growing concerns about resource depletion and environmental pollution. Natural biopolymers, such as starch, cellulose, and chitin/chitosan, are emerging as promising candidates for bioplastic production due to their widespread availability and biodegradability. This review conducts a comprehensive examination of recent advances in polymer-level structural engineering of natural biopolymers into bioplastics, with a focus on strategies that introduce intermolecular interactions, including permanent covalent bonds, dynamic covalent linkages, and noncovalent interactions, to reconstruct intrinsic hydrogen-bonded networks. This reconstruction provides the basis for converting natural biopolymers into bioplastics with permanent covalent, dynamic covalent, and physically crosslinked architectures, and the ways in which these architectures affect material properties, processability, and overall performance are systematically assessed. Additionally, the review discusses the direct utilization of raw lignocellulosic biomass as a potential approach to enhance the cost-effectiveness and scalability of bioplastic production. Finally, the challenges in developing high-performance bioplastics are examined, along with future perspectives for advancing bioplastics in alignment with circular economy principles and carbon neutrality objectives. Bioplastic ; Sustainability ; Strengths and weaknesses ; Natural (archaeology) ; Natural polymers Natural Fiber Reinforced Composites ; Plant and Biological Electrophysiology Studies ; Nanocomposite Films for Food Packaging
Authors: Ola M. Mohyeldien | Noha H. El-Amary | Ashraf Al Bardawil
Source: Scientific Reports (article, 2026-01-27)
Field: Materials Science — Materials Chemistry

Sustainable design of organic solar cells utilized machine and deep learning In this work, an Organic Solar Cell (OSC) with a structure of ITO/PEDOT: PSS/PBDB-T: IT-M/PFN-Br/Al is extensively simulated and optimized. The impact of layer thicknesses and materials on device performance is simulated using a one-dimensional solar cell simulator (SCAPS-1D). The simulation model is first validated using experimental data, and it shows a high degree of alignment. Among the various Electron Transport Layers (ETLs) that are investigated, PFN-Br has the highest Power Conversion Efficiency (PCE) of 12.04%. The PFN-Br thickness is shown to be most effective at 5 nm. A simulated PCE of 19.50% results from the active layer reaching its optimum efficiency at 300 nm. PEDOT: PSS is the most effective Hole Transport Layer (HTL) with reliable performance at thicknesses ranging from 30 to 100 nm. Due to optical interference, the short-circuit current density ([Formula: see text]) slightly increases. Additionally, based on structural parameters, PCE and open-circuit voltage ([Formula: see text]) are predicted by using Artificial Intelligence (AI) models, including Convolutional Neural Networks (CNN) and Support Vector Regression (SVR). CNN achieves the highest prediction accuracy in modelling PCE, demonstrating its ability to model nonuniform photovoltaic behavior. This combined approach using both detailed simulations and AI‑based prediction doesn't just make organic solar cells more efficient. It also supports the larger goal of making clean energy more accessible and sustainable. By fine‑tuning device designs, cutting down material waste, and simplifying fabrication, this work can help move the world closer to achieving key Sustainable Development Goals (SDG 7, 9, 12, and 13). In this way, advances in solar technology can play a meaningful role in addressing climate and energy challenges. Organic solar cell ; Photovoltaic system ; Deep learning ; Energy conversion efficiency ; Convolutional neural network ; Layer (electronics) ; Solar cell ; Solar energy ; Voltage Machine Learning in Materials Science ; Organic Electronics and Photovoltaics ; Nanowire Synthesis and Applications
Authors: Mokhles K. Azer | Ahmed M. Abdel-Rahman | Jason B. Price | Ahmed E. Abdel Gawad | Mohamed Y. Hanfi
Source: Scientific Reports (article, 2026-01-17)
Field: Materials Science — Materials Chemistry

Physico-mechanical characterization and gamma radiation shielding capability of granodiorite from Suwayqat El-Arsha, Egypt; implications for construction and natural radiation shielding The purpose of this study is to analyze the physico-mechanical characteristics of the Suwayqat El-Arsha area Granodiorite in the Eastern Desert of Egypt as a viable construction material and an effective natural radiation shield. The granodiorite was examined using twelve petrographic microscope thin-sections and twelve samples were analyzed via X-ray Fluorescence (XRF) for their chemical compositions. Both the physico-mechanical characteristics (density, water absorption, compressive strength, abrasion resistance, and flexural strength) were tested according to standard international test methods, ASTM. The gamma radiation shielding properties were evaluated over the energy range of 0.015-15 MeV using the Phy-X/PSD software program, which was based on the chemical composition and density values obtained from the XRF analysis. The analysis of these materials showed that they are mostly composed of silicon dioxide (SiO2 = 68.2–71.7 wt%), and their densities range from 2.61 to 2.73 g/cm3 with water absorption levels lower than 51%. The mechanical characteristics of these materials have been demonstrated through their mechanical properties such as compressive strength between 953 and 1146 kg/cm2, flexural strength between 15.2 and 27.5 MPa, abrasion resistance of 13.5–16.5 mm. As for attenuation coefficients; a decrease in linear attenuation could be seen from the beginning of 20.51 cm− 1 at 0.015 MeV until reaching 0.055 cm− 1 for 15 MeV. Subsequently, there has been an increase in half-value thickness from 0.034 cm to 12.4 cm. The effectiveness of these rocks in radiation protection was determined to be 100% at ≤ 0.03 MeV and ∼20% at 15 MeV. The Gd32 sample has the greatest density, mechanical properties, and shielding ability of all tested samples. The Suwayqat El-Arsha granodiorite has overall excellent structural durability and effective gamma-ray attenuation, making it an excellent alternative to traditional construction materials and radiation shielding materials, both because it is environmentally friendly and low-cost material. Attenuation ; Flexural strength ; Abrasion (mechanical) ; Electromagnetic shielding ; Radiation ; Compressive strength ; Characterization (materials science) ; Petrography Radiation Shielding Materials Analysis ; Radioactivity and Radon Measurements ; Graphite, nuclear technology, radiation studies
Authors: Martin Srnec | Daniel Bím | Mauricio Maldonado‐Domínguez | Zuzanna Wojdyla | Radek Fučík
Source: Accounts of Chemical Research (article, 2026-02-17)
Field: Chemistry — Inorganic Chemistry

Thermodynamic Principles Behind Mechanisms and Reactivities: Hydrogen Atom Abstraction and Related Radical Reactions ConspectusHydrogen atom abstraction (HAA) is one of the most pervasive radical reactions in biology and chemistry. It is central to enzymatic catalysis, respiration, and photosynthesis, and underpins modern synthetic strategies like selective C-H functionalization. Despite its ubiquity, predicting HAA reactivity and selectivity remains notoriously difficult: comparably strong X-H bonds (with X = C, O, N, ...) within the same molecule often display starkly contrasting reactivities that well-known linear free-energy relationships (LFERs) often fail to capture.In this Account, we describe how <i>off-diagonal</i> thermodynamics complements Hammond's view of transition states as early or late as a consequence of their <i>diagonal</i> thermodynamic driving force (Δ<i>G</i><sub>0</sub>). It does so by gauging the effect of proton-transfer (PT) and electron-transfer (ET) states in the <i>character</i> of a concerted HAA reaction, that is, whether the charge distribution in transition state resembles more PT or ET instead of neutral HAA. Two key descriptors are presented, asynchronicity (η) and frustration (σ), which account for the effect of PT/ET states on HAA kinetics and, together with Δ<i>G</i><sub>0</sub>, they formulate a three-component thermodynamic framework. Herein, we summarize and provide a unifying view of how this framework can be utilized to provide insight and quantification of reaction outcomes, e.g., through prediction of relative barriers and selectivity, tunneling contributions, polarity effects, and even judgement of the bias in post-HAA selectivity. Extending the concept of off-diagonal thermodynamics uncovers how H atom abstraction connects to broader radical-transfer chemistries, ultimately leading to the discovery of a newly described mechanism: hydride-coupled electron transfer (HCET). By integrating thermodynamic cycles, Marcus theory, and computational analyses, we propose that off-diagonal thermodynamics provide not only a unifying language in HAA and related radical chemistry, connecting quantum chemistry and experimental measurements, but also a practical predictive tool for chemists. Looking ahead, we outline how this framework can guide experimental design, bridge the gap between adiabatic and nonadiabatic regimes, and expand beyond HAA to an extended theory of radical reactivity. Abstraction ; Non-equilibrium thermodynamics ; Hydrogen atom abstraction ; Molecule ; Transition state ; Polarity (international relations) ; Atom (system on chip) ; Reaction coordinate Metal-Catalyzed Oxygenation Mechanisms ; Radical Photochemical Reactions ; Metalloenzymes and iron-sulfur proteins
Authors: Xiaofei Zhuang | Shanshan Gao | Yueqin Tao | Mujie Yuan | Zhiwu Han | Ying Wang
Source: Frontiers in Bioengineering and Biotechnology (article, 2026-02-06)
Field: Materials Science — Materials Chemistry

pH-responsive nanozymes: multifunctional platforms for biomedical catalysis toward clinical translation As an emerging class of smart nanomaterials, pH-responsive nanozymes are capable of realizing dynamic regulation of catalytic activity according to microenvironmental acidity and alkalinity. The material system encompasses noble metals, metal oxides, metal sulfides, carbon-based nanozymes, and metal-organic frameworks. Through engineering strategies such as surface ligand modification, heterogeneous atom doping and core-shell structure design, these nanozymes can achieve precise response to complex biological microenvironments, and show unique catalytic properties in the lesion site with specific pH. In recent years, pH-responsive nanozymes have been applied in various biomedical fields, such as tumor therapy, antimicrobial, wound healing, and anti-inflammation, to enhance therapeutic efficacy through controlled activation and targeted drug delivery. However, they still face many challenges in clinical translation, such as <i>in vivo</i> stability, toxicity assessment and precise regulation of activity. This paper reviews the research progress of pH-responsive nanozyme therapeutic systems and discusses the potential and challenges of integrating them with other nanotechnologies and therapeutic modalities, aiming to provide a reference and outlook for promoting their wider application in clinical diseases. Translation (biology) ; Ligand (biochemistry) ; Mechanism (biology) ; Clinical Practice Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications
Authors: Awat S. Mohammed | Sewara J. Mohammed
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Carbon dot-integrated edible films: emerging synergies for advanced food packaging applications The escalating global demand for safe, sustainable, and environmentally friendly food packaging has stimulated the research of edible films as potential alternatives to conventional plastics. However, the inherent disadvantages associated with biopolymers, such as poor mechanical properties, their high moisture sensitivities and the absence of significant bioactive properties, hamper the large-scale use of such films. Recently, carbon dots (CDs), a new type of carbon-based nanomaterial with excellent photoluminescence properties and tunable surface wall chemistry and biocompatibility, have gained popularity as multifunctional nanofillers to strengthen edible films. Their incorporation into protein-, polysaccharide-, and lipid-based edible films has been shown to effectively enhance antimicrobial action, antifungal activity, and antioxidant activity and, at the same time, enable real-time detection of food quality and spoilage biomarkers. This review critically analyzes synthesis methodologies, functional activity, and the route of action through which CDs confer high performance levels on edible films. It particularly focuses on antimicrobial/antifungal protection, antioxidant-induced shelf-life extension, intelligent packaging applications, and multifunctional composite systems. In addition, toxicological and safety concerns of edible films based on CDs are addressed, with implications and future perspectives of their industrial adaptation as the key concerns. With sustainability filling the gap between nanotechnology and food packaging, edible films with CDs are a revolutionary and sustainable way of preserving food, which is longer lasting, safer, and more environmentally friendly. Food spoilage ; Active packaging ; Food packaging ; Environmentally friendly ; Sustainability ; Food quality ; Food systems ; Antifungal Carbon and Quantum Dots Applications ; Nanocomposite Films for Food Packaging ; Advanced Cellulose Research Studies
Authors: Kaiyuan Tian | Linbo Qiao | Baihui Liu | Gongqingjian Jiang | Shanshan Li | Dongsheng Li
Source: Frontiers of Computer Science (article, 2026-02-19)
Field: Materials Science — Materials Chemistry

A survey on memory-efficient transformer-based model training in AI for science Bridging (networking) ; Scalability ; Deep learning ; Training (meteorology) ; Training set Machine Learning in Materials Science ; Scientific Computing and Data Management ; Big Data and Digital Economy
Authors: Dua Özsoylu | Elke Börmann-El Kholy | Patrick Wagner | Michael J. Schöning
Source: Chemical Engineering Journal (article, 2026-02-10)
Field: Chemistry — Analytical Chemistry

Lipopolysaccharide-templated biomimetic molecularly imprinted polymer (MIP) surfaces for high-affinity bacterial capture The development of synthetic materials capable of efficiently capturing bacteria is essential for applications in biosensors, environmental monitoring and pathogen detection. However, traditional bacteria-imprinted polymers (BIPs), which demand whole bacterial cells as templates, face critical limitations in biosafety, scalability, and standardization. To overcome these challenges, we present a new class of synthetic bacterial recognition materials that eliminate the need for whole bacterial templates. This is achieved via a novel imprinting strategy that combines photolithographic surface imprinting with molecular imprinting. A PDMS-based master stamp containing a high-density array of photolithographically defined biomimetic Escherichia coli microstructures was developed and subsequently chemically functionalized with E. coli surface components (lipopolysaccharides (LPSs)). Comprehensive characterization using atomic force microscopy (AFM), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), contact angle, and Zeta potential measurements confirmed that the synthetic microstructures closely mimic both the shape and surface chemistry of E. coli . The functionalized stamp enables the simultaneous formation of shape-complementary cavities and LPS-derived chemical patterns (molecular fingerprints of E. coli ) on a polyurethane substrate in a single imprinting step. The resulting biomimetic molecularly imprinted polymers (MIPs) showed significantly enhanced bacterial capture performance (imprinting factor: 6.5), outperforming geometry-only and LPS-only imprinted surfaces. The results highlight the synergistic effect of combining physical and molecular recognition, establishing a scalable, whole-cell-templating-free strategy for fabricating high-affinity synthetic receptors. • Biomimetic imprinting combines bacterial geometry and surface components. • Photolithographic stamp enables highly uniform E. coli -like microstructures. • LPS-based molecular imprinting adds chemical recognition to polymer surfaces. • Resulting biomimetic MIPs show high affinity for E. coli (imprinting factor = 6.5). • Strategy avoids live-cell templates, enhancing safety and reproducibility. Polymer ; Molecular imprinting ; Imprinting (psychology) ; Molecularly imprinted polymer ; Molecular recognition ; Surface modification ; Chemical force microscopy ; X-ray photoelectron spectroscopy Analytical chemistry methods development ; Bacterial biofilms and quorum sensing ; Biosensors and Analytical Detection
Authors: Soumya Sonalisha | Apoorv Kirti | SP. Asima | Richeek Parashar | Srijeeta Pal | Debidutta Barik | Shaikh Sheeran Naser | Eliana B. Souto | Suresh K. Verma
Source: Materials Advances (article, 2026-01-01)
Field: Materials Science — Biomaterials

Translational paradigm of advanced nanoscale strategies for triple negative breast cancer (TNBC): mechanistic insights, metastatic pathways, and emerging theragnosis Triple-negative breast cancer (TNBC) progression involves pathogenicity, metastatic dissemination, and molecular dysregulation. Advanced therapies offer targeted strategies to inhibit tumor growth, reduce metastasis, and improve therapeutic efficacy. Triple-negative breast cancer ; Breast cancer ; Metastatic breast cancer ; Cancer ; Metastasis ; Circulating tumor cell ; Targeted therapy ; Breast cancer metastasis Nanoparticle-Based Drug Delivery ; Cancer Research and Treatment ; Cancer Research and Treatments
Authors: Dhruv Anjaria | Milan Heczko | Daegun You | Mathieu Calvat | Shuchi Sanandiya | Maik Rajkowski | Aditya Srinivasan Tirunilai | Hüseyin Sehitoglu | Guillaume Laplanche | J. C. Stinville
Source: Nature Communications (article, 2026-02-02)
Field: Materials Science — Materials Chemistry

Dynamic plastic deformation delocalization in FCC solid solution metals Metallic materials undergo irreversible deformation under mechanical loading, leading to intense local plastic localization that reduces their mechanical performance. We identify a mechanism of plastic deformation that dynamically promotes the homogenization of plasticity in face-centered cubic solid solution-strengthened metallic alloys. We observe that this mechanism occurs within a narrow range of stacking fault energies and involves competing deformation between nanoscale twinning and slip. This phenomenon is attributed to a new mechanism referred to as dynamic plastic deformation delocalization, which opens a new design space for enhancing the mechanical performance of metallic materials. We demonstrate that the activation of this mechanism has a significant impact on fatigue properties, greatly enhancing fatigue strength when it occurs. Plasticity ; Deformation mechanism ; Crystal twinning ; Deformation (meteorology) ; Stacking-fault energy ; Stacking ; Severe plastic deformation ; Mechanism (biology) ; Metal Microstructure and mechanical properties ; Nonlocal and gradient elasticity in micro/nano structures ; Force Microscopy Techniques and Applications
Authors: Anonymous | Alain Karma
Source: Physical review. E (article, 2026-02-25)
Field: Materials Science — Materials Chemistry

Phase-field model of freeze casting Directional solidification of water-based solutions has emerged as a versatile technique for templating hierarchical porous materials. However, the underlying mechanisms of pattern formation remain incompletely understood. In this work, we present a detailed derivation and analysis of a quantitative phase-field model for simulating this nonequilibrium process. The phase-field model extends the thin-interface formulation of dilute binary alloy solidification with anti-trapping to incorporate the highly anisotropic energetic and kinetic properties of the partially faceted ice-water interface. This interface is faceted in the basal plane normal to the <0001> directions and atomically rough in other directions within the basal plane. On the basal plane, the model reproduces a linear or nonlinear kinetic relationship that can be linked to experimental measurements. In both cases, spontaneous parity breaking of the solidification front is observed, leading to the formation of partially faceted ice lamellae that drift laterally in one of the <0001> directions. We demonstrate that the drifting velocity is controlled by the kinetics on the basal plane and converges as the thickness of the diffuse solid-liquid interface decreases. Furthermore, we examine the effect of the form of the kinetic anisotropy, which is chosen here such that the inverse of the kinetic coefficient varies linearly from a finite value in the <0001> directions to zero in all other directions within the basal plane. Our results indicate that the drifting velocity of ice lamellae is not affected by the slope of this linear relation, and the radius and undercooling at the tip of an ice lamella converge at relatively small slope values. Consequently, the phase-field simulations remain quantitative with computationally tractable choices of both the interface thickness and the slope assumed in the form of the kinetic anisotropy. Kinetic energy ; Anisotropy ; Supercooling ; Non-equilibrium thermodynamics ; Work (physics) ; Plane (geometry) ; Front velocity ; Péclet number ; Lamella (surface anatomy) ; Extrapolation Solidification and crystal growth phenomena ; Metallurgical Processes and Thermodynamics ; Aluminum Alloy Microstructure Properties
Authors: Ruiyi Chen | Wei Lyu | Xiaoyu Sun | Haojie Zheng | Yiheng Chen | Min Qiu
Source: Advanced Science (article, 2026-01-26)
Field: Chemistry — Inorganic Chemistry

High‐Brightness, Wide‐Gamut, and High‐Resolution Structural Colors via Ultrafast Laser Oxidation of Ti/TiO <sub>2</sub> Films The scalable fabrication of high-brightness, wide-gamut, and high-resolution structural colors remains challenging due to the reliance on complex nanofabrication or coating techniques. Here, we demonstrate a facile and flexible approach to generating vivid structural colors via ultrafast laser processing of Ti-TiO<sub>2</sub>-Ti sandwich-structured thin films. The multilayer design enables controlled oxidation with oxide thicknesses exceeding 200 nm under laser irradiation. Optical characterization reveals dual absorption enhancement peaks and a reflection enhancement peak in the visible spectrum. By tuning the accumulated laser fluence, we modulate the oxidation state of Ti and the optical properties of TiO<sub>2</sub>, achieving vibrant structural colors with high reflectivity and a color gamut exceeding 80% sRGB. Peak reflectance reaches 60%, and the highest color difference (ΔE) control precision is less than 3. Moreover, a resolution up to 30 000 DPI is attained. The laser-induced structural colors exhibit excellent durability, passing standard tests for thermal stability and corrosion. This method enables direct patterning of high-luminance colors and holds promise for applications in art, anti-counterfeiting, signage, and flexible photonic devices. Structural coloration ; Gamut ; Laser ; Ultrashort pulse ; Fabrication ; Absorption (acoustics) ; Reflection (computer programming) ; Photonics Pigment Synthesis and Properties ; Photonic Crystals and Applications ; Advanced Photocatalysis Techniques