jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Julian N. Heidenreich | Dirk Mohr
Source: International Journal of Plasticity (article, 2025-03-09)
Field: Materials Science — Materials Chemistry

Extended minimal state cells (EMSC): Self-consistent recurrent neural networks for rate- and temperature dependent plasticity • Formulated gated RNN cell (EMSC) for temperature- and rate-dependent constitutive modeling • Ensured stationarity and self-consistency of EMSC by mathematical design • Generated training datasets from six conventional thermo-viscoplasticity models for polymers and metals • Demonstrated that compact EMSC models with minimal state space successfully capture the large deformation response of all materials for arbitrary loading paths • Showed that EMSC predictions remain stable upon input path refinement, while LSTM predictions diverge Minimal State Cells (MSCs) have successfully overcome the self-consistency and state space issues of standard RNNs when modeling the large deformation response of solids. However, in case of rate- and temperature-dependent materials, MSC-based stress predictions still suffer from instabilities when refining the input path discretization. To resolve this issue, we develop an extended minimal state cell (EMSC) which provides self-consistent predictions irrespective of the type of material. Similar to the original MSC model, the EMSC decouples the number of state variables from fitting parameters, allowing a minimal number of state variables for high physical interpretability without compromising expressivity. The EMSC is trained and validated using 1D and 3D random walk datasets generated with micro-mechanical models of composites, basic rheological models, advanced thermo-visco-plasticity theories, as well as rate- and temperature-dependent von Mises, Hill’48, and Yld2000-3d models. It is demonstrated that compact EMSC models with less than 25,000 parameters and the same number of state variables as their physics-based counterparts provide accurate predictions of the large deformation response of all materials. With its minimal state space, compact parameter space, high expressivity, and computational stability, the EMSC is a promising candidate for surrogate modeling, in particular for materials for which reliable micromechanical models are available to generate rich training data. Materials science ; Plasticity ; Artificial neural network ; Biological system ; Thermodynamics ; Artificial intelligence ; Composite material ; Computer science ; Biology ; Physics Machine Learning in Materials Science ; Force Microscopy Techniques and Applications ; Model Reduction and Neural Networks
Authors: Azrol Jailani | M. Hazim Hidzer | Abdul Halim Muhammad Firdaus | S.M. Sapuan | Edi Syams Zainudin | Afdzaluddin Atiqah | Wan Jaafar | Lisman Suryanegara
Source: Defence Technology (article, 2025-05-23)
Field: Materials Science — Biomaterials

Enhancing polyvinyl alcohol (PVA) nanocomposites: Key properties, applications and challenges in advanced engineering This review highlights the performance enhancement of polyvinyl alcohol (PVA) composites through the incorporation of nanofillers, focusing on mechanical, thermal, electrical and piezoelectric improvements. It examines bio-based fillers such as nanocellulose cellulose nanofibrils (CNF) and cellulose nanocrystals (CNC) and carbon-based fillers like graphene nanoplatelets (GNP) and carbon nanotubes (CNT). CNF and CNC increase tensile strength by up to 40% and 17.9%, respectively, due to their ability to reinforce polymer networks. CNC also improves thermal stability, raising degradation temperatures to approximately 327 °C through enhanced hydrogen bonding. Electrical and piezoelectric properties are significantly improved, with dielectric behaviour enhanced by up to 107% and open-circuit voltage reaching 25.6 V, suitable for energy harvesting. GNP and CNT contribute by forming conductive networks within the PVA matrix, enabling superior electrical conductivity and consistent piezoresistive responses under strain. These characteristics make such composites ideal for applications in flexible electronics, sensors, structural health monitoring and other advanced fields. This synthesis of experimental results and critical insights underscores the broad utility and future potential of nanofiller-enhanced PVA composites across aerospace, automotive, healthcare and defence sectors. Polyvinyl alcohol ; Nanocomposite ; Key (lock) ; Materials science ; Nanotechnology ; Composite material ; Computer science ; Computer security Advanced Cellulose Research Studies ; Nanocomposite Films for Food Packaging ; Electrospun Nanofibers in Biomedical Applications
Authors: Yang Zhang | Ruoling Liu | Jiawen Chen
Source: Responsive materials (article, 2025-03-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

From nano to macro: Light‐driven chiral dopants in liquid crystals Abstract Harnessing nanoscale molecular structural changes to achieve precise control over macroscopic devices represents an emerging and effective strategy. One promising approach involves the introduction of light‐driven chiral dopants into liquid crystals (LCs), enabling the fine‐tuned modulation of the helical superstructures in cholesteric liquid crystals (CLCs) via photoisomerization. This strategy opens up exciting possibilities for the development of innovative photo‐responsive devices with dynamic functionalities. This review focuses on the most common light‐driven chiral dopants used in LCs, including azobenzene, diarylethene, α ‐cyanostilbene and overcrowded alkene. The chemical design principles of these four types of chiral switches are highlighted, along with their abilities to induce pitch changes and helical inversion in CLCs. Finally, the applications of light‐driven chiral dopants in controlling helical superstructures are showcased, particularly in display technologies, anti‐counterfeiting, optical modulation and 3D droplet manipulation. It is hoped that this review provides valuable insights and guidances for the development of novel light‐driven chiral dopants and the advancement of soft matter material applications. Dopant ; Nano- ; Macro ; Liquid crystal ; Materials science ; Nanotechnology ; Doping ; Optoelectronics ; Composite material ; Computer science Liquid Crystal Research Advancements ; Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research
Authors: Huihui He | Ji Li | Jiayi Zhuang | Jinyi Huang | Yuxuan Meng | Lin Xi | Zhang‐Wen Wei | Liangliang Zhang | Yu Fang | Mei Pan
Source: Angewandte Chemie International Edition (article, 2025-01-12)
Field: Chemistry — Inorganic Chemistry

Boosting One‐ and Two‐Photon Excited Fluorescence of Interpenetrated Tetraphenylethene‐Based Metal–Organic Frameworks (TPE‐MOFs) by Linker Installation Immobilizing organic chromophores within the rigid framework of metal-organic frameworks (MOFs) augments fluorescence by effectively curtailing molecular motions. Yet, the substantial interspaces and free volumes inherent to MOFs can undermine photoluminescence efficiency, as they partially constrain intramolecular dynamics. In this study, we achieved optimization of both one- and two-photon excited fluorescence by incorporating linkers into an interpenetrated tetraphenylethene-based MOF (TPE-MOF). This linker installation strategy enables fine-tuning of both crystal packing density and ligand conformations. Strikingly, the desolvated MOFs exhibit remarkable two-photon absorption (TPA) cross-sections, reaching an impressive 8801 GM. Consequently, these materials demonstrate exceptional performance in one- and two-photon excited cellular imaging of HepG2 cells. Our work introduces an innovative approach to enhancing two-photon excited fluorescence (TPEF) and broadens the scope of research into one- and two-photon excited fluorescence (1/2 PEF). Linker ; Fluorescence ; Boosting (machine learning) ; Excited state ; Metal-organic framework ; Materials science ; Optoelectronics ; Chemistry ; Computer science ; Optics ; Organic chemistry ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Molecular Sensors and Ion Detection
Authors: Xue Dong | Xing Su | Jin Xu | Xiaodong Li | Hao Jiang | Lichen Zhang | Zichen Bai | Ruibin Wang | Z. Y. Deng | Lixiang Zhu | Zhengnan Su | Meishuai Zou
Source: Materials Horizons (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

A linearly programmable strategy for polymer elastomer mechanics The mechanical properties of polymer elastomer materials, such as strength and ductility, play important roles in a wide range of applications, including the carrying of major equipment and the construction of infrastructure. However, owing to the widespread disordered physicochemical bonding and unpredictable internal phase separation phenomenon, traditional materials show a complex nonlinear correlation between the material structure and its performance, which makes it difficult to accurately adapt to the performance requirements of various specific application scenarios. In view of the above challenges, this paper innovatively proposes a strategy to achieve linear programmability in the mechanical properties of polymer elastomer materials. Instead of increasing the entropy value of the material, which may be brought about by the traditional physical composite method, this strategy adopts a unique path of introducing special dynamic chain segments (AlPUs). This innovative design leads to a highly ordered microscopic hydrogen bonding arrangement within the elastomer, which effectively reduces the free volume within the material, thus bringing the mechanical response of the material closer to the ideal state. Furthermore, by fine-tuning the content of material components, we are able to achieve linear control of key mechanical indexes, such as tensile strength and elongation at break, which is a significant advantage in terms of precision, range of adjustment, and versatility. The successful implementation of this work opens up a new way toward logical, fine and intelligent design and preparation of polymer materials, providing a solid materials science foundation and unlimited possibilities to promote technological innovation and development in the field of future major equipment and infrastructure. Elastomer ; Materials science ; Polymer ; Composite material ; Polymer science ; Mechanics ; Physics Polymer Nanocomposites and Properties ; Polymer composites and self-healing ; Dielectric materials and actuators
Authors: Tingting Xu | Huaqun Zhou | Xiaofei Zhang | Tun Seng Herng | Jun Ding | Chunyan Chi | Jun Zhu
Source: Angewandte Chemie International Edition (article, 2025-01-11)
Field: Materials Science — Materials Chemistry

Covalent Organic Frameworks with Carbon‐Centered Radical Sites for Promoting the 4e<sup>−</sup> Oxygen Reduction Reaction Radical covalent organic frameworks (RCOFs) have demonstrated significant potential in redox catalysis and energy conversion applications. However, the synthesis of stable RCOFs with well-defined neutral carbon radical centers is challenging due to the inherent radical instability, limited synthetic methods and characterization difficulties. Building upon the understanding of stable carbon radicals and structural modulations for preparing crystalline COFs, herein we report the synthesis of a crystalline carbon-centered RCOF through a facile post-oxidation process. Moreover, the RCOF demonstrated outstanding catalytic activity in the 4e<sup>-</sup> oxygen reduction reaction (ORR) with a half-wave potential of 0.82 V (vs. RHE) and electron transfer number of 3.98, among the highest in reported COF-based electrocatalysts. The promoted 4e<sup>-</sup> and suppressed 2e<sup>-</sup> ORR pathway (99.5 % vs. 0.5 %) can be attributed to facilitated reaction initiation and smoother transition steps at the carbon radical sites, which is practically beneficial for minimizing peroxide formation, thus contributing to safer and more sustainable fuel cell and metal-air battery applications. Overall, our study not only provided a facile strategy for preparing stable RCOFs with well-defined neutral carbon radical centers but also demonstrated their capability to fine-tune the redox catalytic activity of COF materials, which could be potentially useful in electrocatalysis and energy conversion applications. Catalysis ; Radical ; Redox ; Electrocatalyst ; Chemistry ; Carbon fibers ; Electron transfer ; Combinatorial chemistry ; Peroxide ; Covalent bond ; Photochemistry ; Materials science ; Organic chemistry ; Electrochemistry ; Electrode Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Perovskite Materials and Applications
Authors: Changqing Li | Zhaoying Wang | Yucheng Jin | Zhongping Li | Jong‐Pil Jeon | Songlin Zhao | Yanhua Shao | Feng Tang | Won-Yeong Kim | Runnan Guan | Jeong‐Min Seo | Zonghoon Lee | Sang‐Young Lee | Jong‐Beom Baek
Source: Angewandte Chemie International Edition (article, 2025-01-22)
Field: Materials Science — Materials Chemistry

Tunable Catalytic Vertex Wall Chemistry in Metal‐free Covalent Organic Frameworks for Enhanced Oxygen Reduction Metal-free covalent organic frameworks (COFs) have emerged as promising catalysts for the oxygen reduction reaction (ORR) because of their unique structural properties and notable stability. To enhance both catalytic activity and selectivity, a variety of linkers and linkages have been investigated in efforts to precisely engineer COFs. However, the impact of vertex structures within COFs on ORR catalysis remains largely underexplored. Here, to modulate COF catalytic performance, we introduce tunable catalytic vertex wall chemistry by introducing diverse triazine and thiophene units. The catalytic vertex wall approach allows the fine-tuning of electronic surface states, leading to improved intermediate adsorption characteristics and accelerated ORR activity. Remarkably, the engineered COF achieved a half-wave potential of 0.76 V, surpassing COFs modified by linker or linkage strategies. Theoretical calculations suggest that this enhanced activity arises from the strong binding affinity of OOH* intermediates to carbon atoms adjacent to the thiophene vertex, facilitating OOH* reduction to a O<sub>2</sub> molecule, which is the rate-limiting step of the ORR. These findings reveal the pivotal role of vertex wall engineering in conjugated COF frameworks, and offer critical insights to advance COFs design toward superior ORR performance. Catalysis ; Covalent bond ; Chemistry ; Combinatorial chemistry ; Thiophene ; Conjugated system ; Vertex (graph theory) ; Adsorption ; Nanotechnology ; Materials science ; Polymer ; Organic chemistry ; Computer science Covalent Organic Framework Applications ; Electrocatalysts for Energy Conversion ; Fuel Cells and Related Materials
Authors: Jia Guo | Siqi Zhang | Yaqi Tao | Wei Zheng | Cheng Hao | Hao Li | Zhibo Wang | Yaqing Gou | Jun Zhu | Linxian Li | Yun Liu | Matthew L. Becker | Wen Tang
Source: Journal of the American Chemical Society (article, 2025-02-13)
Field: Chemistry — Organic Chemistry

Synthesis of Cationic Cyclic Oligo(disulfide)s via Cyclo-Depolymerization: A Redox-Responsive and Potent Antibacterial Reagent Antimicrobial peptides (AMPs) and synthetic topologically defined peptide mimics have been developed as alternatives to traditional small-molecule antibiotics. AMP mimetics arising from linear polymers used widely in preclinical studies have shown promise but have limited stability. Oligomers possessing cyclic topology have been proposed to have increased stability but remain understudied due to synthetic challenges and concerns over cytotoxicity. Herein, we present an efficient approach to prepare cationic, cyclic oligo(disulfide)s (<b>CCOs</b>) from lipoic acid derivatives. The <b>CCOs</b> are obtained in a one-pot cascade reaction of ring-opening polymerization preceding an in situ cyclo-depolymerization. <b>CCOs</b> are effective against a broad spectrum of bacteria, exhibiting a 5.43-log reduction in 5 min against <i>Escherichia coli</i>. They did not induce antimicrobial resistance during 24 successive passages in vitro. The cytotoxicity of <b>CCOs</b> is reduced by exploiting glutathione-triggered degradation. Further, fine-tuning of the cationic-to-hydrophilic ratio in <b>CCOs</b> has yielded improved stability in serum and a high selective index (HC<sub>50</sub>/MIC > 1280) against methicillin-resistant <i>Staphylococcus aureus</i>. In an infected wound rodent model, <b>CCOs</b> have shown substantial antibacterial potency against <i>S. aureus</i>, underscoring their therapeutic potential as a new class of antimicrobial agents. Chemistry ; Reagent ; Depolymerization ; Cationic polymerization ; Disulfide bond ; Redox ; Combinatorial chemistry ; Antibacterial activity ; Organic chemistry ; Biochemistry ; Bacteria Sulfur-Based Synthesis Techniques ; Chemical Synthesis and Reactions ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: Ahmed H. Elged | Eman A. Ghiaty | N.M. El Basiony | Samy M. Shaban
Source: Journal of Molecular Liquids (article, 2025-03-09)
Field: Materials Science — Materials Chemistry

Gemini surfactant-functionalized di-Schiff bases: Tailoring hydrophobicity for corrosion protection of carbon steel in 1.0 M HCl Pulmonary surfactant ; Carbon steel ; Corrosion ; Schiff base ; Chemistry ; Carbon fibers ; Polymer chemistry ; Organic chemistry ; Materials science ; Composite material ; Composite number Corrosion Behavior and Inhibition ; Surfactants and Colloidal Systems ; Concrete Corrosion and Durability
Authors: Yuhe Shao | Jianqing Chang | Hongzhen Liu | Zhen Song | Juncheng Zhang | Quanlin Liu
Source: Laser & Photonics Review (article, 2025-02-25)
Field: Materials Science — Materials Chemistry

Multilevel Trap‐Controlled Bright Mechanoluminescence of Sr/CaGa<sub>2</sub>S<sub>4</sub>: Eu<sup>2+</sup> for Stress Sensing Applications Abstract Brighter, recoverable, and more practical green mechanoluminescence (ML) materials are urgently required in diverse fields such as visual stress sensing and advanced display lighting. Ce 3+ /Eu 2+ doping, leveraging efficient f ‐ d transition, remains one of the most promising approaches for achieving high‐performance green ML. However, intense competition between afterglow and ML necessitates precise control of trap depths to develop high‐brightness and recoverable ML materials in Ce 3+ /Eu 2+ doped trap‐controlled systems. In this work, the concept of multilevel trap control is introduced into Eu 2+ ‐doped MGa 2 S 4 ( M = Sr, Ca) materials and, for the first time, elucidate the mechanism underlying irradiation‐induced ML recovery in powdered MGa 2 S 4 : Eu 2+ ( M = Sr, Ca) materials dominated by shallow‐level traps. By optimizing activator doping concentration, depth and distribution of multilevel traps are effectively fine‐tuned, achieving remarkable ML peak intensity compared with renowned SrAl 2 O 4 materials (~57.3% for SrAl 2 O 4 : Eu 2+ , Dy 3+ , and ~84.3% for (Sr, Ca)Al 2 O 4 : Eu 2+ , Dy 3+ ) while minimizing afterglow interference. Finally, the practical application potential of SrGa 2 S 4 :Eu 2+ is demonstrated by employing fluorescent coatings to visualize crack propagation and stress distribution in construction materials. This study explores broader potential applications of SrGa 2 S 4 : Eu 2 ⁺ in ML technologies and offers novel insights and strategies for developing high‐performance ML materials. Mechanoluminescence ; Trap (plumbing) ; Stress (linguistics) ; Materials science ; Optoelectronics ; Physics ; Phosphor Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Perovskite Materials and Applications
Authors: Pramod K. Gupta | James R. Siegenthaler
Source: Chemosensors (article, 2025-05-14)
Field: Chemistry — Electrochemistry

Revolutionizing Electrochemical Sensing with Nanomaterial-Modified Boron-Doped Diamond Electrodes Nanomaterial advancements have heralded a new era in electrochemical sensing by enabling the precise modification of boron-doped diamond (BDD) electrodes. This review investigates recent remarkable advances, challenges, and potential future directions of nanomaterial-modified BDD electrodes for biosensing applications, emphasizing their game-changing potential. This review begins by investigating the intrinsic properties of boron-doped diamond electrodes, emphasizing their inherent advantages in electrochemical biosensing. Following that, it embarks on an illuminating journey through the spectrum of nanomaterials that have revolutionized these electrodes. These materials include carbon-based nanomaterials, metal and metal oxide nanostructures, their combinations, patterned nanostructures on BDDs, and other nanomaterials, each with unique properties that can be used to tailor BDD electrodes to specific applications. Throughout this article, we explain how these nanomaterials improve BDD electrodes, from accelerated electron transfer kinetics to increased surface area and sensitivity, promising unprecedented performance. Beyond experimentation, it investigates the challenges—stability, reproducibility, and scalability—associated with the use of nanomaterials in BDD electrode modifications, as well as the ecological and economic implications. Furthermore, the future prospects of nanomaterial-modified BDD electrodes hold the key to addressing pressing contemporary research challenges. Diamond ; Nanomaterials ; Doping ; Electrode ; Materials science ; Nanotechnology ; Electrochemistry ; Boron ; Optoelectronics ; Chemistry ; Metallurgy Electrochemical Analysis and Applications ; Nanoparticles: synthesis and applications ; Electrochemical sensors and biosensors
Authors: Chirag R. Ratwani | Kostya S. Novoselov | Amr M. Abdelkader
Source: SusMat (article, 2025-07-18)
Field: Materials Science — Materials Chemistry

Applications and Mechanistic Insights Into Intrinsically Self‐Healing Polymers With Multifunctional 2D Materials ABSTRACT Self‐healing (SH) polymeric composites hold the promise of revolutionizing material performance and durability, but the challenge lies in achieving a delicate balance between healing efficiency and mechanical strength. Healing processes typically require dynamic, reversible bonds, which can weaken overall material strength, whereas robust materials rely on strong covalent bonds that resist healing. 2D materials offer a solution by acting as nanofillers that not only improve mechanical properties but also introduce multifunctional benefits like electrical and thermal conductivity, responsiveness to stimuli, and enhanced barrier properties. Depending on their surface chemistry, these materials can either actively participate in the healing process or passively reinforce the polymer matrix. This review examines recent advancements in SH polymer composites enhanced with 2D fillers, exploring how factors like filler type, surface interactions, and loading levels impact both healing efficiency and mechanical strength. It compares the contributions of various 2D materials, identifying similarities and critical differences in their roles within polymer matrices. The article also highlights the need for standardized testing and advanced characterization techniques to better understand interfacial properties and healing mechanisms. By addressing current knowledge gaps and proposing future research directions, this review provides a comprehensive resource for advancing SH polymer systems, particularly in the integration of 2D materials for applications ranging from aerospace to electronics. Self-healing material ; Self-healing ; Materials science ; Nanotechnology ; Polymer ; Aerospace ; Durability ; Filler (materials) ; Characterization (materials science) ; Surface modification ; Composite material ; Mechanical engineering ; Engineering Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; MXene and MAX Phase Materials