jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dharmendra B. Sharma | Rutuja Gumathannavar | Arijit Sengupta | Atul Kulkarni
Source: Scientific Reports (article, 2025-07-09)
Field: Chemistry — Inorganic Chemistry

f-Block element separation mediated by carboxylated Fe3O4 nanoparticles as robust adsorbents in acidic systems Citric acid functionalized magnetic nanoparticles (CA-MNP) were synthesized and studied for sorption of two representative trivalent lanthanide and actinide ions (Eu<sup>3+</sup> and Am<sup>3+</sup>). The material was characterized using various analytical techniques such as FTIR, SEM, TEM and zeta potential measurement etc. which indicated successful synthesis of magnetic nanoparticles and citric acid coating on its surface. The uptake study indicated efficient sorption of Eu<sup>3+</sup> (76.7%) and Am<sup>3+</sup> (60.9%) at optimum concentration of CA-MNP) 2.5 mg mL<sup>- 1</sup>. Sorption of metal ion onto the substrate was confirmed by EDXRF results. The sorption process indicated better kinetics for Eu<sup>3+</sup> compared to previously reported studies and both the radionuclides were found to be following pseudo-second order rate kinetics. The rate constants were found to be 4.76 × 10<sup>- 9</sup> mg g<sup>- 1</sup> min<sup>- 1</sup> and 2.45 × 10<sup>- 7</sup> mg g<sup>- 1</sup> min<sup>- 1</sup> for Am<sup>3+</sup> and Eu<sup>3+</sup>, respectively. Thermodynamic study indicated ΔG values as - 15.8 kJ mol<sup>- 1</sup> and - 17.9 kJ mol<sup>- 1</sup> for Am<sup>3+</sup> and Eu<sup>3+</sup>, respectively indicating the spontaneity of the sorption processes. Stripping with different reagents viz. 0.1 M EDTA, 0.1 M oxalic acid, 0.1 M Na<sub>2</sub>CO<sub>3</sub>, and 0.1 M HNO<sub>3</sub> indicated best results with 0.1 M EDTA. >99% of loaded Eu<sup>3+</sup> is stripped in two stripping cycles while stripping of Am<sup>3+</sup> requires more number of cycles to quantitatively strip the loaded radionuclide. Adsorption ; Block (permutation group theory) ; Nanoparticle ; Separation (statistics) ; Chemistry ; Chemical engineering ; Element (criminal law) ; Combinatorial chemistry ; Materials science ; Nanotechnology ; Computer science ; Organic chemistry ; Mathematics ; Engineering Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Extraction and Separation Processes
Authors: L. Liu | Xuejiao Zhang | Yun Zhu | Mengchen Pu | Yimin Geng | Min Wang | Rongguang Zhang | Ge Shen | Sheng Ye
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-06-24)
Field: Chemistry — Organic Chemistry

Homodimerized Arpins: Binding to Arp2/3 Complexes with Positive Synergy to Inhibit Lamellipodia-Dependent Tumor Metastasis Abstract The Arp2/3 complex is a central regulator of actin polymerization dynamics and cancer cell motility, with its dysregulation implicated in metastasis and therapeutic resistance. Despite its therapeutic potential, targeting Arp2/3 remains challenging due to the lack of precise molecular insights into endogenous inhibitors. Arpin, a lamellipodia-localized Arp2/3 inhibitor, has emerged as a critical modulator of cancer migration; however, the structural and mechanistic basis of its inhibitory function remains unresolved. Here, we report the 1.65-Å crystal structure of Arpin’s N-terminal globular domain, revealing a unique structural fold distinct from all known Arp2/3-binding factors. Structural and biophysical analyses demonstrate that Arpin forms homodimers via a conserved interface, which is essential for cooperative inhibition of Arp2/3-dependent actin polymerization. Functional studies in cancer models reveal that Arpin homodimerization potently suppresses lamellipodia-driven migration and invasion, effects further enhanced by engineered dimeric constructs or artificially designed dual-tailed peptides. These findings elucidate a structural basis for Arpin-mediated suppression of cancer cell motility and identify homodimeric cooperativity as a druggable mechanism for targeting metastatic progression. Our work provides a molecular framework for designing Arpin-inspired inhibitors to counteract therapeutic resistance and metastasis in cancers reliant on Arp2/3-driven actin dynamics. Lamellipodium ; Metastasis ; Cancer research ; Chemistry ; Internal medicine ; Cancer ; Medicine ; In vitro ; Cell migration ; Biochemistry Ferrocene Chemistry and Applications ; Click Chemistry and Applications ; Metal complexes synthesis and properties
Authors: May Ebaid | S.I. El‐Dek | Nabila Shehata
Source: Arabian Journal for Science and Engineering (article, 2025-06-09)
Field: Materials Science — Biomaterials

Sustainable Cellulose Nanofibers for Management of Pharmaceutical Residues in Water Abstract This study developed and evaluated novel cellulose nanofibers (CNFs) and cinnamon-modified CNFs (Cin@CNFs) derived from oil palm frond waste for the removal of ibuprofen (IBP) and paracetamol (PC) from aqueous solutions, addressing global water scarcity and pharmaceutical contamination. The developed materials were characterized using different techniques including SEM with EDX, FTIR, and BET analysis before and after adsorption process. The results showed the adsorption of IBP and PC onto CNFs is characteristic of fast rate, 5 and 15 min, respectively. The maximum adsorption capacities of CNFs toward IBP and PC are 38.714 and 28.2 mg/g, respectively, while cinnamon@CNFs recorded maximum adsorption capacities of 12.1 and 24.69 mg/g toward IBP and PC, respectively. The kinetic modeling investigations for adsorption of IBP onto CNFs showed that the obtained experimental data are better fitted with the pseudo-first-order model, pseudo-second-order model, and mixed first and second model, while intraparticle diffusion is the best fit to describe adsorption of PC. Isotherm models were evaluated for modeling. Out of different models, Langmuir–Freundlich isotherm model is the best to describe IBP onto CNFs adsorption system; Baudu and Sips models are the best to describe PC onto CNFs adsorption system. For the adsorption of PC onto Cin@CNFs, Langmuir–Freundlich and Baudu models are the best. For IBP adsorption onto Cin@CNFs, Freundlich model can be used to describe this adsorption system. Both of CNFs and Cin@CNFs can be concluded to be a prominent and efficient adsorbent for IBP and PC contributing to sustainable water management. Nanofiber ; Cellulose ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Engineering Advanced Cellulose Research Studies ; Electrospun Nanofibers in Biomedical Applications ; Nanomaterials for catalytic reactions
Authors: T Mitchell | E Wolvetang
Source: bioRxiv (Cold Spring Harbor Laboratory) (article, 2025-12-16)
Field: Materials Science — Biomaterials

Computational reconstruction of Tyrannosaurus rex collagen for biomanufacturing of paleo-inspired biomaterials with tuneable stiffness Abstract Ancient protein fragments preserved in fossilized tissues offer evolutionary sequence information inaccessible through conventional genomics. Here we demonstrate computational reconstruction of full-length Tyrannosaurus rex type I collagen (COL1A1) by integrating paleo-proteomics data with protein language models. Using TOC large protein model with pattern-constrained generation to maintain collagen’s Gly-X-Y triplet architecture, we generated five computationally designed sequences incorporating validated T. rex peptide fragments. These generated variants maintain triple helix structural features (23.0% Gly-X-Y content) and exhibit enhanced lysine content (up to 84 residues vs. 57 in wild-type chicken) to increase enzymatic crosslinking capacity. To enable spatial and temporal control of material properties such as stiffness, we engineered a doxycycline-inducible lysyl oxidase-4 (LOX4) expression system in TOC t-rex cell line that achieved 9-fold enzyme induction. This biomimetic approach, inspired by functionally graded fish scale architecture, decouples constitutive collagen production from inducible crosslinking, enabling biomanufacturing of materials with tuneable mechanical gradients. We validate stable transgene integration, confirm tight transcriptional control, and demonstrate system compatibility with scalable cell culture. This work establishes a platform combining paleo-proteomics, protein language modelling, and bioinspired engineering to produce next-generation biomaterials from computationally reconstructed extinct proteins. Biomanufacturing ; Stiffness ; Biomimetic materials ; In silico ; Scalability ; Sequence (biology) ; Protein engineering ; Protein structure Collagen: Extraction and Characterization ; Silk-based biomaterials and applications ; Periodontal Regeneration and Treatments
Authors: Dayane Melo Santos | Luciana Camargo de Oliveira | Danielle Goveia | J. S. | Andrea Fernandes | Wander Gustavo Botero
Source: Discover Environment (article, 2025-09-09)
Field: Materials Science — Biomaterials

Evaluation of nanocellulose films enriched with humic substances for remediation of environments contaminated by Cd and Pb Strategies to minimize the impacts generated on the environment, with the use of ecologically interesting and low-cost adsorbent materials are of environmental relevance. In this sense, this work sought to associate the characteristics of nanocellulose and humic substances (HS) in the development of films for removing potentially toxic metals in aquatic environments, aiming at environmental remediation. The interaction of metallic species both in the film with only nanolelulose (NF) and in films containing different levels of humic substances occurs mainly through carboxyl groups. The removal of Cd and Pb metals by nanocellulose films with and without humic substances increased directly proportionally to the mass of humic substances incorporated into the nanocellulose films, making it possible to infer the importance of HS in the interaction with metallic species. Furthermore, the films can be applied to a wide temperature range, mainly with environmental applications in mind, since the degradation temperature starts at 280 °C and can reach up to 450 °C depending on the content of humic substances added. For films with different concentrations of humic substances (NFHS0.5; NFHS1; NFHS2; and NFHS5), they had a 100% removal degree for cadmium and lead metals (Ci = 2.0 mg L−1), with a contact time of 30 min. The predominant adsorption mechanism is second order suggesting that the process is predominantly controlled by chemical interactions. From the results obtained, it was evident that nanocellulose films with HS have a high removal capacity with Cd and Pb ions and their reusability capacity demonstrates the efficiency of this material in remediating contaminated environments. Nanocellulose ; Environmental remediation ; Adsorption ; Contamination ; Metal ; Cadmium Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal ; Microplastics and Plastic Pollution
Authors: Lorenzo Merlonghi | Marco Giacinti Baschetti | Maria Grazia De Angelis | Silvia E. Barbosa
Source: Journal of Polymer Science (article, 2025-11-14)
Field: Materials Science — Polymers and Plastics

Hydrogen Permeation in Polyethylene: Effect of Crystallinity on Gas Transport Coefficients at Different Temperatures ABSTRACT Semicrystalline polymers such as high‐density polyethylene (HDPE) are increasingly adopted as liners in compressed hydrogen storage tanks, due to low weight, easy processing, and high durability, together with good mechanical properties and low hydrogen permeability. Hydrogen gas permeation experiments were performed in three polyethylenes with different degrees of crystallinity through the time lag method, allowing the determination of the permeability, diffusivity, and solubility coefficients at different temperatures, between 30°C and 50°C, in a pressure range between 1 and 10 bar. A simple empirical model is proposed to account for the effect of temperature and crystallinity on permeability, diffusivity, and solubility coefficients, allowing the description of experimental data coming from different literature sources within an ambient temperature range. Finally, the model was extended to include the reduction in crystallinity occurring at the elevated temperatures of on‐board filling. In HDPE, heating from 30°C to 85°C decreases volume crystallinity by up to 7%, which increases hydrogen permeability by nearly one order of magnitude due to the combined effects of Arrhenius‐type behavior and partial melting. Crystallinity ; Solubility ; Permeation ; Hydrogen ; Polyethylene ; Permeability (electromagnetism) ; Polymer Polymer crystallization and properties ; Membrane Separation and Gas Transport ; Polymer Foaming and Composites
Authors: Miljan Milošević | Vladimir Simić | Bodan Milićević | Dušica Stojanović | Mirjana Grković | Miloš Bjelović | Petar S. Uskoković | Miloš Kojić
Source: Journal of the Serbian Society for Computational Mechanics (article, 2025-10-01)
Field: Materials Science — Biomaterials

MODELING MASS RELEASE FROM NANOFIBERS – THEORY AND APPLICATION This study investigates the drug release performance of electrospun composite nanofiber mats, which hold significant promise as drug carriers for site-specific delivery in therapeutic applications such as cancer therapy.Predicting drug release rates from poly(D,L-lactic-coglycolic acid) (PLGA) nanofibers produced via emulsion electrospinning is challenging due to the system's inherent complexity.To address this, two distinct implants were fabricated at the Faculty of Technology and Metallurgy, University of Belgrade: a PLGA implant and a composite scaffold consisting of a PLGA fibrous structure enclosed between two layers of poly(-caprolactone) (PCL), prepared via emulsion-based and sequential electrospinning techniques.Computational modeling was employed to evaluate the continuous drug release from these nanofibers.The study utilized the PAK software program and a CAD user interface to create nano-implant models, with post-processing by the PAK finite element (FE) solution.Two models were developed to simulate diffusive drug release from nanofibers into a threedimensional (3D) surrounding medium: (1) a one-dimensional (1D) finite elements with axial and radial diffusion representing the fibers, and (2) a 3D continuum discretized using composite smeared finite elements (CSFEs); with coupling of these models two models.Both models account for polymer degradation and drug hydrophobicity as partitioning at the fiber/surrounding interface.Experimental drug release rates from the scaffold were compared with computational predictions from the FE models.The results demonstrate the effectiveness of the proposed models in capturing the complex dynamics of drug release, providing valuable insights into the design and optimization of electrospun nanofiber-based drug delivery systems.This work highlights the potential of integrating experimental and computational approaches to advance the development of controlled drug release platforms for biomedical applications. Electrospinning ; Nanofiber ; PLGA ; Drug delivery ; Finite element method ; Composite number ; Discretization ; Scaffold ; Polymer Electrospun Nanofibers in Biomedical Applications
Authors: Yuan Liu | Wei Zhang | E. Chen
Source: Preprints.org (preprint, 2025-11-21)
Field: Materials Science — Materials Chemistry

Design and Simulation of Self-Drilling Interface Materials Based on Shape Memory Alloy Shape memory alloys (SMAs) activated by heat are suitable for compact actuators and small-scale mechanical systems. In this study, we present a self-drilling interface based on a bidirectional SMA design. The system uses two SMA torsion springs, a cylindrical housing, and internal threads to produce rotational and linear motion during heating and cooling. It can drill into soft materials without external tools or precise positioning. Tests show that the interface delivers a peak torque of 0.19 N·m and keeps the axial positioning error within ±0.03 mm over repeated cycles. This design simplifies assembly in narrow or enclosed environments. Compared with traditional fastening tools, the SMA interface offers a smaller size and easier installation. However, its long-term performance under thermal and mechanical stress still needs further investigation. Shape-memory alloy ; SMA* ; Torsion (gastropod) ; Actuator ; Torque ; Interface (matter) ; Stress (linguistics) Shape Memory Alloy Transformations ; Soft Robotics and Applications ; Music Technology and Sound Studies
Authors: Blaise Gatin‐Fraudet | J. Seifert | Kris Sarach | Christina Holmboe Olesen | Ramona Birke | Sigrid Milles | Melissa Birol | Martin Lehmann | Johannes Broichhagen
Source: Chemical Communications (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Deuterated oxazines are bright near-infrared fluorophores for mitochondrial imaging and single molecule spectroscopy Bright near-infrared fluorophores are in demand for microscopy. We showcase a deuterated oxazine being 23% brighter <i>vs.</i> ATTO700. With a longer lifetime of 1.85 nanoseconds, we find the best-in-class SulfoOxazine700-d10 to stain mitochondria for confocal microscopy, and demonstrate unaffected diffusion properties in single molecule fluorescence correlation spectroscopy. Oxazines ; Deuterium ; Molecule ; Infrared ; Spectroscopy ; Photochemistry ; Chemistry ; Infrared spectroscopy ; Fluorescence ; Optics ; Physics ; Organic chemistry ; Atomic physics Lanthanide and Transition Metal Complexes ; Medical Imaging Techniques and Applications ; Atomic and Subatomic Physics Research
Authors: Magdalena M. Łozińska | Elliott L. Bruce | Veselina Georgieva | Elizabeth M. Feverston | Shubhra J. Bhadra | G. C. Lau | Timothy C. Golden | Erin M. Sorensen | Roger D. Whitley | Ronald I. Smith | Paul A. Wright | William J. Casteel
Source: Microporous and Mesoporous Materials (article, 2025-01-08)
Field: Chemistry — Inorganic Chemistry

Optimizing flexible zeolite Rho for unrivalled argon purification The preparation of pure Ar from air requires removal of O 2 from a crude Ar stream produced by cryogenic distillation. Whereas their similar boiling points make further separation by distillation expensive, the difference in their molecular sizes makes separation by flexible zeolites an attractive route to kinetic separation. Modifying the cation content of the flexible and cubic zeolite Rho enables precise tuning of a single window size for unprecedented kinetic separation of O 2 from Ar. Li-Rho (unit cell Li 9.8 Al 9.8 Si 38.2 O 96 ) is a very selective adsorbent due to its small pore size, but the highly distorted framework results in very slow O 2 diffusion. By replacing some of the Li + with H + , Cs + , or Zn 2+ , the window can be enlarged and in some cases the window cation occupancy reduced, increasing O 2 diffusion rates whilst retaining high O 2 /Ar selectivity. The optimum unit cell composition among those examined was found to be Li 6.2 Zn 1.8 -Rho (O 2 /Ar selectivity = 813, D/r 2 (O 2 ) = 0.37 s −1 ). • Li-containing zeolite Rho (Si/Al=3.9) is highly promising for the kinetic separation of O 2 from Ar, which is required to prepare pure Ar from air • Li-containing Rho outperforms other sorbents because of the precise control of window size and occupancy made possible by its compositional modification by cation exchange • Li,Zn-Rho is found to possess optimum properties of high O 2 /Ar selectivity and O 2 diffusivity that are required for the separation • X-ray and neutron powder diffraction analysis establishes the structural basis of extra-framework cation siting and resultant framework adaptation that controls molecular sieving in these materials Zeolite ; Argon ; Chemical engineering ; Chemistry ; Materials science ; Nanotechnology ; Catalysis ; Organic chemistry ; Engineering Zeolite Catalysis and Synthesis ; Extraction and Separation Processes ; Ammonia Synthesis and Nitrogen Reduction
Authors: Daisuke Shimokuri | Yuhei Matsumoto | Satoshi Hinokuma | Hiroshi Murakami | Michiharu Kawano
Source: Journal of Thermal Science and Technology (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Development of detailed surface reaction mechanism of CO oxidation on Pd for three way catalyst In this study, based on the CO conversion rate obtained with a monolith honeycomb catalyst and adsorbed surface species identified with in-situ FTIR for powdered catalyst, detailed CO oxidation surface reaction mechanisms on Pd/Al2O3 have been developed. As a result, it is found that CO absorbs onto Pd by linear and bridge regime, which is not detected for Pt and Rh in previous work. Based on those results, thermodynamically consistent detailed surface reaction mechanism for CO/O2 reaction on Pd is developed. Further, combining the CO / O2 surface reaction mechanism for Pd with previously developed mechanisms for Pt and Rh, CO conversion rate on bimetal catalysts of Pt/Rh, and furthermore, tri-metal catalyst of Pt/Pd/Rh are simulated and compared with experimental results for several PGM ratios. Results of numerical simulation for various Pt/Pd/Rh ratios as well as CO/O2 ratios quantitatively agreed with experimental results. Catalysis ; Materials science ; Mechanism (biology) ; Chemical engineering ; Reaction mechanism ; Chemistry ; Organic chemistry ; Physics Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Benjatham Sukkaneewat | Kamonchai Cha‐aim | Sirijutaratana Covavisaruch | Phisut Naknaen | Jakkid Sanetuntikul‬ | Nawadon Petchwattana
Source: Journal of Biological Engineering (article, 2025-10-29)
Field: Materials Science — Biomaterials

Antimicrobial film from poly(butylene succinate) and cymophenol as a sustainable approach to food waste reduction: antimicrobial properties and its effects on soil microorganism, brine shrimp (Artemia salina) and fresh strawberry To develop antimicrobial films for active food packaging applications, poly(butylene succinate) (PBS) was fabricated into films of varying thicknesses (50, 75 and 100 μm) and incorporated with different cymophenol concentrations (0 to 10 wt%). The results demonstrated that cymophenol functioned not only as an antimicrobial agent but also as a plasticizer, enhancing the essential properties required for food packaging films. The films effectively inhibited the growth of Staphylococcus aureus and Escherichia coli at cymophenol concentrations of 6 and 8 wt%, respectively. Both increased cymophenol content and film thickness contributed to improved mechanical properties, particularly by elevating stretchability. Release tests indicated that thicker films exhibited higher cymophenol migration, which correlated with an increased diffusion coefficient. Besides packaging film properties, the PBS/cymophenol plates, particularly at 100 μm thickness, presented an alternative function to enhance the shelf-life extension of strawberries by reducing yeast and mold growth. Soil microorganism vitality tests on sixteen isolated soil microbial strains showed that the antimicrobial films did not hinder the soil microbial population growth, confirming their potential to retain biodegradability. Additionally, the survival rates of brine shrimp after five days were significantly reduced when stored in PBS and PBS/cymophenol. Based on these findings, antimicrobial PBS/cymophenol films are proposed as sustainable, biodegradable active packaging materials that combine strong antimicrobial activity with environmental safety in terrestrial conditions and can be easily integrated into various food containers. Antimicrobial ; Food packaging ; Microorganism ; Brine shrimp ; Brine ; Population ; Food preservation ; Shelf life ; Mold ; Shrimp Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution