jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Goncagül Aksaray | Mehmet Erman Mert | Başak Doğru Mert
Source: Osmaniye Korkut Ata Üniversitesi Fen Bilimleri Enstitüsü Dergisi (article, 2025-01-15)
Field: Materials Science — Materials Chemistry

DFT Approach in Corrosion Research Corrosion, degradation of materials due to environmental chemical reactions, poses significant challenges across various industries. This study emphasized the importance of Density Functional Theory (DFT) in understanding corrosion mechanisms and developing effective corrosion inhibitors. The role molecules were 1,2-dihydroxybenzene, m-guaiacol, and catechin, which were investigated via DFT analysis in order to determine their corrosion inhibition performance. Key parameters, including the energy gap (∆E), absolute electronegativity (χ), hardness (ɳ), softness (δ), and dipole moment, were analyzed to investigate their efficiency. Catechin, with its lowest ∆E, demonstrated enhanced electron-donating capabilities, indicating high inhibition performance. Additionally, electrochemical impedance spectroscopy confirmed corrosion protection efficiency for these compounds. Despite the limitations of DFT, such as computational demands and the need for accurate exchange-correlation functionals, advancements in computational methodologies and integration with experimental data can enhance its predictive power. This study highlights the importance of DFT in guiding the design of corrosion-resistant materials and emphasizes the need for interdisciplinary collaboration to refine theoretical models and validate predictions. Corrosion ; Computer science ; Materials science ; Metallurgy Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Sonia Soltani | M. Hjiri | Abdullah M. Aldukhayel | Manel Essid | Anouar Jbeli | Nouf Ahmed Althumairi
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effects of silver doping at the A-site on the structure, surface morphology, and magnetic behavior of La<sub>1−<i>x</i></sub>Ag<sub><i>x</i></sub>SrMn<sub>2</sub>O<sub>5+<i>δ</i></sub> (<i>x</i> = 0.1 and 0.2) This study explores the impact of silver substitution at the A-site on the structural, morphological, and magnetic properties of La<sub>1-<i>x</i></sub> Ag <sub><i>x</i></sub> SrMn<sub>2</sub>O<sub>5+<i>δ</i></sub> compounds, specifically for doping levels <i>x</i> = 0.1 and 0.2. The samples were synthesized using a conventional solid-state reaction method. X-ray diffraction (XRD) analysis confirmed that both compositions crystallize in a single-phase orthorhombic structure with the <i>Pnma</i> space group. Surface morphology and grain distribution were characterized <i>via</i> scanning electron microscopy (SEM), revealing microstructural changes associated with Ag doping. Temperature-dependent magnetization measurements indicate that Ag substitution leads to a reduction in overall magnetization, while the Curie temperature (<i>T</i> <sub>p</sub>), associated with the ferromagnetic-to-paramagnetic transition, remains essentially unaffected. This transition was identified from the derivative of the magnetization <i>versus</i> temperature curves. At lower temperatures, subtle anomalies in the magnetization data suggest the possible emergence of short-range antiferromagnetic interactions or charge ordering tendencies, without evidence of a distinct AFM phase transition. Magnetocaloric properties were also evaluated, showing notable variations in magnetic entropy change (-Δ<i>S</i> <sub>m</sub>) near the transition temperatures. The compounds exhibit relatively high values of relative cooling power (RCP), highlighting their potential for magnetic refrigeration applications. Doping ; Morphology (biology) ; Crystallography ; Substitution (logic) ; Materials science ; Surface (topology) ; Mineralogy ; Nanotechnology ; Chemistry ; Geometry ; Mathematics ; Computer science ; Optoelectronics ; Geology Magnetic and transport properties of perovskites and related materials ; Rare-earth and actinide compounds ; Advanced Condensed Matter Physics
Authors: Yadigar Gülseven Sıdır | İsa Sıdır
Source: Journal of Fluorescence (article, 2025-02-08)
Field: Chemistry — Physical and Theoretical Chemistry

The Optical Properties, UV-Vis. Absorption and Fluorescence Spectra of 4-Pentylphenyl 4-n-benzoate Derivatives in Different Solvents In this paper, electronic absorbance and fluorescence spectra of 4-Pentylphenyl 4-n-benzoate derivatives have been measured in 29 solvents, which are non-polar, polar protic and polar aprotic solvents, and electronic transitions that vary depending on the solvent are identified. As the solvent polarity increases, the forbidden energy difference between the frontier orbitals decreases. The statistical models in order to describe the solvent effect were derived using different solvent parameters. Quite complex and multiple absorbance transitions were observed in different solvent environments. Local fluorescence transition and intramolecular charge transfer occurred in the fluorescence spectra. Absorbance transitions are global transitions, and π*←π is the absorbance electronic transition. The frontier molecular orbitals and electrostatic potential surface were founded using quantum chemical calculations. Refractive indices were found with five different methods and forbidden energy gaps were found with the Tauc method. The forbidden energy ranges were found around 4.1 and 4.5, and the forbidden energy gap decreased as the alkyl chain became longer. All compounds can be defined as insulation materials according to the forbidden energy range. Refractive index values close to the E7 liquid crystal mixture used in liquid crystal display panels were found in the investigated liquid crystals. Chemistry ; Fluorescence ; Photochemistry ; Absorption (acoustics) ; Absorption spectroscopy ; Spectral line ; Analytical Chemistry (journal) ; Organic chemistry ; Optics Photochemistry and Electron Transfer Studies ; Photochromic and Fluorescence Chemistry ; Analytical Chemistry and Chromatography
Authors: K. Bouferrache | Mohamed A. Habila | M.A. Ghebouli | Sultan Alomairy | Faisal Katib Alanazi | Mahmudur Rahman Fatmi | B. Ghebouli
Source: Scientific Reports (article, 2025-10-23)
Field: Materials Science — Materials Chemistry

Ferromagnetic and half metallic properties of BaFeO₃ and CaFeO₃ for spintronic applications First-principle calculations were conducted using the Wien2k code with the GGA, mBJ-GGA, and PBE0 (HSE06) functionals. The optimized lattice constants for the cubic unit cells of CaFeO<sub>3</sub> and BaFeO3 closely match the experimental values of 3.77 Å and 3.971 Å, respectively. The band structures and densities of states obtained with the mBJ-GGA method, along with the integer magnetic moment of 4 µB per unit cell, confirm the half-metallic nature of BaFeO<sub>3</sub> and CaFeO<sub>3</sub> in the spin-up channel. Both compounds, characterized by high symmetry, are more stable in the ferromagnetic half-metallic phase. For mBJ-GGA and YS-PBE0(HSE06) functionals, the materials under study are spin-gapless semiconductors. Hybridization of O-2p orbital with Fe-3d state in the upper valence band for spin-upmakes BaFeO<sub>3</sub>and CaFeO<sub>3</sub>as metallic materials. BaFeO<sub>3</sub> and CaFeO<sub>3</sub> exhibit large absorption coefficient 350 × 10<sup>4</sup> cm<sup>-1</sup> and 500 × 10<sup>4</sup> cm<sup>-1</sup> in the ultraviolet range, which can be attributed to the infrared phonon mode. The observed refractive index below 1 at the ultraviolet energy is a sign that these materials become superluminal. Furthermore, phonon dispersion calculations revealed the absence of imaginary frequencies across the Brillouin zone, confirming the dynamical stability of both perovskites and reinforcing their suitability for spintronic and optoelectronic applications. Spintronics ; Ferromagnetism ; Brillouin zone ; WIEN2k ; Phonon ; Formula unit ; Band gap ; Magnetic moment ; Lattice constant Magnetic Properties and Synthesis of Ferrites ; Magnetic Properties of Alloys ; Magnetic and transport properties of perovskites and related materials
Authors: Aamna Hameed | Kamran A. Khan
Source: Advanced Materials Technologies (article, 2025-10-30)
Field: Materials Science — Polymers and Plastics

Two‐Way Shape Memory Polymer Composite Gripper for Adaptive Robotic Applications Abstract Shape memory polymers (SMPs) have attracted significant research interest in robotic applications due to their tunable thermomechanical properties and ability to change shape and recover their original form upon exposure to external stimuli, primarily temperature. One‐way SMPs require reprogramming for each cycle, whereas two‐way SMPs (2W‐SMP) intrinsically exhibit shape memory behavior without additional programming. This study develops a cross‐linked polycaprolactone/dicumyl peroxide (PCL/DCP) based 2W‐SMP composite. The thermomechanical and thermal properties are characterized using dynamic mechanical analysis (DMA) and differential scanning calorimetry (DSC). To create a freestanding 2W‐SMP capable of shape change and recovery solely through temperature variations, without relying on external loads for actuation, the SMP is embedded in a low‐stiffness elastomeric matrix. The resulting composite material exhibits an intrinsic two‐way shape memory effect, enabling reversible shape transformations during heating and cooling cycles. The one‐way and two‐way shape memory behaviors are systematically investigated using DMA. The one‐way shape memory effect demonstrated exceptional shape fixity and strain recovery values of 96% and 96.8%, respectively, confirming the material's ability to fix a temporary shape and recover its permanent form upon external stimulus. The practical potential of the 2W‐SMP is demonstrated by testing it as a gripper device, which exhibited repeatable opening and closing responses during heating and cooling cycles, illustrating its reversible shape transformations and durability over multiple actuation cycles. Shape-memory alloy ; Shape-memory polymer ; Elastomer ; Shape change ; Composite number ; Differential scanning calorimetry ; Work (physics) Polymer composites and self-healing ; Advanced Materials and Mechanics ; Soft Robotics and Applications
Authors: Robiatul Adawiyah | Yulizah Hanifah | Neza Rahayu Palapa
Source: Journal of Ecological Engineering (article, 2025-03-16)
Field: Chemistry — Analytical Chemistry

Analysis Congo Red Dye adsorption on hydrochar and nano-Hydrochar from Areca catechu: Synthesis, characterization, and comparative study Industrial wastewater containing dyes like Congo red poses serious environmental and health risks due to its high toxicity, resistance to conventional treatments, and stability under environmental conditions.Adsorption has emerged as a promising alternative for dye removal due to its simplicity, cost-effectiveness, and sustainability.In this study, hydrochar (HC) and nano-hydrochar (nano-HC) were synthesized from Areca catechu (betel nut husk) and evaluated for their ability to adsorb Congo red.High-energy milling was applied to reduce the hydrochar to nanoscale, significantly enhancing its surface area, active site availability, and adsorption efficiency.Nano-HC demonstrated a maximum adsorption capacity of 596.617 mg/g, surpassing HC (356.132mg/g) and raw Areca husk (128.654mg/g).The adsorption process followed pseudo-second-order kinetics and Langmuir isotherm models, indicating chemisorption and monolayer adsorption behavior.The findings highlight the potential of Areca catechu-derived nano-HC as an eco-friendly, cost-effective adsorbent for dye-contaminated wastewater treatment.This study emphasizes the importance of sustainable biomass utilization and advances in particle engineering for environmental remediation. Catechu ; Areca ; Congo red ; Adsorption ; Characterization (materials science) ; Chemistry ; Nano- ; Materials science ; Nanotechnology ; Organic chemistry Dye analysis and toxicity
Authors: Theodore Maranets | Evan Wallace Doe | Yan Wang
Source: ArXiv.org (preprint, 2025-01-28)
Field: Materials Science — Materials Chemistry

Role of interface mixing on coherent heat conduction in periodic and aperiodic superlattices Superlattices (SLs) can induce phonon coherence through the periodic layering of two or more materials, enabling tailored thermal transport properties. While most theoretical studies assume atomically sharp, perfect interfaces, real SLs often feature atomic interdiffusion spanning approximately a single atomic layer or more. Such interface mixing can significantly influence phonon coherence and transport behavior. In this study, we employ atomistic wave-packet simulations to systematically investigate the effects of interface mixing on coherent heat conduction. Our analysis identifies two competing mechanisms that govern phonon transport across mixed interfaces: (1) Interface mixing disrupts coherent mode-conversion effects arising from the interface arrangement. (2) The disorder enhances the potential for interference events, generating additional coherent phonon transport pathways. The second mechanism enhances the transmission of Bragg-reflected modes in periodic SLs and most phonons in aperiodic SLs, which otherwise lack coherent mode-conversion in perfect structures. Conversely, the first mechanism dominates in periodic SLs for non-Bragg-reflected modes, where transmission is already high due to substantial mode-conversion. These findings provide insights into the interplay between interface imperfections and phonon coherence. Aperiodic graph ; Superlattice ; Mixing (physics) ; Thermal conduction ; Interface (matter) ; Condensed matter physics ; Materials science ; Physics ; Mathematics ; Thermodynamics ; Quantum mechanics ; Combinatorics ; Molecule Solidification and crystal growth phenomena ; Quasicrystal Structures and Properties ; Material Dynamics and Properties
Authors: Nagireddy Poluri | Creston Singer | David Salas‐de la Cruz | Xiao Hu
Source: Polymers (article, 2025-08-07)
Field: Materials Science — Biomaterials

Tuning Corn Zein-Chitosan Biocomposites via Mild Alkaline Treatment: Structural and Physicochemical Property Insights This study investigates the structural and functional enhancement of corn zein-chitosan composites via mild alkaline treatment to develop biodegradable protein-polysaccharide materials for diverse applications. Films with varying zein-to-chitosan ratios were fabricated and characterized using Fourier-transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and scanning electron microscopy (SEM). Both untreated and sodium hydroxide (NaOH)-treated films were evaluated to assess changes in physicochemical properties. FTIR analysis revealed that NaOH treatment promoted deprotonation of chitosan's amine groups, partial removal of ionic residues, and increased deacetylation, collectively enhancing hydrogen bonding and resulting in a denser molecular network. Simultaneously, partial unfolding of zein's α-helical structures improved conformational flexibility and strengthened interactions with chitosan. These molecular-level changes led to improved thermal stability, reduced degradation, and the development of porous microstructures. Controlled NaOH treatment thus provides an effective strategy to tailor the physicochemical properties of zein-chitosan composite films, supporting their potential in sustainable food packaging, wound healing, and drug delivery applications. Thermogravimetric analysis ; Chitosan ; Differential scanning calorimetry ; Fourier transform infrared spectroscopy ; Chemical engineering ; Materials science ; Thermal stability ; Sodium hydroxide ; Biopolymer ; Polymer chemistry ; Chemistry ; Nuclear chemistry ; Polymer ; Composite material Nanocomposite Films for Food Packaging ; Polymer Surface Interaction Studies ; Electrospun Nanofibers in Biomedical Applications
Authors: Xuhong Mu | Xue Bian | Yuting Bai | M. Zha | Yu Huang | Jing Wei
Source: Catalysts (article, 2025-11-06)
Field: Materials Science — Materials Chemistry

Research Progress on Zeolite-Type High-Temperature NH3-SCR Catalysts Gas turbines operate at exhaust gas temperatures exceeding 500 °C. Vanadium-based catalysts encounter challenges in NH3-SCR denitrification due to vanadium volatilization and titanium dioxide support phase transition at high temperatures. This restricts the effective denitrification temperature range to 300~400 °C, falling short of gas turbine denitrification requirements. Zeolite-supported catalysts, known for their high specific surface area, abundant acid sites, and stable framework structure, demonstrate superior catalytic activity and hydrothermal stability at high temperatures. This review synthesizes recent advancements in high-temperature catalysts utilizing ZSM-5, Beta, SSZ-13, and SAPO-34 zeolites as supports. It elucidates the interaction mechanisms between active components (e.g., transition metals Fe, Cu, W, rare earth elements) and zeolite supports. Furthermore, it examines variations in denitrification performance through the lens of the high-temperature NH3-SCR reaction mechanism, offering valuable insights for high-temperature denitrification catalyst development. Denitrification ; Catalysis ; Volatilisation ; Phase (matter) ; Rare earth ; Vanadium Catalytic Processes in Materials Science ; Industrial Gas Emission Control ; Ammonia Synthesis and Nitrogen Reduction
Authors: Alireza Rafieerad | Ahmad Amiri
Source: Advanced Healthcare Materials (article, 2025-09-04)
Field: Materials Science — Materials Chemistry

Guides for Developing Hundreds of Novel Chiral MXenes and MBenes Nanosheets/Quantum Dots for Next‐Generation Chiral Engineered Biomaterials Applications The development and multiple bio-applications of chiral MXene nanosheets and derived quantum dots-based heterostructures as next-generation plant biostimulants are recently reported in Small for the first time. This chirality-induction came at a critical juncture in the field, as the safety efficacy of synthetic low-dimensional materials, including MXenes, challenges their clinical, agricultural, and environmental translatability. Using a rational surface engineering and structural-modification strategy, distinct left- or right-handed chiral MXenes are developed. These tailored asymmetric MXenes inherently leverage desirable durability, long-term biocompatibility, and multifunctional bioactivities. Chirality, as a natural biological specification of living organisms and most bio-macromolecules, plays a pivotal role in their cellular functions, interactions, enzyme-substrate recognition, protein folding, genetic encoding, and immune-related mechanisms. Chiral engineering of nanomaterials has set paradigms to open up avenues of studies toward designing numerous novel chiral MXenes and MBenes. Here, this innovative perspective presents a roadmap for periodic development of chiral MXenes/MBenes of diverse chemical compositions and forms. In particular, prospective vacancies and step-by-step guides for constructing hundreds of different MXene/MBene formulations are proposed through diverse chiral-active sources. Induced chirality is anticipated to relatively enhance the properties and biocompatibility of their original materials. It paves the way for extending and optimizing this nano-biotechnology to more effectively activate, regulate, or control biological responses. These prospects are anticipated to cover antimicrobial coating, immune modulation, tissue engineering, drug delivery, cancer treatments, cell therapies, organ-transplant rejection prevention, and other healthcare/diagnostic aspects of electrochemically active-nanomaterials in bio-tracking, wearable bioelectronics, and biomedical sensors. The basic predictions of their toxicity behaviors across various biological settings are also discussed, and their bio-properties are speculated on to prioritize design recommendations and strategize the possible chiral-functionalization challenges. MXenes ; Nanotechnology ; Chirality (physics) ; Materials science ; Biocompatibility ; Rational design ; Nanomedicine ; Nanomaterials ; Nanoparticle ; Physics ; Chiral symmetry breaking ; Symmetry breaking MXene and MAX Phase Materials ; Graphene and Nanomaterials Applications ; Advanced biosensing and bioanalysis techniques
Authors: Mariam Abdallah
Source: International Journal of Computational Methods and Experimental Measurements (article, 2025-11-24)
Field: Materials Science — Materials Chemistry

Three-Dimensional Multiphysics Simulation Coupled with Machine-Learning Surrogate Modeling for Thickness Optimization in Perovskite Solar Cells Perovskite solar cells (PSCs) continue to advance toward higher efficiencies, yet the geometrical design of functional layers remains a critical bottleneck for device optimization and manufacturability.This work establishes a hybrid physics-data framework that integrates three-dimensional finite-element modeling with machine-learningbased surrogate prediction to accelerate PSC thickness optimization.A full 3D COMSOL Multiphysics model was developed to resolve charge-transport behavior, spatial electric fields, and recombination profiles within TiO2/MAPbI3/Spiro-OMeTAD architectures.Systematic variations in electron transport layer (ETL), perovskite absorber, and hole transport layer (HTL) thicknesses reveal that device power conversion efficiency (PCE) is governed by a trade-off between optical absorption, interface recombination, and resistive losses.A multi-layer perceptron regressor was trained using simulation data and achieved strong predictive fidelity (R 2 0.98) with a mean absolute error below 0.3%.The resulting surrogate model rapidly identifies optimal structural configurations without requiring additional high-cost simulations, demonstrating a reduction of design time by more than an order of magnitude.The proposed workflow provides a transferable route toward digital-twin-driven photovoltaic design and offers practical guidance for high-performance PSC engineering with reduced material consumption and enhanced computational efficiency. Multiphysics ; Perovskite (structure) ; Work (physics) ; Finite element method ; Coupling (piping) Machine Learning in Materials Science ; Perovskite Materials and Applications ; Chemical and Physical Properties of Materials