jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yue Hu | Mingyue Jiang | Ping Shen
Source: Virtual and Physical Prototyping (article, 2025-01-15)
Field: Materials Science — Ceramics and Composites

Compositionally gradient Al <sub>2</sub> O <sub>3</sub> –B <sub>4</sub> C/Al composites with interpenetrating structure and tailored properties via material extrusion-based additive manufacturing and pressure infiltration Traditional fabrication methods for metal–ceramic composites often struggle to achieve the level of control needed for material on-demand design and property optimisation, despite the potential for enhanced performance. This study presents a novel approach that overcomes these limitations by combining material extrusion-based additive manufacturing and pressure infiltration techniques, which enables the fabrication of compositionally graded Al2O3–B4C/Al layered composites with tailored properties. Precise control over the B4C/Al2O3 ratio allows for the fine-tuning of key mechanical properties, including bending strength, fracture toughness, and fracture work. The composites exhibit anisotropic behaviour, with performance influenced by the ceramic composition, loading direction, and layer spacing. A notable observation is the enhancement of damage tolerance through multi-crack propagation as the Al2O3 content in the ceramic layers increases. Additionally, wear tests demonstrate exceptional abrasion resistance, highlighting the synergistic effects of B4C hardness and Al2O3 toughness. This research establishes novel strategies for the design and fabrication of metal–ceramic composites with tailored properties, paving the way for their implementation in demanding applications where a combination of strength, toughness, and wear resistance is critical. Extrusion ; Materials science ; Composite material ; Infiltration (HVAC) Advanced ceramic materials synthesis ; Bone Tissue Engineering Materials ; MXene and MAX Phase Materials
Authors: Maria Mercedes Fiora | Huihua Xing | Marilina Cathcarth | Octavio Garate | Santiago E. Herrera | Agustı́n S. Picco | Gabriel Ybarra | Martin Conda‐Sheridan | Mario Tagliazucchi
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Biomaterials

Fine tuning the morphology of peptide amphiphile nanostructures <i>via</i> co-assembly The self-assembly of peptide amphiphiles (PAs) in aqueous solution yields nanoconstructs displaying a rich spectrum of sizes and morphologies, including micelles, fibers, and lamellar ribbons. The morphology impacts the bioactivity of the PAs and, thus, efforts have been made to control it by tuning their molecular structure or the solution pH. However, synthesizing new PAs is time consuming and biomedical applications limit the pH to physiologically relevant ranges. This work demonstrates that the composition of a binary mixture of co-assembled PAs serves as a powerful approach to exert rational control over the morphology, size and transition pHs of the supramolecular nanostructures. We combined light scattering, SAXS, TEM and AFM experiments and theoretical predictions using a Molecular Theory (MOLT) to construct composition-pH morphology diagrams for three relevant PA mixtures. For C<sub>16</sub>KK/C<sub>16</sub>KKK mixtures (C<sub>16</sub>: palmitoyl and K: lysine), we demonstrate fine tuning of the micelle-to-fiber transition pH by varying the composition of the system. For a mixture of oppositely charged PAs, C<sub>16</sub>EEE/C<sub>16</sub>KKK (E: glutamic acid), theory and experiments reveal interesting composition-driven micelle-to-fiber-to-micelle transitions. The C<sub>16</sub>KK/C<sub>16</sub>EE mixture exhibits three different morphologies-micelles, fibers, and lamellae-and regions of the morphology diagram showing coexistence between fibers and lamellae. MOLT calculations also provide insights into the internal organization of the assemblies and predict that the nanostructure radius can also be tuned by the composition of the mixture, in agreement with SAXS observations. Amphiphile ; Morphology (biology) ; Nanostructure ; Nanotechnology ; Peptide ; Materials science ; Self-assembly ; Chemistry ; Copolymer ; Biology ; Biochemistry ; Polymer Supramolecular Self-Assembly in Materials ; Lipid Membrane Structure and Behavior ; Polydiacetylene-based materials and applications
Authors: Sandrine Coquille | Caroline S. Pereira | Jennifer Roche | Gianluca Santoni | Sylvain Engilberge | Céline Brochier‐Armanet | Éric Girard | Fabio Sterpone | Dominique Madern
Source: Molecular Biology and Evolution (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Allostery and Evolution: A Molecular Journey Through the Structural and Dynamical Landscape of an Enzyme Super Family Allosteric regulation is a powerful mechanism for controlling the efficiency of enzymes. Deciphering the evolutionary mechanisms by which allosteric properties have been acquired in enzymes is of fundamental importance. We used the malate (MalDH) and lactate deydrogenases (LDHs) superfamily as model to elucidate this phenomenon. By introducing a few of mutations associated to the emergence of allosteric LDHs into the non-allosteric MalDH from Methanopyrus kandleri, we have gradually shifted its enzymatic profile toward that typical of allosteric LDHs. We first investigated the process triggering homotropic activation. The structures of the resulting mutants show the typical compact organization of the R-active state of LDHs, but a distorted (T-like) catalytic site demonstrating that they corresponds to hybrid states. Molecular dynamics simulations and free energy calculations confirmed the capability of these mutants to sample the T-inactive state. By adding a final single mutation to fine-tune the flexibility of the catalytic site, we obtained an enzyme with both sigmoid (homotropic) and hyperbolic (heterotropic) substrate activation profiles. Its structure shows a typical extended T-state as in LDHs, whereas its catalytic state has as a restored configuration favorable for catalysis. Free energy calculations indicate that the T and R catalytic site configurations are in an equilibrium that depends on solvent conditions. We observed long-range communication between monomers as required for allosteric activation. Our work links the evolution of allosteric regulation in the LDH/MDH superfamily to the ensemble model of allostery at molecular level, and highlights the important role of the underlying protein dynamics. Biology ; Molecular evolution ; Evolutionary biology ; Phylogenetics ; Genetics ; Computational biology ; Gene Enzyme Structure and Function ; Protein Structure and Dynamics ; Photosynthetic Processes and Mechanisms
Authors: Waleed Ftahi | Nusaibah AL-Shaeri | Yuanwei Yang | Sara Ahmed A. | Yongliang Tang | Qingxiang Liu | Yuxiang Ni
Source: Computational Materials Science (article, 2025-02-21)
Field: Materials Science — Materials Chemistry

Investigating the temperature and Al doping effect on the O2 adsorption Process on ZnO nanowire surface: A ReaxFF-MD approach ReaxFF ; Adsorption ; Nanowire ; Materials science ; Doping ; Molecular dynamics ; Nanotechnology ; Chemical engineering ; Chemical physics ; Physical chemistry ; Chemistry ; Computational chemistry ; Optoelectronics ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors ; Transition Metal Oxide Nanomaterials
Authors: Ai T. Nguyen | Quinn J. Griffin | Ankai Wang | Shengli Zou | Hao Jing
Source: The Journal of Physical Chemistry C (article, 2025-02-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optimization of the Surfactant Ratio in the Formation of Penta-Twinned Seeds for Precision Synthesis of Gold Nanobipyramids with Tunable Plasmon Resonances The synthesis of high-purity gold nano bipyramids (Au NBPs) with a narrow size distribution and tunable plasmon resonances is of great significance for plasmon resonance-related applications. However, the synthesis Au NBP approach involves multiple steps with many parameters that can affect the purity of the final product. In this work, we were devoted to studying the effect of the molar ratio between hexadecyltrimethylammonium chloride (CTAC) and sodium citrate tribasic dihydrate (CiNa<sub>3</sub>) on the seed formation stage. The results showed that the yield of Au NBP product has dramatically increased with the seed solution made from the molar ratio of CTAC:CiNa<sub>3</sub> at 21:1. Furthermore, using this optimal seed, we can efficiently synthesize Au NBPs with various sizes by adjusting the concentration of the seed but keeping the rest of the parameters constant. In this study, the longitudinal localized surface plasmon resonances (LSPRs) of Au NBPs exhibit tunability beyond 450 nm across the visible and near-infrared regions from 774 to 1224 nm. We were able to successfully fine-tune the LSPRs of Au NBPs in the spectral region to become resonant with the excitation wavelengths of an 808 nm near-infrared (NIR) laser. The photothermal activities of Au NBPs were studied under 808 nm laser irradiation at ambient conditions. The present work demonstrates a paradigm for the synthesis of Au NBPs with tunable LSPRs in a precise and controllable manner, achieved by examining the surfactant ratios in the formation of penta-twinned seeds. Pulmonary surfactant ; Plasmon ; Materials science ; Surface plasmon resonance ; Nanotechnology ; Optoelectronics ; Chemical engineering ; Nanoparticle Gold and Silver Nanoparticles Synthesis and Applications ; Nanoparticle-Based Drug Delivery ; Nanomaterials for catalytic reactions
Authors: Ludovica Tovaglieri | Marios Hadjimichael | Pau Torruella | Chih‐Ying Hsu | Lukas Korosec | Duncan T. L. Alexander | Patrycja Paruch | Jean‐Marc Triscone | Céline Lichtensteiger
Source: APL Materials (article, 2025-02-01)
Field: Materials Science — Materials Chemistry

Investigating domain structures and superdomains in ferroelectric PbTiO3 based heterostructures on DyScO3 This work focuses on the complex ferroelastic/ferroelectric domain structure in the prototypical ferroelectric PbTiO3 epitaxially strained on (110)o-oriented DyScO3 substrates, with a 22 nm-thick bottom SrRuO3 electrode. High quality epitaxial growth has been achieved from 7.2 nm (18 unit cells) up to 288 nm (720 unit cells) PbTiO3 film thickness. The evolution of the domain configuration and its scaling with the PbTiO3 film thickness are studied using a combination of atomic force microscopy, x-ray diffraction, piezoresponse force microscopy, and high resolution scanning transmission electron microscopy. A large asymmetry in the domain configuration is found due to the anisotropic strain imposed by the orthorhombic substrate. For thicker films, a larger scale arrangement of domains into superdomains is observed, with size that scales with the PbTiO3 film thickness, allowing a fine-tuning of their density. These superdomain structures affect the functional properties of the ferroelectric material and may play a role in switching devices such as memories. The presence of superdomains implies the existence of superdomain walls, which potentially exhibit properties intrinsically different from those of conventional ferroelastic or ferroelectric domain walls, opening the possibility of a new kind of superdomain wall-based nanoelectronics. Materials science ; Ferroelectricity ; Heterojunction ; Domain (mathematical analysis) ; Condensed matter physics ; Crystallography ; Optoelectronics ; Physics ; Dielectric ; Mathematical analysis Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials ; Acoustic Wave Resonator Technologies
Authors: Fabien Lucas | Daniel Medina‐Lopez | Cynthia Banga-Kpako | Thi Trang Dai Huynh | Jean‐Sébastien Lauret | Stéphane Campidelli
Source: ACS Applied Nano Materials (article, 2025-04-16)
Field: Chemistry — Organic Chemistry

Rod-Shaped Nanographenes as Emitters in Fluorescent OLEDs A significant challenge in the field of organic light-emitting diodes (OLEDs) technology is the development of stable, cost-effective, and sustainable emitters. Current emitters are frequently based on rare metals and heteroatom-based chromophores. Carbon-based nanomaterials, such as carbon dots (CDs) or nanographenes (NGs), offer a promising alternative due to their high photoluminescence quantum yields, the abundance of carbon materials, and the versatility of their syntheses. In this work, we fabricated green-light-emitting electroluminescent devices containing C60-tBu8 nanographene acting as the emitter. This nanographene contains 60 sp2 carbon atoms and tert-butyl solubilizing group on the periphery; it was synthesized via the bottom-up approach. The C60-tBu8 was fully characterized, and it was incorporated into the emissive layer of a benchmark OLED stack (ITO/PEDOT:PSS/NG-containing active layer/BCP/TmPyPB/LiF/Al). The OLED devices containing the C60-tBu8 exhibited current and power efficiencies (CE and PE) of 2.27 cd·A–1, 0.28 lm·W–1 and luminance of 164 cd·m–2. The performance remains modest in comparison to state-of-the-art OLEDs, but it outperforms previous attempts to utilize nanographenes as active materials for fluorescent OLEDs. Following the initial results, we also tested two other NGs (C78-tBu6 and C96-tBu8), which contain 78 and 96 sp2 carbon atoms as fluorescent emitters in OLEDs. The objective was to fine-tune the electroluminescence to yellow-orange and red light. Fluorescence ; OLED ; Optoelectronics ; Materials science ; Nanotechnology ; Physics ; Optics Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Organic Electronics and Photovoltaics
Authors: Daniil Sosnin | Syed Ali Abbas Abedi | Mohammad Izadyar | Yağmur Ünal | Xiaogang Liu | Ivan Aprahamian
Source: Angewandte Chemie International Edition (article, 2025-09-09)
Field: Materials Science — Materials Chemistry

Hetero‐Hydrazone Photoswitches The fine-tuning of the (photo)physical properties of molecular photoswitches remains an active area of research, and recently, the incorporation of heterocycles into photoswitch scaffolds has emerged as an effective strategy in this vein. To assess the influence that heterocyclic rings have on hydrazone-based systems, we synthesized a series of photoswitches and examined the impact that heterocycles have on the switching efficiency. TD-DFT calculations and structure-property analyses revealed that heterocycles with basic nitrogen and secondary hydrogen-bonding sites (e.g., imidazole) show poor switching efficiency and undergo thermal back-isomerization via an unusual mechanism involving tautomerization followed by rotation, resulting in fast thermal isomerization rates (i.e., half-lives of seconds to minutes). In contrast, less basic heterocycles such as benzoxazole and benzothiazole favor an inversion pathway, leading to improved bistability. Hydrazones lacking secondary hydrogen-bonding sites, on the other hand, exhibit significantly enhanced photostationary states, improved quantum yields, and red-shifted activation wavelengths compared to their 1st-generation phenyl-based analogs. These results showcase the importance of heterocycle basicity and electron-donating ability, in addition to secondary H-binding sites on photoswitching efficiency, features that are not fully elaborated on in other heterocycle-containing switches. These findings, based on the 2nd generation hydrazone switches, establish key design principles for tuning the bistability and efficiency of such photoswitches. Photoswitch ; Benzothiazole ; Benzoxazole ; Isomerization ; Tautomer ; Bistability ; Nitrogen atom Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Molecular Sensors and Ion Detection
Authors: Jiaxiang Cai | Danhao Ma | Yuqing Peng | Zhiwei Li | Miao Miao | Binbin Fan | Xin Feng | Aijun Li
Source: Composites Communications (article, 2025-04-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Uniform carbon nanotube growth on carbon felt preforms: Enhancing mechanical and electromagnetic shielding properties of C/SiC composites Composite material ; Carbon nanotube ; Materials science ; Electromagnetic shielding ; Carbon fibers ; Composite number Electromagnetic wave absorption materials ; Fiber-reinforced polymer composites ; Aluminum Alloys Composites Properties
Authors: Rohan Bahadur | Swapnil Deshpande | Barkha Singh | Nithya S. George | P.A. Aleena | Wei Li | Dongchen Qi | Rohit Srivastava | Sudip Chakraborty | Ajayan Vinu
Source: Nano Energy (article, 2025-10-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ordered mesoporous borocarbonitride-reduced graphene oxide heterostructure for quasi solid-state supercapacitors and sodium-ion batteries Mesoporous electrochemically active materials are gaining significant attention due to their high surface area and pore volume, and tunable pore size which facilitate superior ion transfer and contribute to superior electrochemical properties. Ordered mesoporous heterostructures composed of mesoporous borocarbonitride (BCN) and reduced graphene oxide (rGO) were developed using SBA-15 which acts as the hard template. The conductivity of the prepared hybrids was fine-tuned with the simple adjustment of the rGO sheets. The optimized BCN-rGO hybrid showed an excellent surface area of 1139 m 2 g −1 with an average pore diameter of ∼9 nm and an ordered mesoporous structure. In the hybrid, BCN is responsible for the overall charge storage, whereas the use of rGO enhances the charge transfer and electronic conductivity. Theoretical calculations confirmed that the BCN-rGO hybrid exhibited excellent conductivity and affinity for Na ions The electrochemical properties were exploited by investigating the nanohybrid in supercapacitors, wherein at a current density of 0.5 A g −1 , the material demonstrated an exceptional supercapacitance of 338.1 F g −1 . The hybrid also showed a capacity of 204.4 mAh g −1 at 0.1 A g −1 when utilized as anodes for sodium-ion batteries which demonstrated excellent cyclability and rate capability. Through the theoretical studies, the favorable active sites for their adsorption were identified and it was demonstrated that 24 Na + ions may be accommodated in the BCN-rGO hybrid. • An ordered mesoporous borocarbonitride–reduced graphene oxide heterostructure with uniform pores and a high surface area of 1139 m 2 g -1 was fabricated. • The material delivered an excellent capacitance of 338.1 F g -1 and demonstrated strong applicability in quasi-solid-state capacitors. • DFT calculations identified favorable Na + diffusion sites, with a theoretical capacity of 308.08 mAh g -1 for BCN–rGO accommodating 24 Na + ions. • A capacity of 204.4/219.8 mAh g -1 at 0.1/0.05 A g -1 was achieved in SIBs, denoting the role of rGO in enhancing conductivity and rate capability. Mesoporous material ; Graphene ; Oxide ; Heterojunction ; Supercapacitor ; Anode ; Specific surface area ; Electrochemistry Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Graphene research and applications
Authors: Feyzi Sinan Tokalı | Halil Şenol | Şeyma Ateşoğlu | Furkan Çakır | Pelin Tokalı | Fahri Akbaş
Source: Journal of Molecular Structure (article, 2025-10-17)
Field: Chemistry — Organic Chemistry

Design and synthesis of new thienopyrimidine derivatives as potential anticancer agents: From cytotoxicity screening to VEGFR inhibition modeling ADME ; Docking (animal) ; Cytotoxicity ; Moiety ; Molecular model ; Selectivity ; Hydrogen bond ; Molecular dynamics ; Sulforhodamine B Synthesis and biological activity ; Quinazolinone synthesis and applications ; Synthesis and Reactions of Organic Compounds
Authors: Usman Ali | Rafael Meinusch | Kevin Turke | Peter R. Schreiner | Bernd Smarsly
Source: Langmuir (article, 2025-05-28)
Field: Materials Science — Materials Chemistry

Tuning the Mesopore Network in Meso-Macroporous Silica Monoliths by Hydrothermal Treatment – A Physisorption Study Macro-mesoporous silica monolith columns, prepared by a sol-gel procedure developed by K. Nakanishi, show beneficial flow and separation properties due to their 3D-interconnected macropores in combination with mesopores, providing a high surface area. Building on this, they are routinely used in analytical liquid chromatography. Within the synthetic process, fine-tuning of the mesopore dimension and interconnection is achieved by an etching step involving hydrothermal treatment under basic conditions, typically in the range of 80 °C-100 °C. The present study aims to unravel details of this harsh procedure by a comprehensive analysis of the resulting mesoporous network. Thus, a series of silica monoliths was prepared across a range of hydrothermal treatment temperatures (HTT) between 80 and 110 °C, thereby tuning the mesoporosity. Mercury intrusion porosimetry confirmed that enhanced HTT does not alter the macropore dimension and only affects the mesopore space. The study employed state-of-the-art physisorption analysis applying two adsorptives, Ar (87 K) and N<sub>2</sub> (77 K), to identify changes in the mesopore size and network connectivity as a function of HTT. Also, advanced hysteresis scanning was performed on the same materials, providing independent insights into pore network effects. These analyses indicate that increasing HTT systematically enhances the average mesopore size from 8 nm (80 °C) to approximately 25 nm (110 °C) and widens the pore size distribution, pointing to pronounced dissolution of SiO<sub>2</sub> at higher HTT. Surprisingly, the total mesopore volume remains constant upon increasing the HTT, implying a dissolution-reprecipitation mechanism for SiO<sub>2</sub>, rather than mere etching. Importantly, the in-depth porosity analysis reveals an increase in the size of necks, which reduces restrictions in the mesopore network connectivity. Furthermore, the data are in line with a recently proposed spatial mesopore size gradient in monoliths, which we find to be relevant at lower HTT and to systematically diminish toward higher HTT. Physisorption ; Hydrothermal circulation ; Mesoporous material ; Chemical engineering ; Mesoporous silica ; Hydrothermal synthesis ; Materials science ; Chemistry ; Nanotechnology ; Adsorption ; Organic chemistry ; Catalysis ; Engineering Mesoporous Materials and Catalysis ; Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science
Authors: Arpita Kumari | Kanishtha Kaushik | Aparajita Shankar | Riya Aneja | Anuj Chauhan | Vipin Kumar Saini
Source: Fuel (article, 2025-05-16)
Field: Materials Science — Materials Chemistry

Influence of hierarchical porosity on the adsorption selectivity of activated carbons prepared via different activation methods for biogas upgradation Biogas ; Porosity ; Adsorption ; Selectivity ; Activated carbon ; Chemistry ; Chemical engineering ; Pulp and paper industry ; Organic chemistry ; Waste management ; Catalysis ; Engineering Catalytic Processes in Materials Science ; Carbon Dioxide Capture Technologies ; Membrane Separation and Gas Transport