jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yuhang Zhang | Xiuming Liu | Yiqun Hu | Suhang Ding | Feixiang Tang
Source: Nanomaterials (article, 2025-11-04)
Field: Materials Science — Materials Chemistry

Unidirectional Ligament Orientation Enables Enhanced Out-of-Plane Mechanical Properties in Anisotropic Nanoporous Gold Nanoporous gold (NPG), characterized by a bicontinuous network of nanoscale solid ligaments and pore channels, exhibits exceptional physical and chemical properties. However, the limited strength and stiffness of traditional isotropic NPG (INPG) have constrained its engineering applications. To effectively enhance the mechanical properties of NPG, this work proposes an innovative anisotropic NPG (ANPG) architecture featuring unidirectional ligament orientation. By controlling spinodal decomposition parameters, ANPG models with preferentially aligned ligaments and INPG with random ligament orientation are constructed, spanning relative densities from 0.30 to 0.50. The ligament length and diameter of ANPG along the out-of-plane direction are twice those along other directions. Molecular dynamics simulations of tensile tests show that ANPG exhibits superior out-of-plane Young's modulus and yield strength but reduced fracture strain compared to INPG. Crucially, ANPG maintains toughness comparable to INPG at relative densities below 0.4, offering an optimal strength-toughness balance for practical applications. Scaling law analysis demonstrates INPG follows classical bending-dominated Gibson-Ashby behavior, while ANPG exhibits a hybrid deformation mechanism with significant ligament stretching contribution. Atomic-scale analysis reveals that both structures develop dislocation-mediated plasticity initially, but ANPG transitions to localized ligament necking and fractures more rapidly, explaining its reduced ductility. Strain localization quantification, measured by atomic shear strain standard deviation, confirms the intensifier deformation concentration in ANPG at large plastic strain. These findings suggest anisotropic design as a powerful strategy for developing high-performance NPG for actuators, sensors, and catalytic systems where simultaneous mechanical robustness and functional performance are required. Nanoporous ; Necking ; Anisotropy ; Isotropy ; Ligament ; Ultimate tensile strength ; Tortuosity ; Stiffness ; Deformation (meteorology) Nanoporous metals and alloys ; Microstructure and mechanical properties ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Rozana Azrina Sazali | Nur Shafiqah Mohamad | Khosro Jarrahian | Nisa Shah | Effah Yahya | Nurul Aimi Ghazali | Mohd Zaki Zainal Abidin | Azlinda Azizi | H. H. M. Zaki | Zulkafli Hassan
Source: ASEAN Journal of Chemical Engineering (article, 2025-12-31)
Field: Materials Science — Biomaterials

Development and Assessment of the Synergistic Inhibition Efficiency of IA/AMPS Copolymers for Inhibiting CaCO₃ and CaSO₄ Co-production in Oilfield Scale Polycarboxylate-scale inhibitors (PSI) are widely utilised in managing oilfield mineral scales, not only due to their high complexation, increased dispersion, and high thermal stability, but also due to their environmental compatibility, as they are phosphorus-free. However, they are effective in inhibiting only one specific scale. Thus, new non-phosphorus multifunctional SI is in demand immediately, where the scale can be made up of a combination of two or more minerals. Itaconic acid/ 2-acrylamido-2-methylpropane sulfuric acid (IA/AMPS) novel copolymer is synthesised via a free radical polymerisation to inhibit the CaCO3 and CaSO4 scales. The functional groups believed to be effective in inhibiting the scales were characterised using FTIR. The IA/AMPS performance was investigated to determine the optimal synthesis parameters/ conditions for the dispersion property. Results show that the best conditions for IA/AMPS copolymer preparation included a 1:2 molar ratio of IA to AMPS, 7% of initiator dosage and monomer total mass, a 4:1 molar ratio of ammonium persulfate (APS) to sodium bisulfite, 90 °C of reaction temperature, and 7 hours of the reaction period. Based on the qualitative observations, the IA/AMPS scale inhibitor effectively reduces the formation and surface adherence of both CaCO₃ and CaSO₄ scales. It significantly lowers the scale density and promotes the formation of less adherent, finer particles, especially under elevated temperatures. The combined effect of IA/AMPS and heat demonstrates a synergistic inhibition, particularly evident in the complete prevention of CaSO₄ scale at 80 °C. Ammonium persulfate ; Itaconic acid ; Copolymer ; Monomer ; Molar ratio ; Sulfuric acid ; Reaction conditions ; Polymerization Calcium Carbonate Crystallization and Inhibition ; Minerals Flotation and Separation Techniques ; Microbial Applications in Construction Materials
Authors: Aminul Islam
Source: British Journal of Physics Studies (article, 2025-12-17)
Field: Materials Science — Materials Chemistry

AI-Driven Simulations and Predictions: Transforming Theoretical and Experimental Physics AI-driven simulations and predictions are revolutionizing both theoretical and experimental physics by enhancing accuracy, efficiency, and the scope of scientific exploration. Machine learning algorithms and deep learning models are increasingly being used to simulate complex physical systems that were once too computationally intensive or mathematically challenging. In theoretical physics, AI helps predict the behavior of quantum systems, model particle interactions, and explore uncharted areas of high-energy physics. For experimental physics, AI optimizes data analysis, automates experiments, and enhances real-time decision-making, allowing for more precise measurements and faster discoveries. AI-based predictive models also enable researchers to anticipate experimental outcomes, reducing trial-and-error approaches and accelerating the research process. This combination of AI’s power to analyze massive datasets and its capacity for generating predictive models is transforming the way physicists approach fundamental questions about the universe, leading to new insights and breakthroughs across multiple subfields. Experimental data ; Scope (computer science) ; Physical system ; Complex system ; Power (physics) ; Quantum ; Computational model Machine Learning in Materials Science ; Computational Physics and Python Applications ; Gaussian Processes and Bayesian Inference
Authors: Ransel Barzaga | D. A. García–Hernández | A. Manchado | Ilaria Di Sarcina | Alessia Cemmi | Franco Cataldo
Source: Preprints.org (preprint, 2025-04-14)
Field: Chemistry — Organic Chemistry

Sensitized Radiation-Induced Polymerization of Indene with 1,1, 2,2-Tetrachloroethane Sensitized radiation-induced polymerization of indene monomer was achieved at a dose rate of 3 kGy/h. The sensitizer (1,1,2,2-tetrachloroethane or TCE) leads to higher polyindene yields and faster polymerization kinetics with respect to bulk radiation-induced polymerization of indene. The radiation chemical yield Gp was found to increase with dose in sensitized polymerization of indene following a power law, while an opposite trend was detected in the absence of the sensitizer. The sensitizer enhances the cationic polymerization mechanism in parallel to the free radical mechanism, as shown with both electronic absorption spectroscopy and FT-IR analysis of the polyindenes. Despite the enhancement of the polymer yield and the faster polymerization kinetics offered by the presence of TCE the molecular weight of the resulting polyindene was found rather low either by end group analysis by X-ray fluorescence and from the glass transition temperature determination with respect to the polyindenes produced with γ radiation without sensitizer or with pure cationic mechanism. Indene ; Polymerization ; Radiation ; Chemistry ; Photochemistry ; Nuclear physics ; Organic chemistry ; Physics ; Polymer Photopolymerization techniques and applications ; Advanced Polymer Synthesis and Characterization ; Organometallic Complex Synthesis and Catalysis
Authors: Anastasia Dmitrieva | V. A. Ryzhov | Yaroslav Marchenko | V. V. Deriglazov | B. D. Nikolaev | L. G. Yakovleva | O. G. Smirnov | Vasiliy Matveev | Natalia Yudintceva | Anastasiia Spitsyna | E. Yu. Varfolomeeva | Stephanie E. Combs | Andrey L. Konevega | Maxim Shevtsov
Source: International Journal of Molecular Sciences (article, 2025-12-23)
Field: Materials Science — Biomaterials

Cellulose-Encapsulated Magnetite Nanoparticles for Spiking of Tumor Cells Positive for the Membrane-Bound Hsp70 The development of highly sensitive approaches for detecting tumor cells in biological samples remains a critical challenge in laboratory and clinical oncology. In this study, we investigated the structural and magnetic properties of iron oxide nanoparticles incorporated into cellulose microspheres of two size ranges (~100 and ~700 μm) and evaluated their potential for targeted tumor cell isolation. In the smaller microspheres, magnetite-based magnetic nanoparticles (MNPs) were synthesized in situ via co-precipitation, whereas pre-synthesized MNPs were embedded into the larger microspheres. The geometrical characteristics of the resulting magnetic cellulose microspheres (MSCMNs) were assessed by confocal microscopy. Transmission electron microscopy and X-ray diffraction analyses revealed an average magnetic core size of approximately 17 nm. Magnetic properties of the MNPs within MSCMNs were characterized using a highly sensitive nonlinear magnetic response technique, and their dynamic parameters were derived using a formalism based on the stochastic Hilbert-Landau-Lifshitz equation. To evaluate their applicability in cancer diagnostics and treatment monitoring, the MSCMNs were functionalized with a TKD peptide that selectively binds membrane-associated Hsp70 (mHsp70), yielding TKD@MSCMNs. Magnetic separation enabled the isolation of tumor cells from biological fluids. The specificity of TKD-mediated binding was confirmed using Flamma648-labeled Hsp70 and compared with control alloferone-conjugated microspheres (All@MSCMNs). The ability of TKD@MSCMNs to selectively extract mHsp70-positive tumor cells was validated using C6 glioma cells and mHsp70-negative FetMSCs controls. Following co-incubation, the extraction efficiency for C6 cells was 28 ± 14%, significantly higher than that for FetMSC (7 ± 7%, <i>p</i> < 0.05). These findings highlight the potential of TKD-functionalized magnetic cellulose microspheres as a sensitive platform for tumor cell detection and isolation. Magnetic nanoparticles ; Iron oxide nanoparticles ; Nanoparticle ; Transmission electron microscopy ; Magnetite Nanoparticles ; Peptide ; Magnetite ; Cellulose ; Confocal microscopy Nanoparticle-Based Drug Delivery ; Heat shock proteins research ; Advanced Biosensing Techniques and Applications
Authors: Assouma Dagri Cyrille | Tognonvi Tohoue Monique | Seka Yapoga Jean | Yacouba Zoungranan | Souly Félix
Source: International Journal of Chemical Studies (article, 2025-11-01)
Field: Chemistry — Organic Chemistry

Development of QSPR models for the prediction of pKa values of benzoic acid and three of its derivatives based on quantum descriptors determined by DFT The dissociation constant (pKa) of acids is one of the most widely used physicochemical parameters, both in industry and in fundamental research. It allows to understand numerous chemical and biological phenomena such as polymer formation, adsorption, metabolism, distribution and biological transport. Several methods can be used to determine pKa values. This study was carried out using QSPR (Quantitative Structure-Property Relationship) modelling. Each model was developed from a series of sets of three quantum descriptors, calculated in the gaseous state at the B3LYP level with the LANL2DZ basis set, using multiple linear regression. The descriptors are the energies of the EHOMO (energy of the highest occupied molecular orbital) and ELUMO (energy of the lowest unoccupied molecular orbital) orbitals, the dipole moment, and the energy gap ?E (energy difference between EHOMO and ELUMO). Indeed, based on experimental pKa values for benzoic, fluoro-benzoic, chloro-benzoic and bromo-benzoic acids and their isomers, four reliable, efficient and robust QSPR models were developed to theoretically predict the pKa values of these acids in aqueous solution. In addition to their high predictive power for theoretical pKa values, these models offer the possibility of explaining the chemical phenomena that accompany the dissociation reaction of these acids, in which the solvent plays an important role. Quantitative structure–activity relationship ; Acid dissociation constant ; Dissociation constant ; Bond-dissociation energy ; Molecular descriptor ; Dissociation (chemistry) ; Quantum chemical ; Solvent Free Radicals and Antioxidants ; Computational Drug Discovery Methods ; Organic Chemistry Cycloaddition Reactions
Authors: Jordyn M. Markle
Source: Protein Science (article, 2025-12-28)
Field: Chemistry — Spectroscopy

Unfolding the history of protein <scp>HDX NMR</scp> I review the development of two-dimensional hydrogen-deuterium exchange (HDX) nuclear magnetic resonance (NMR) spectroscopy and highlight its importance to the study of protein structure and stability. This review presents a historical perspective beginning from the discovery of deuterium and its early uses, to the era of Linderstrøm-Lang and mechanistic studies, to the development of NMR and how the techniques came together to provide residue-level insight. I discuss recent developments, new applications, and offer a perspective about the future. Perspective (graphical) ; Nuclear magnetic resonance spectroscopy ; Protein structure ; Structural biology Molecular spectroscopy and chirality ; Chemical Reactions and Mechanisms ; Mass Spectrometry Techniques and Applications
Authors: Davide Vurro | Aris Liboà | Ilenia D’Onofrio | Giuseppe De Giorgio | Zirong Zhou | Vardan Galstyan | Yajie Qin | Xiongchuan Huang | Pasquale D’Angelo | Giuseppe Tarabella
Source: Preprints.org (preprint, 2025-05-16)
Field: Materials Science — Biomaterials

Recycled Sericin Biopolymer in Biotechnology and Bioelectronics In a world characterized by rapid industrialization and a growing population, plastic or polymeric waste handling has undergone significant transformations. Recycling has become a major strategy where silk sericin has great potential among recyclable polymers. This naturally occurring biopolymer is a sustainable and versatile material with a wide range of potential uses in biotechnology and sensing. Furthermore, preparing and studying new environmentally friendly functional polymers with attractive physicochemical properties can open new opportunities for developing next-generation materials and composites. Herein, we provide an overview of the advances in the research studies of silk sericin as a functional and eco-friendly material, considering its biocompatibility and unique physicochemical properties. The structure of silk sericin and the extraction procedures, considering the influence of preparation methods on its properties, are described. Sericin&amp;rsquo;s intrinsic properties, including its ability to cross-link with other polymers, its antioxidative capacity, and its biocompatibility, render it a versatile material for multifunctional applications across diverse fields. In biotechnology, the ability to blend sericin with other polymers enables the preparation of materials with varied morphologies, such as films and scaffolds, exhibiting enhanced mechanical strength and anti-inflammatory effects. This combination proves particularly advantageous in tissue engineering and wound healing. Furthermore, the augmentation of mechanical strength, coupled with the incorporation of plasticizers, makes sericin films suitable for the development of epidermal electrodes. Simultaneously, by precisely controlling hydration and permeability, the same material can be tailored for applications in packaging and the food industry. This work highlights the multidisciplinary and multifunctional nature of sericin, emphasizing its broad applicability. Bioelectronics ; Sericin ; Biopolymer ; Polymer science ; Nanotechnology ; Biotechnology ; Biochemical engineering ; Engineering ; Materials science ; Biology ; SILK ; Polymer ; Composite material ; Biosensor Silk-based biomaterials and applications ; Enzyme Production and Characterization ; Biochemical and Structural Characterization
Authors: R Cherry Simon | Jean‐Louis Barrat | Ludovic Berthier
Source: Physical Review X (preprint, 2025-12-23)
Field: Materials Science — Ceramics and Composites

Molecular Motion at the Experimental Glass Transition We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration and sampling. Inspired by the well-studied orthoterphenyl glass former, we construct a molecular model with an analogous triangular geometry and construct a “flip” Monte Carlo algorithm. We demonstrate that the flip Monte Carlo algorithm achieves a sampling speedup of about <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" display="inline"> <a:msup> <a:mn>10</a:mn> <a:mn>9</a:mn> </a:msup> </a:math> at the experimental glass transition temperature <c:math xmlns:c="http://www.w3.org/1998/Math/MathML" display="inline"> <c:msub> <c:mi>T</c:mi> <c:mi>g</c:mi> </c:msub> </c:math> . This allows us to systematically analyze the equilibrium structure and molecular dynamics of the model over a temperature regime previously inaccessible. We carefully compare the observed physical behavior to earlier studies that used atomistic models. In particular, we find that the glass fragility and the departure from the Stokes-Einstein relation are much closer to experimental observations. We characterize the development and temperature evolution of spatial correlations in the relaxation dynamics using both orientational and translational degrees of freedom. Excess wings emerge at intermediate frequencies in dynamic rotational spectra, and we directly visualize the corresponding molecular motion near <e:math xmlns:e="http://www.w3.org/1998/Math/MathML" display="inline"> <e:msub> <e:mi>T</e:mi> <e:mi>g</e:mi> </e:msub> </e:math> . Our approach can be generalized to a broad range of molecular geometries and paves the way to a deeper understanding of how molecular details may affect more universal physical aspects characterizing molecular liquids approaching their glass transition. Monte Carlo method ; Molecular dynamics ; Glass transition ; Relaxation (psychology) ; Fragility ; Monte Carlo molecular modeling ; Speedup ; Dynamic Monte Carlo method ; Monte Carlo algorithm Glass properties and applications ; Material Dynamics and Properties ; Adsorption, diffusion, and thermodynamic properties of materials
Authors: Benjamin Wang
Source: American journal of student research. (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

High-Performance Organic Flexible Thermoelectric Devices for Wearable Applications In recent years, thermoelectric (TE) devices have garnered increasing attention for their ability to convert waste heat into usable electrical energy, offering a pathway toward enhanced energy efficiency and reduced carbon emissions. Among various TE technologies, flexible thermoelectric generators stand out as promising candidates for powering wearable electronics and industrial Internet of Things applications due to their lightweight, compact, and maintenance-free design. Unlike conventional rigid devices, these solid-state systems can conform to diverse heat sources, enabling seamless integration into both personal and industrial environments. Compared to inorganic materials, organic TE materials present compelling advantages for room-temperature and flexible energy harvesting. In this study, we investigate the thermoelectric performance of films composed of poly(3,4-ethylenedioxythiophene):pol y(styrenesulfonate) blended with graphene nanoplatelets. The maximum power factor of ~12 ± 1.3 µW/ mK2 is achieved for unsintered films at room temperature. Additionally, an in-plane device prototype was developed, achieving a maximum open circuit voltage of 5.1 mV under a temperature gradient of 15 K. These findings underscore the potential of organic thermoelectric materials for next-generation flexible and wearable energy solutions. Thermoelectric effect ; Materials science ; Electronics ; Thermoelectric materials ; Wearable computer ; Wearable technology ; USable ; Thermoelectric generator ; Energy harvesting ; Electric potential energy ; Nanotechnology ; Engineering physics ; Electrical engineering ; Process engineering ; Optoelectronics ; Energy (signal processing) ; Computer science ; Embedded system ; Engineering Advanced Thermoelectric Materials and Devices ; Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Stefania Patti | S.A. De Rose | Michail N. Isupov | Ilaria Magrini Alunno | Sergio Riva | Erica Elisa Ferrandi | Jennifer A. Littlechild | Daniela Monti
Source: Applied Microbiology and Biotechnology (article, 2025-08-12)
Field: Materials Science — Materials Chemistry

Functional and structural insights into a thermostable (S)-selective amine transaminase and its improved substrate scope by protein engineering A (S)-selective amine transaminase from a Streptomyces strain, Sbv333-ATA, is a biocatalyst showing both high thermostability with a melting temperature of 85 °C and broad substrate specificity for the amino acceptor. This enzyme was further characterized both biochemically and structurally. The Sbv333-ATA is stable in the presence of up to 20% (v/v) of the water-miscible cosolvents methanol, ethanol, acetonitrile, and dimethyl sulfoxide, and in biphasic systems with petroleum ether, toluene, and ethyl acetate as an organic phase. The enzyme showed also a good activity toward different amino donors, such as (S)-methylbenzylamine and 2-phenylethylamine, aliphatic mono- and di-amines, like propylamine and cadaverine, and selected amino acids. However, more sterically hindered aromatic amines were not accepted. Based on the knowledge of the three-dimensional structures obtained, a rational approach to site specific mutagenesis was carried out to broaden the substrate specificity of Sbv333-ATA. The mutant W89A showed the highest activity toward bulky amines as substrates, such as the diaromatic compound 1,2-diphenylethylamine. The 3D structures of the holo and inhibitor gabaculine bound forms of native Sbv333-ATA, and holo W89A and F61C mutants were determined at high resolutions of 1.49, 1.24, and 1.31 (both mutants) Å, respectively. These structures were important for revealing further details of the active site binding pockets of the Sbv333-ATA and its mechanism. KEY POINTS: • Sbv333-ATA is a highly thermostable transaminase with a broad substrate scope. • Sbv333-ATA remains active in various organic cosolvents and biphasic systems. • Mutant W89A expands substrate range to accept bulky diaromatic amines. Protein engineering ; Scope (computer science) ; Substrate (aquarium) ; Substrate specificity ; Amine gas treating ; Biochemistry ; Chemistry ; Transaminase ; Directed evolution ; Computational biology ; Combinatorial chemistry ; Biology ; Enzyme ; Computer science ; Organic chemistry ; Gene Enzyme Structure and Function ; Amino Acid Enzymes and Metabolism ; Cancer Research and Treatments