jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Celeste Solís Martínez | José Alberto Galicia-Aguilar | Eva Águila Almanza | Maribel López-Badillo | Ventura Rodríguez-Lugo
Source: Polymer Bulletin (article, 2025-08-05)
Field: Materials Science — Biomaterials

Effect of citric acid crosslinking on the physicochemical and permeation properties of chitosan membranes for diclofenac separation Abstract We have carried out the formation of chitosan membranes as flat films by solvent evaporation method to determine the aqueous diclofenac (DCF) permeation. Chitosan was extracted from shrimp skeletons, with molecular weight of 560 kDa determined by viscometry and deacetylation degree of 85% determined by FTIR. Membranes were crosslinked with citric acid at different weight fractions and characterized using techniques such as FTIR, SEM, TGA and DSC. The FTIR demonstrated the link formation because of the crosslinking reaction. The vibration at 1620 cm −1 associated with the primary amines (NH 2 ) in chitosan loses its intensity in membrane crosslinked samples indicating the crosslink of the polymer. The thermal stability of the membranes increases by crosslinking reaction, as thermal characterizations by TGA reveal. Moreover, the energy absorption quantified by DSC increased as citric acid concentration increases, evidencing the formation of crosslinked points. In this context, the swelling factor $$\left( {S_{f} } \right)$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mfenced> <mml:msub> <mml:mi>S</mml:mi> <mml:mi>f</mml:mi> </mml:msub> </mml:mfenced> </mml:math> in water varies inversely to citric acid weight fraction, and $$S_{f}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>S</mml:mi> <mml:mi>f</mml:mi> </mml:msub> </mml:math> is between 1.41 and 1.17, which can be considered as a low ratio. Membranes were evaluated in the liquid phase permeation of NaCl, used as a probe molecule where permeability decreases as the inlet pressure increases. Then, membranes were evaluated in the aqueous diclofenac permeation, where increasing the DCF concentration, the permeability decreases. Rejection factor evaluated for both NaCl and DCF permeation was higher to 90% demonstrating that membranes can separate diclofenac from water. SEM images exhibit diclofenac crystals retained in the upper side of the membrane. Characterizations carried out in samples after permeation tests show that diclofenac interacts with the membrane by slightly shifting of the characteristic vibrations of functional groups associated with DCF in FTIR, by an endothermic broad absorption from 165 to 180 °C in DSC and degradation temperature of the sample in TGA. Crosslinked membranes can retain diclofenac, so the permeated water has a high purity. Permeation ; Citric acid ; Chitosan ; Membrane ; Diclofenac ; Chemistry ; Chemical engineering ; Polymer chemistry ; Materials science ; Chromatography ; Organic chemistry Nanocomposite Films for Food Packaging ; Polymer Surface Interaction Studies ; Ionic liquids properties and applications
Authors: Andrey S. Tyutyunik | A. S. Mazinov | Pavel A. Varagushin | Alexander E. Lisichnikov | Elena Braga | Alexey Gusev
Source: Radioelectronics Nanosystems Information Technologies (article, 2025-10-21)
Field: Materials Science — Materials Chemistry

Study of Luminescent and Resistive Properties of Thin Films Based on Copper(I) Iodide This work presents a study of the electrophysical and luminescent properties of thin films of 2-(4-pyridyl)-5-phenyl-1,3,4-oxadiazolium (triphenylphosphine) copper iodide, aimed at evaluating its practical applications in the semiconductor industry. Photoluminescence spectra of Cu(I)-PPh3 were recorded in the yellow-orange region within the wavelength range of 510 to 740 nm, with a quantum yield of 55.84%. Additionally, the study investigates the dependence of current passing through resistive structures based on these thin films on relative air humidity and evaluates the response time of these structures. It is shown that as relative humidity increases from 30% to 90%, conductivity rises from 1.5 mS to 5.2 mS, with a response time not exceeding 20 seconds. Resistive touchscreen ; Thin film ; Relative humidity ; Photoluminescence ; Conductivity ; Luminescence ; Semiconductor ; Copper Luminescence Properties of Advanced Materials
Authors: Ersyzario Edo Yunata | Angga Dito Fauzi | Khoirunnisa Qoulan Aziza | Priscelia Arie Novita | Dian Meilanita Edi Sayom | Novita Aulia Rafi | Nabilah Mufidah
Source: ArXiv.org (preprint, 2025-12-16)
Field: Materials Science — Materials Chemistry

Spectroscopic Ellipsometry for Two-Dimensional Materials: Methods, Optical Modeling, and Emerging Phenomena Spectroscopic ellipsometry (SE) has emerged as a powerful and non-destructive optical characterization technique for probing the complex dielectric properties of two-dimensional (2D) materials. This review provides a comprehensive overview of ellipsometric methods applied to atomically thin and multilayer van der Waals materials, including graphene, transition metal dichalcogenides, and other emerging 2D systems. We discuss experimental configurations, optical modeling strategies, and challenges associated with reduced dimensionality, anisotropy, and substrate effects. Advanced techniques such as Mueller matrix ellipsometry are highlighted for their capability to resolve in-plane and out-of-plane dielectric tensor components in anisotropic and low-symmetry materials. Furthermore, we review recent discoveries enabled by ellipsometry, including extreme optical anisotropy, hyperbolic dispersion, and tunable plasmonic responses in multilayer 2D materials. These findings establish spectroscopic ellipsometry as an essential tool for both fundamental studies and photonic device engineering based on two-dimensional materials. Ellipsometry ; Refractive index ; Dielectric ; Plasmon ; Substrate (aquarium) ; Mueller calculus ; Characterization (materials science) ; van der Waals force 2D Materials and Applications ; Plasmonic and Surface Plasmon Research ; Graphene research and applications
Authors: Akhil S. Nair | Lucas Foppa | Matthias Scheffler
Source: ArXiv.org (preprint, 2025-04-29)
Field: Materials Science — Materials Chemistry

Materials Database from All-electron Hybrid Functional DFT Calculations Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient approximation (GGA) for electron exchange and correlation. This limits the reliability of these databases, as well as the artificial intelligence (AI) models trained on them, for certain classes of materials and properties which are not well described by GGA. In this paper, we describe a database of 7,024 inorganic materials presenting diverse structures and compositions generated using hybrid functional calculations enabled by their efficient implementation in the all-electron code FHI-aims. The database is used to evaluate the thermodynamic and electrochemical stability of oxides relevant to catalysis and energy related applications. We illustrate how the database can be used to train AI models for material properties using the sure-independence screening and sparsifying operator (SISSO) approach. Density functional theory ; Stability (learning theory) ; Hybrid functional ; Reliability (semiconductor) ; Code (set theory) ; Operator (biology) Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Balakrishnan Subeshan | Eylem Asmatulu
Source: Research Square (preprint, 2025-11-18)
Field: Materials Science — Biomaterials

Data-Driven Prediction and Optimization of Electrospun Nanofibrous Scaffold Diameters for Tissue Engineering Applications Using Machine Learning and Genetic Algorithms Electrospinning ; Gradient boosting ; Boosting (machine learning) ; Fiber ; Polyvinyl alcohol ; Mean squared error ; Segmentation ; Process (computing) Electrospun Nanofibers in Biomedical Applications ; Scientific and Engineering Research Topics ; Machine Learning in Materials Science
Authors: Xiuru Xu | Changfa Huang
Source: Sensors (article, 2025-10-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Molecular Design of Benzothiadiazole-Fused Tetrathiafulvalene Derivatives for OFET Gas Sensors: A Computational Study Due to their unique advantages-such as small size, easy integration, flexible wearability, low power consumption, high sensitivity, and material designability-organic field-effect transistor (OFET) gas sensors have significant application potential in fields such as environmental detection, smart healthcare, robotics, and artificial intelligence. Benzothiadiazole fused tetrathiafulvalenes (TTF) are promising organic semiconductor candidates due to their abundant S atoms and planar π-π conjugation skeletons. We designed a series of derivatives by side-chain modification, and conducted systematic computations on TTF derivatives, including reported and newly designed materials, to analyze how geometric factors affect the charge transport properties of materials at the PBE0/6-311G(d,p) level. The frontier molecular orbitals (FMOs) and reorganization energy indicate that the designed derivatives are promising candidates for organic semiconductor sensing materials. Furthermore, theoretical calculations reveal that the designed TTF derivatives are sensitive to gases like NH<sub>3</sub>, H<sub>2</sub>S, and SO<sub>2</sub>, indicating organic field-effect transistors (OFETs) with gas-sensing functions. Tetrathiafulvalene ; Organic semiconductor ; Organic field-effect transistor ; Transistor ; Planar ; Semiconductor ; Field-effect transistor ; Molecular orbital ; Charge carrier Organic and Molecular Conductors Research ; Perovskite Materials and Applications ; Gas Sensing Nanomaterials and Sensors
Authors: Eliasson, Kasper
Source: KTH Publication Database DiVA (KTH Royal Institute of Technology) (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Scalable Fabrication of Structured Covalent Organic Frameworks for Chemical Separation Large-scale chemical separations underpin modern industry yet consume 10–15% of global energy, driving the need to replace thermal operations with membrane- and sorbent-based alternatives of higher efficiency. This thesis advances covalent organic frameworks (COFs) toward practical deployment by focusing on scalable fabrication and processing routes that preserve performance while enabling industrial integration. The intrinsic advantages of COFs—uniform porosity, tunability, and stability—are outlined alongside application-driven requirements for separation materials and processes. For membranes, this entails ultrathin, defect-free active layers on robust supports compatible with continuous manufacturing; for sorbents, it requires short diffusion pathways, macroscopic structure, and low-cost, high-throughput fabrication. A critical survey of fabrication strategies identifies nanosheet assembly and support-infusion liquid–liquid interfacial polymerization as promising continuous routes for COF membranes, while highlighting time and footprint reduction as key issues for structured COF sorbent fabrication. Two novel, scalable fabrication strategies are introduced: (i) a precursor-casting method yielding continuous sub-micron β-ketoenamine COF films, adapted to manufacture thin-film composite membranes on polymeric substrates; and (ii) a gel-based approach for imine and β-ketoenamine COFs, producing hierarchically porous sorbents with rapid adsorption kinetics. To enable robust membrane evaluation, a low-cost pressure-driven filtration system was designed and constructed to support extended nanofiltration studies. The findings suggest that near-term industrial impact is most likely in organic-solvent nanofiltration and selective metal-ion adsorption, where COFs’ robustness and modularity provide distinct benefits. Practical constraints—including monomer cost, solvent use, and heating requirements—are examined with potential mitigation pathways. Collectively, the results outline design and manufacturing considerations that chart a pragmatic route from laboratory scale to industrial implementation of COF membranes and sorbents. Fabrication ; Nanofiltration ; Scalability ; Interfacial polymerization ; Modularity (biology) ; Membrane ; Covalent organic framework Covalent Organic Framework Applications ; Membrane Separation Technologies ; Pickering emulsions and particle stabilization
Authors: Alejandro Rodríguez‐Martínez | Jochem Nelen | Miguel Carmena‐Bargueño | Carlos Martínez-Cortés | Horacio Pérez‐Sánchez
Source: ChemRxiv (preprint, 2025-06-03)
Field: Chemistry — Spectroscopy

STELLAR Enables CPU-Based Fragment Docking and Reconstruction of Large Peptides Without AI Assistance Docking methods have improved significantly with AI optimization and systematic exploration of parameter configurations within docking software. However, docking large molecules like peptides remains challenging. Existing tools struggle with accuracy and efficiency for peptides of larger lengths, and generative AI approaches still lack robust ranking metrics and the performances could be suboptimal. To address this, we developed STELLAR (Score-Tuning for Efficient ranking of Large Ligands using an Accurate and Refined docking configuration), a workflow able to process docking for peptides longer than 10 residues. STELLAR implements a fragment-based blind docking (FBD) strategy, which decomposes peptides into smaller units for individual docking and subsequent recomposition into full-length structures. Built on the MetaScreener platform (https://github.com/bio-hpc/metascreener), STELLAR includes optimized algorithms for handling large peptides. The pipeline also integrates structural optimization steps using tools such as GROMACS and PyMOL, ensuring physically realistic poses. STELLAR achieved low RMSD values in the validation conducted using benchmark complexes from Propedia and PDB. It outperforms several state-of-the-art tools such as HPepDock, DiffDock, and CABS-Dock across a range of peptide lengths (up to 30 residues). It scales linearly in computing time (increasing with every three amino acids), runs efficiently on CPUs, avoids reliance on AI approximations, supports modular docking engines (Gnina, LeadFinder, etc.), and reduces computing time compared to other similar tools. Its design also supports high-throughput screening for peptide-protein interactions by efficiently managing conformational flexibility. Docking (animal) ; Fragment (logic) ; Computer science ; Artificial intelligence ; Computer graphics (images) ; Algorithm ; Medicine Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Machine Learning in Bioinformatics
Authors: Rituraj Barman | Benzir Ahmed | Hemchandra Deka | Pratyashee Barukial | Debabrat Baishya | Bipul Bezbaruah
Source: Indian Journal of Biochemistry and Biophysics (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

In silico exploration of selected coumarin derivatives as potential antioxidant: Insights from DFT, NBO, Hirshfeld surface, ADMET profiling, Molecular docking and Dynamics simulations Coumarin derivatives have been explored as highly promising antioxidants due to their significant binding mechanisms with radicals and protein residues. Herein, we have selected a few bioactive coumarin derivatives to investigate their effectiveness in complexation with alkoxy (RO•) and hydroperoxyl (HOO•) radicals as well as with carbonic anhydrase VII (CA VII) protein. To gain further insights, in silico studies viz., DFT, pharmacokinetic evaluation (ADMET) and drug-likeness assessments, etc., are useful to analyze the complex formation mechanism with radicals and protein residues. Again, Molecular Electrostatic Potential (MEP), Spin Density (SD) and Natural Bond Orbital (NBO) studies display superior binding interactions with the protein residues characterized by conventional H-bonding along with other hydrophobic interactions. Moreover, molecular docking, dynamics and physicochemical analysis reveal that all coumarin derivatives interact effectively within the internal cavity of CA VII, detailing binding affinities and specific protein residues involved. In silico ; Molecular dynamics ; Docking (animal) ; Natural bond orbital ; Coumarin ; Profiling (computer programming) ; Computational chemistry ; Chemistry ; Computational biology ; Density functional theory ; Computer science ; Biology ; Organic chemistry ; Biochemistry Free Radicals and Antioxidants ; Inorganic and Organometallic Chemistry
Authors: Hyun-Kyu Hwang | Seong‐Jong Kim
Source: Preprints.org (preprint, 2025-06-27)
Field: Materials Science — Metals and Alloys

Effect of Ethylene Glycol and Electrochemical Characteristics on the Electropolishing of Austenitic Stainless Steel Inorganic electrolytes are commonly used in commercial electropolishing. However, interest in eco-friendly electrolytes is on the rise. This investigation presented how electropolishing with choline chloride, an eco-friendly electrolyte, affects the molar ratio of ethylene glycol and applied potential. Electrochemical experiments were conducted in natural seawater on stainless steel electropolished under ideal conditions. The passive current density increased as the ethylene glycol molar ratio rose (1:1, 1:2, 1:3) in choline chloride. However, the plateau of the passive current density was most clearly observable in a solution composed of choline chloride and ethylene glycol at a 1:2 molar ratio. Electropolishing under optimal conditions reduced the surface roughness and height by 67.3% and 90.5%, respectively, compared to mechanical polishing. The corrosion current density of the mechanically polished and electropolished stainless steel was calculated as 0.35 ㎂/cm2 and 0.01 ㎂/cm2, respectively, and the pitting potential was 286.08 mV and 410.11 mV, respectively. Electropolishing ; Ethylene glycol ; Austenite ; Electrochemistry ; Austenitic stainless steel ; Materials science ; Metallurgy ; Corrosion ; Chemical engineering ; Chemistry ; Engineering ; Electrode ; Physical chemistry ; Microstructure ; Electrolyte Hydrogen embrittlement and corrosion behaviors in metals ; Metal and Thin Film Mechanics ; Advanced Machining and Optimization Techniques
Authors: Lary Massold | James O'Brien | Kevin Fengler | Alica C. Keuper | Raquel Hidalgo | Cristina Trujillo | Olga Garcı́a Mancheño
Source: ChemRxiv (article, 2025-09-18)
Field: Chemistry — Inorganic Chemistry

Computational-aided Design of Neutral Chiral Bidentate Tellurium-Triazoles for Enantioselective Chalcogen-Bonding Catalysis This work reports a computational-aided design driven approach towards chiral chalcogen-bond donor structures able to accomplish the still unprecedented, highly challenging asymmetric chalcogen-bonding catalysis. Optimisation of the chiral central backbone in rather simple bistriazole-bistelluride-based structures to effect a bidentate binding to Lewis basic substrates was performed, leading to the identification of (R,R)-1,3-diamino cyclohexane moiety as appropriate chiral spacer. While no binding was observed for other chiral central backbones, a moderate affinity to chloride anion as model substrate was recorded for the optimised neutral, bidentate system (Ka ~50-60 M-1 in THF-d8), for which key binding features were further revealed upon computational analysis on the corresponding catalyst-chloride complex. Hence, a chiral induction using chalcogen-bond as main activation was achieved for the first time, reaching enantioselectivities of up to 11:89 e.r. (78% ee) in the chosen test anion-binding benchmark Reissert-type reaction of (iso)quinolines. Denticity ; Enantioselective synthesis ; Moiety ; Asymmetric induction ; Catalysis ; Substrate (aquarium) Asymmetric Hydrogenation and Catalysis ; Nanomaterials for catalytic reactions ; Nanocluster Synthesis and Applications
Authors: Qiqin Liang | Beibei Zhan | Xiaosi Qi | Jingliang Yang | Junfei Ding | Yunpeng Qu | Wei Zhong | Aming Xie
Source: Research Square (preprint, 2025-09-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Self-Defensive Pod-like CoFe@Void@NC@CNFs Coatings for Naval Stealth and Corrosion-Microbial Resistance in Harsh Marine Environments Corrosion ; Microwave ; Absorption (acoustics) ; Reflection loss ; Nanocomposite Electromagnetic wave absorption materials ; Silicone and Siloxane Chemistry ; MXene and MAX Phase Materials
Source: International Research Journal of Modernization in Engineering Technology and Science (review, 2025-09-17)
Field: Materials Science — Materials Chemistry

A Review on Effect of Surface Coatings on the Corrosion Resistance of Structural Steels Structural steels are widely employed in the construction, transport, energy, and marine industries owing to their excellent mechanical properties, ready availability, and economic value.Yet, corrosion sensitivity in harsh environments drastically shortens service life and raises maintenance expense.Surface coatings remain one of the most effective approaches to improving corrosion resistance.This review presents the mechanisms, kinds, and performance of different surface coatings on structural steels such as metallic, organic, ceramic, and composite coatings.The protective mechanisms, benefits, drawbacks, and recent developments in smart and multifunctional coating technologies are highlighted.The paper also defines future directions toward sustainable, nanostructured, and ecologically friendly coatings for corrosion protection. Corrosion ; Weldability ; Welding ; Intergranular corrosion ; Coating ; Deformation (meteorology) Corrosion Behavior and Inhibition ; Material Properties and Applications ; Concrete Corrosion and Durability
Authors: Saba Ayub | Bashar S. Mohammed | Ahmad Mahamad Al-Yacouby | Naraindas Bheel
Source: Polymers (article, 2025-10-31)
Field: Materials Science — Materials Chemistry

Impact of Different Parameters to Enhanced Corrosion Resistance of Zinc-PVDF-G Coating for the Protection of Mild Steel Substrates This study investigates the corrosion resistance of zinc-PVDF-graphene (zinc-PVDF-G) coatings on mild steel substrates. Coatings with varying graphene concentrations were prepared using electrochemical deposition for zinc, followed by brush coating of PVDF-graphene. Central composite design (CCD) of response surface methodology (RSM) was employed to optimise the coating composition, and high R<sup>2</sup> values confirmed the reliability of the models. Characterisation using scanning electron microscopy (SEM), X-ray diffraction (XRD), and Fourier transmission spectroscopy (FTIR) demonstrated uniform coating morphology and strong adhesion. The inclusion of 0.9% graphene in PVDF significantly enhanced corrosion resistance, with the P3-coated sample achieving a barrier performance of 5.24 × 10<sup>6</sup> Ω·cm<sup>2</sup>, an OCP of -0.563 V, and a protection efficiency that improved by approximately 61.6% compared to graphene-free coatings. These results indicate that graphene effectively reinforces the PVDF matrix, reduces diffusion of corrosive species, and provides superior long-term stability, demonstrating the potential of zinc-PVDF-G coatings for high-performance corrosion protection. Coating ; Corrosion ; Scanning electron microscope ; Graphene ; Transmission electron microscopy ; Fourier transform infrared spectroscopy ; Composite number ; Electrochemistry Corrosion Behavior and Inhibition ; Electrodeposition and Electroless Coatings ; Metal and Thin Film Mechanics
Authors: Eva Pellicer | María Eugenia Toimil‐Molares
Source: Materials Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Introduction to Advances in nanoporous metal films: production methods and applications Eva Pellicer and Eugenia Toimil-Molares introduce the Materials Advances themed issue on Advances in nanoporous metal films: production methods and applications. Nanoporous ; Production (economics) ; Materials science ; Nanotechnology Nanoporous metals and alloys ; Electrocatalysts for Energy Conversion ; Catalytic Processes in Materials Science