jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Maria-Beatrice Coltelli | Vito Gigante | Laura Aliotta | Andrea Lazzeri
Source: CINECA IRIS Institutial research information system (University of Pisa) (article, 2025-01-01)
Field: Materials Science — Biomaterials

Protecting perishable food by using renewable and biodegradable polyester films The growing need to reduce food loss and environmental pollution has intensified researchinto sustainable packaging solutions, particularly in regions like the Mediterranean, whichproduce large quantities of perishable food. Biobased and compostable polymers offer apromising alternative to conventional fossil-derived plastics, supporting carbon neutrality andcircular economy principles. However, their barrier properties often fall short of those requiredfor effective food preservation. This study investigates the potential of poly(lactic acid) (PLA) andpoly(butylene succinate-co-adipate) (PBSA) blends to enhance the performance of compostablefilms for packaging perishable liquid and semi-liquid foods. This study considers that aPLA/PBSA 60/40 blend was developed and evaluated for its mechanical and barrier properties, demonstrating improved flexibility, impact resistance, home-compostability and industrial recyclability. Then, by using a mini-extruder, various PLA/PBSA formulations, includingnanostructured fillers like clay and talc, were produced and tested for their melt fluidity. Thenthematerials were used to prepare films that were tested for their ability to retain liquid whey over time. Infrared spectroscopy and analysis of morphology by Scanning Electron Microscopy wereemployed to assess surface and bulk characteristics of films. Results indicated that blendcomposition significantly influenced barrier performance, with certain formulations showingenhanced resistance to mass loss. This research highlights the critical role of material composition in designing effective compostable packaging systems for perishablefoodproducts. These findings have implications in preservation of perishable foods that may includeMediterranean fruits such as strawberries, dates, and tangerines. In fact, the development of such biobased films could contribute to reduce food waste and extending shelf life, aligningwithenvironmental sustainability goals. Food packaging ; Renewable energy ; Polyester ; Sustainability ; Environmental pollution ; Polymer ; Renewable resource ; Carbon fibers Nanocomposite Films for Food Packaging ; Natural Fiber Reinforced Composites ; biodegradable polymer synthesis and properties
Authors: S. Ganesan | S. Tripathy | J. Guntaj | Nandagopal Kaliappan | Beemkumar Nagappan | Devanshu J. Patel | Priya K. Kamakshi
Source: Materials for Renewable and Sustainable Energy (article, 2025-08-23)
Field: Materials Science — Materials Chemistry

Advancements in electrocatalytic technologies for metal-supported solid oxide fuel cells: enhancing efficiency and durability for biofuel-powered mobility applications Abstract This review critically evaluates recent advancements in electrocatalytic technologies aimed at enhancing the efficiency of metal-supported Solid Oxide Fuel Cells (SOFCs) for biofuel-powered mobility applications. The study aims to elucidate the impact of these innovations on the performance, durability, and stability of SOFCs in transportation and portable energy systems. By integrating experimental findings, computational simulations, and practical applications, this work highlights the pivotal role of advanced electrocatalysts in optimizing SOFC functionality. Key developments, such as the incorporation of perovskite-based materials and exsolved nanoparticle catalysts, have demonstrated remarkable improvements in electrochemical performance and operational longevity. Specifically, lanthanum-strontium cobalt ferrite (LSCF)-based cathodes demonstrated a 30% increase in power output and a 25% enhancement in long-term stability under biofuel operating conditions. Furthermore, computational modeling has played a crucial role in refining catalyst designs, achieving a 45% reduction in degradation rates. These advancements underscore the potential of biofuel-driven SOFCs as a sustainable energy solution for transportation. However, future research must address challenges related to scalability, cost-effectiveness, and economic competitiveness to fully realize their practical implementation. Durability ; Biofuel ; Fuel cells ; Oxide ; Materials science ; Business ; Waste management ; Environmental science ; Engineering ; Chemical engineering ; Metallurgy ; Composite material Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Electrocatalysts for Energy Conversion
Authors: B. Blagoev | Borislava Georgieva | A. Paskaleva | Ivalina Avramova | Peter Tzvetkov | K. Starbova | N. Starbov | Krastyo Buchkov | Vladimir Mehandzhiev | L. Slavov | Penka Terziyska | D. Spassov
Source: Coatings (article, 2025-09-02)
Field: Materials Science — Materials Chemistry

Characterization of Submicron Ni-, Co-, and Fe-Doped ZnO Fibers Fabricated by Electrospinning and Atomic Layer Deposition Hollow coaxial double-shell submicron fibers were fabricated by combining electrospinning and atomic layer deposition (ALD). Polyvinyl alcohol (PVA) fibers were electrospun to serve as templates for the subsequent atomic layer deposition (ALD) of ZnO doped with transition metals (TM: Ni, Co, and Fe). An inner shell of amorphous Al2O3 was first deposited at low-temperature ALD to protect the polymer template. The PVA core was then removed through high-temperature annealing in air. Finally, a top shell of TM-doped ZnO was deposited at an elevated temperature within the ALD window for ZnO. The morphology, microstructure, elemental composition, and crystallinity of these submicron hollow double-shell fibers were thoroughly investigated using scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS). Atomic layer deposition ; Electrospinning ; Materials science ; Characterization (materials science) ; Layer (electronics) ; Deposition (geology) ; Doping ; Chemical engineering ; Nanotechnology ; Composite material ; Optoelectronics ; Polymer ZnO doping and properties ; Electrospun Nanofibers in Biomedical Applications ; Supercapacitor Materials and Fabrication
Authors: Andrew Falkowski | Taylor D. Sparks
Source: Digital Discovery (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Mutual information informed novelty estimation of materials along chemical and structural axes Using mutual information to analyze inter-material distances, this work presents a parameter-free approach to quantify material novelty along chemical and structural axes through data-driven similarity criteria. Novelty ; Estimation ; Mutual information ; Computer science ; Artificial intelligence ; Information retrieval ; Psychology ; Engineering ; Social psychology ; Systems engineering Machine Learning in Materials Science
Authors: Tina Torabi | Timon S. Gutleb | Christoph Ortner
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Chemistry — Spectroscopy

Fast Automatically Differentiable Matrix Functions and Applications in Molecular Simulations Differentiable function ; Matrix (chemical analysis) ; Computer science ; Biological system ; Chemistry ; Mathematics ; Pure mathematics ; Chromatography ; Biology Advanced NMR Techniques and Applications ; Molecular spectroscopy and chirality ; Protein Structure and Dynamics
Authors: Suman Chakraborty | B.B. Nayak | Baisali Kundu | Purbasha Ray | Sachin Kumar | Praveen Kumar | Avinash Patsha | Rohit Medwal | Puneet A. Murthy | Bernhard Urbaszek | Prasana K. Sahoo
Source: npj 2D Materials and Applications (article, 2025-11-13)
Field: Materials Science — Materials Chemistry

Seamless in two dimensions: prospects of lateral heterostructures from integration to quantum devices Lateral heterostructures of two-dimensional (2D) transition metal dichalcogenides feature atomically sharp, covalently stitched 1D interfaces that enable direct band-to-band coupling. This perspective highlights their unique ability to control quasiparticles, excitons, and spins, with implications for optoelectronics, excitonic and valleytronic devices, tunneling field-effect transistors, neuromorphic computing, spintronics, and quantum circuits. It also outlines challenges in scalable synthesis, interface engineering, and 2D–3D integration, charting paths toward future quantum technologies. Heterojunction ; Quantum tunnelling ; Interface (matter) ; Quantum dot ; Quantum ; Neuromorphic engineering ; Perspective (graphical) 2D Materials and Applications ; Graphene research and applications ; Topological Materials and Phenomena
Authors: Lars Klemeyer | Francesco Caddeo | Tjark L. R. Gröne | Sani Y. Harouna‐Mayer | Brian Jessen | Cecilia A. Zito | Jagadesh Kopula Kesavan | Ann‐Christin Dippel | Fernando Igoa | Olivier Mathon | Pieter Glatzel | Dorota Koziej
Source: ChemRxiv (preprint, 2025-02-17)
Field: Materials Science — Materials Chemistry

Spatially Resolved In Situ HERFD-XANES studies of ZnS Nanoparticle Synthesis at the Water-Toluene Interface A two-phase synthesis has been well established for achieving precise control of nanoparticle properties. However, studying and understanding chemical transformation in such a spatially heterogeneous system is challenging. In this work, we introduce a two-phase synthesis route for ZnS nanoparticles (ZnS NPs) at the water-toluene interface. By employing spatially resolved in situ high-energy resolution fluorescence-detected X-ray absorption spectroscopy (HERFD-XAS) combined with density functional theory (DFT) calculations, we track the diffusion of Zn²⁺ species at the interface, identify key reaction intermediates, and monitor the nucleation and growth of ZnS NPs within the toluene phase. We propose the formation of a [Zn(H2O)¬6]2+ complex upon dissolving Zn(Ac)2 in water and the diffusion of Zn2+ ions from water to toluene driven by the formation of an octahedral [Zn(OA)6]2+ complex (OA = oleylamine). Furthermore, by complementing HERFD-XAS with total X-ray scattering analysis, we show the formation of an intermediate tetrahedral [Zn(SR)4]2+ complex at 60 °C and its successive transformation to non-crystalline ZnS nuclei at 80 °C and crystalline ZnS NPs starting at 100 °C. Thus, we demonstrate how in situ X-ray spectroscopy can elucidate the coordination and diffusion of Zn²⁺ ions, and, in combination with X-ray scattering studies, identify the emergence of atomic and electronic structures during the two-phase synthesis of ZnS nanoparticles. XANES ; In situ ; Toluene ; Nanoparticle ; Materials science ; Interface (matter) ; Chemical engineering ; Chemistry ; Nanotechnology ; Molecule ; Spectroscopy ; Organic chemistry ; Physics ; Engineering Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films
Authors: K.S. Ram | J.G. Dijkman | René van Roij | Jan-Willem van de Meent | Bernd Ensing | Max Welling | Daniel Cremers
Source: ArXiv.org (preprint, 2025-05-14)
Field: Materials Science — Materials Chemistry

Learned Free-Energy Functionals from Pair-Correlation Matching for Dynamical Density Functional Theory Classical density functional theory (cDFT) and dynamical density functional theory (DDFT) are modern statistical mechanical theories for modeling many-body colloidal systems at the one-body density level. The theories hinge on knowing the excess free-energy accurately, which is however not feasible for most practical applications. Dijkman et al. [Phys. Rev. Lett. 134, 056103 (2025)] recently showed how a neural excess free-energy functional for cDFT can be learned from bulk simulations via pair-correlation matching. In this article, we demonstrate how this same functional can be applied to DDFT, without any retraining, to simulate non-equilibrium overdamped dynamics of inhomogeneous densities. We evaluate this on a 3D Lennard-Jones system with planar geometry under various complex external potentials and observe good agreement of the dynamical densities with those from expensive Brownian dynamic simulations, up to the limit of the adiabatic approximation. We further develop and apply an extension of DDFT based on gradient flows, to a grand-canonical system modeled after breakthrough gas adsorption studies, finding similarly good agreement. Our results demonstrate a practical route for leveraging learned free-energy functionals in DDFT, paving the way for accurate and efficient modeling of many-body non-equilibrium systems. Limit (mathematics) ; Density functional theory ; Adiabatic process ; Brownian dynamics ; Dynamical systems theory ; Matching (statistics) ; Functional theory ; Planar Machine Learning in Materials Science ; Quantum many-body systems ; Material Dynamics and Properties
Authors: Sai Sun | Ting Kuang | Jinyong Li | Bin Zhang
Source: Macromolecular Chemistry and Physics (article, 2025-02-20)
Field: Materials Science — Biomaterials

Recent Advances in Polymer Nanofibers for Optoelectronics Applications Abstract In the contemporary era, marked by escalating environmental pollution and energy scarcities, the advancement of microscale, flexible, and wearable optoelectronic devices has become a primary area of research focus. Polymer nanofibers, notable for their extensive specific surface area, superior conductivity, and high electron mobility, have risen to prominence within this domain. These fibers now play a pivotal role in a variety of optoelectronic applications, including light‐emitting devices, photodetectors, photovoltaics, transistors, and generators, as well as in energy storage devices like supercapacitors. This review provides a comprehensive examination of the synthesis of polymer nanofibers and their applications in optoelectronics, while also discussing future developmental prospects. Nanofiber ; Materials science ; Polymer ; Nanotechnology ; Polymer science ; Polymer chemistry ; Composite material Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Hemant Arora | Atul Bandyopadhyay | Arup Samanta
Source: ArXiv.org (preprint, 2025-01-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Annealing-Induced Magnetic Modulation in Co- and Y-doped CeO2: Insights from Experiments and DFT The potential applications of dilute magnetic oxides (DMOs) in magneto-optic and spintronic devices have attracted significant attention, although understanding their magnetic behavior is complex due to intricate interactions of intrinsic defects. The present study aims to investigate the effect of different annealing environments on the magnetic properties of polycrystalline transition metal cation (Co and Y) doped CeO2 DMO with a 5% doping concentration of transition metal (TM). The objective is to investigate the defect interactions within the lattice through a comprehensive investigation involving structural characterizations, magnetic measurements, and first principle calculations. The results show that the Ar/H2 annealing environment induced more oxygen vacancies than air-annealed samples. Consequently, field-dependent magnetization measurements revealed above-room-temperature ferromagnetism (RTFM) in both un-doped and TM-doped CeO2. The ferromagnetic (FM) properties of CeO2 resulted from carrier-trapped vacancy centers facilitating exchange interactions between the spins of magnetic ions. The Langevin field profile indicated that TM-doped CeO2 formed more bound magnetic polarons (BMPs) during annealing in an Ar/H2 environment, which contributed to the enhanced ferromagnetism. Similarly, enhancement in the magnetic properties with increasing oxygen vacancies is observed through first principle calculations. This suggests the potential for optimizing the magnetic properties of DMOs through controlled annealing processes. Doping ; Annealing (glass) ; Materials science ; Modulation (music) ; Condensed matter physics ; Optoelectronics ; Metallurgy ; Physics ; Acoustics Magnetic and transport properties of perovskites and related materials ; Catalytic Processes in Materials Science ; Advanced Condensed Matter Physics
Authors: Karimov Javohir Sobirzoda
Source: American Journal Of Applied Science And Technology (article, 2025-10-01)
Field: Chemistry — Organic Chemistry

Optimization Of Reaction Conditions And Yield Enhancement In The Synthesis Of New Amide Compounds From 2-Hydroxybenzoic And 2-Methoxybenzoic Acids Via The Schotten-Baumann Method This research investigates the synthesis of novel amide derivatives from 2-hydroxybenzoic acid (salicylic acid) and 2-methoxybenzoic acid using the Schotten-Baumann method, with a focus on optimizing reaction conditions to improve yields while preserving the ortho-substituents. The study examines the preparation of acid chlorides employing oxalyl chloride catalyzed by DMF, followed by amide formation through nucleophilic acylation. Mechanisms, empirical data, and theoretical insights are analyzed, tracing the evolution from traditional aqueous base methods yielding 60-80% to advanced optimizations like controlled temperature, solvent selection, and microwave assistance achieving up to 92% efficiency with reduced by-products. Challenges such as side reactions from the hydroxy group and steric hindrance are mitigated using protective strategies or phase-transfer catalysts. Practical guidelines are offered for selecting optimal protocols based on yield, purity, scalability, and eco-friendliness, recommending the integration of DMF-catalyzed acid chloride formation with biphasic Schotten-Baumann conditions for sustainable amide synthesis in pharmaceutical applications. Amide ; Yield (engineering) ; Steric effects ; Nucleophile ; Catalysis ; Chloride ; Aqueous solution Microwave-Assisted Synthesis and Applications ; Chemical Synthesis and Analysis ; Multicomponent Synthesis of Heterocycles
Authors: Thorben Prein | W. H. O'Leary | Aikaterini Flessa Savvidou | Elchaïma Bourneix | Joonatan E. M. Laulainen
Source: ArXiv.org (preprint, 2025-11-03)
Field: Materials Science — Materials Chemistry

A Synthesizability-Guided Pipeline for Materials Discovery Computational materials discovery relies on the generation of plausible crystal structures. The plausibility is typically judged through density functional theory methods which, while typically accurate at zero Kelvin, often favor low-energy structures that are not experimentally accessible. We develop a combined compositional and structural synthesizability score which provides an accurate way of predicting which compounds can actually be synthesized in a laboratory. We use it to evaluate non-synthesized structures from the Materials Project, GNoME, and Alexandria, and identified several hundred highly synthesizable candidates. We then predict synthesis pathways, conduct corresponding experiments, and characterize the products across 16 targets, successfully synthesizing 7 of 16. The entire experimental process was completed in only three days. Our results highlight omissions in lists of known synthesized structures, deliver insights into the practical utility of current materials databases, and showcase the central role synthesizability prediction can play in materials discovery. Pipeline (software) ; Process (computing) ; Current (fluid) ; Crystal structure prediction Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Inorganic Chemistry and Materials
Authors: Himanshu Joshi | Ian Chesser | Brandon Runnels | Nikhil Chandra Admal
Source: ArXiv.org (preprint, 2025-04-23)
Field: Materials Science — Materials Chemistry

Energetics of the nucleation and glide of disconnection modes in symmetric tilt grain boundaries GBs evolve by the nucleation and glide of disconnections, which are dislocations with a step character. In this work, motivated by recent success in predicting GB properties such as the shear coupling factor and mobility from the intrinsic properties of disconnections, we develop a systematic method to calculate the energy barriers for the nucleation and glide of individual disconnection modes under arbitrary driving forces. This method combines tools from bicrystallography to enumerate disconnection modes and the NEB method to calculate their energetics, yielding minimum energy paths and atomistic mechanisms for the nucleation and glide of each disconnection mode. We apply the method to accurately predict shear coupling factors of [001] symmetric tilt grain boundaries in Cu. Particular attention is paid to the boundaries where the classical disconnection nucleation model produces incorrect nucleation barriers. We demonstrate that the method can accurately compute the energy barriers and predict the shear coupling factors for low temperature regime. Nucleation ; Disconnection ; Grain boundary ; Coupling (piping) ; Shear (geology) ; Tilt (camera) ; Elastic energy Microstructure and mechanical properties
Authors: Hela Ferjani | Bruno Poti e Silva | Faizul Azam | Yasmeen G. Abou El‐Reash | Tarek A. Yousef | Nahal Rouzbeh | Leonhard Rochels | Sabrina Disch | Sascha A. Schäfer | Axel Klein
Source: Inorganics (article, 2025-10-23)
Field: Chemistry — Organic Chemistry

Structural and Magneto-Optical Study on the Tetrahedrally Configured [CoCl2(1-allylimidazole)2] and Molecular Docking to Hypoxia-Inducible Factor-1α The Co(II) complex [CoCl2(AImd)2] (AImd = 1-allylimidazole) was reinvestigated using a combination of experimental and theoretical methods. The previously reported crystal structure was redetermined and Hirshfeld surface analysis and enrichment ratios were added showing that intermolecular H⋯Cl and π⋯π interactions are the primary forces in the crystal structure, while H⋯H interactions dominate the surface of the molecule, making it rather hydrophobic in keeping with a low solubility in water. A Quantum Theory of Atoms in Molecules (QTAIM)/Non-Covalent Interactions (NCI)-Reduced Density Gradient (RDG) analysis on a dimeric model showed that the energies V(r) of the classical H⋯Cl hydrogen bonds range from −3.64 kcal/mol to −0.75 kcal/mol and were augmented by hydrophobic H⋯C interactions of &gt;1 kcal/mol. T-dependent magnetization measurements reveal paramagnetic behavior with an effective magnetic moment of µeff = 4.66(2) µB. UV-vis absorption spectra in solution showed intense absorptions peaking at 240 nm, corresponding to intraligand π→π* transitions within the 1-allylimidazole moiety and a structured absorption around 600 nm, which is attributed to the spin-allowed d→d transitions of the high-spin Co(II) d7 ion in a distorted tetrahedral geometry. Both assignments were confirmed through TD-DFT calculations on the electronic transitions and agree with the DFT-calculated compositions of the frontier molecular orbitals. Molecular docking to hypoxia-inducible factor-1 alpha (HIF-1α) gave a docking score of −5.48 kcal/mol and showed hydrophobic⋯hydrophobic π-stacking interactions with the Ile233, Leu243, Val338, and Leu262 residues. A higher docking score of −6.11 kcal/mol and predominant hydrophobic⋯hydrophobic interactions with Trp296, His279, and Ile281 were found for HIF-1 inhibiting factor (FIH-1). Hydrogen bond ; Intermolecular force ; Density functional theory ; Molecule ; Docking (animal) ; Magnetic moment ; Crystal structure ; Absorption spectroscopy ; Crystal (programming language) Supramolecular Chemistry and Complexes ; Cancer, Hypoxia, and Metabolism ; Hemoglobin structure and function