jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Srutashini Das | Katarzyna Doktor | Biswajit Saha | Felipe Cesar Sousa e Silva | Rachel M. Wynn | Quentin Michaudel
Source: Angewandte Chemie (article, 2025-08-22)
Field: Chemistry — Organic Chemistry

Polysulfamates as “Macroisosteres” of Polyurethanes with Improved Degradability Abstract Addressing the environmental persistence of plastics requires the development of next‐generation polymers that combine high performance with enhanced degradability. Progress toward this grand challenge has been impeded, in part, by the absence of a general blueprint for the macromolecular design of such materials. Herein, we introduce a “macroisostere” design strategy, where the carbonyl group (–CO–) in polyurethanes (PUs) is replaced with a sulfonyl group (–SO 2 –), resulting in a virtually unknown family of polymers called polysulfamates. This approach, inspired by the use of bioisosteres in drug discovery, aims to preserve key interchain interactions that contribute to thermomechanical performance while enhancing the hydrolytic lability of the polymer backbone. The optimization of a Sulfur(VI) Fluoride Exchange (SuFEx) polymerization allowed the synthesis of ten polysulfamates structurally analogous to common PUs. Comparative analysis of one PU and its polysulfamate analog showed that this isosteric substitution increases thermal stability, slightly lowers the glass transition temperature, and retains similar hardness and reduced Young's modulus. Notably, the S(VI)‐based polysulfamate demonstrated significantly enhanced hydrolytic degradability. These results highlight the potential of the “macroisostere” approach as a generalizable strategy for designing high‐performance, degradable alternatives to traditional plastics. Chemistry Antimicrobial agents and applications ; Synthesis and properties of polymers ; Chemical Reactions and Mechanisms
Authors: Ella M. King | Megan C. Engel | Caroline Martin | Alp M. Sunol | Qian-Ze Zhu | Sam Schoenholz | Vinothan Manoharan | Michael P. Brenner
Source: Physical Review Research (article, 2025-04-22)
Field: Materials Science — Materials Chemistry

Inferring interaction potentials from stochastic particle trajectories Accurate interaction potentials between microscopic components such as colloidal particles or cells are crucial to understanding a range of processes, including colloidal crystallization, bacterial colony formation, and cancer metastasis. Even in systems where the precise interaction mechanisms are unknown, effective interactions can be measured to inform simulation and design. However, these measurements are difficult and time-intensive, and often require conditions that are drastically different from conditions of the system of interest. Moreover, existing methods of measuring interparticle potentials rely on constraining a small number of particles at equilibrium, placing limits on which interactions can be measured. We introduce a method for inferring interaction potentials directly from trajectory data of interacting particles. We explicitly solve the equations of motion to find a form of the potential that maximizes the probability of observing a known trajectory. Our method is valid for systems both in and out of equilibrium, is well-suited to large numbers of particles interacting in typical system conditions, and does not assume a functional form of the interaction potential. We apply our method to infer the interactions of colloidal spheres from experimental data, successfully extracting the range and strength of a depletion interaction from the motion of the particles. Particle (ecology) ; Statistical physics ; Computer science ; Physics ; Biology Material Dynamics and Properties ; Electrostatics and Colloid Interactions ; Protein Structure and Dynamics
Authors: Alessandro Landi | Francesco Ambrosio | Anna Leo | Daniele Padula | Giacomo Prampolini | Andrea Peluso
Source: Journal of Materials Chemistry C (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Effect of thermal disorder on the electronic structure and the charge mobility of acenes Combining MD, FGR, and KMC, we show that thermal disorder drives polaron formation and governs charge mobility in acenes. The presented protocol, without any external parameter, is accurate, efficient, and quantitatively reproduces the experiments. Polaron ; Charge (physics) ; Electronic structure ; Thermal ; Electron mobility ; Limited mobility 2D Materials and Applications ; Organic and Molecular Conductors Research ; Fullerene Chemistry and Applications
Authors: Sifeng Shi | Siyuan He | Qiang Lin | Shaosong Sun
Source: International Journal of Nanomedicine (article, 2025-12-01)
Field: Materials Science — Biomaterials

Magnetic Nanocomposite Hydrogels in Orthopedics: Applications and Perspectives Orthopedic regenerative medicine faces significant challenges in treating critical-sized bone defects, infections, and achieving spatiotemporal therapeutic control. Traditional hydrogels, while providing a biocompatible three-dimensional (3D) environment, often lack the dynamic responsiveness and mechanical strength required for effective bone repair. The integration of magnetic nanoparticles (MNPs), particularly iron oxides (Fe<sub>3</sub>O<sub>4</sub>, γ-Fe<sub>2</sub>O<sub>3</sub>), into hydrogel matrices has emerged as a transformative strategy to overcome these limitations. These magnetic nanocomposite hydrogels (MNHs) leverage the unique superparamagnetic properties of MNPs to enable remote and non-invasive control over their structure and function via external magnetic fields. This review comprehensively explores the design principles, synthesis methodologies, and multifaceted applications of MNHs in orthopedics. Key advancements discussed include their role in enhancing targeted drug delivery (eg, on-demand antibiotic or growth factor release), facilitating cell-based therapies through magnetic retention and mechanostimulation of mesenchymal stem cells (MSCs), and serving as dynamic scaffolds for bone tissue engineering with improved osteogenic commitment. Furthermore, MNHs exhibit great promise in anti-infective therapies by leveraging magnetic hyperthermia to eradicate biofilms and in diagnostic monitoring as contrast agents for MR. Despite their immense potential, clinical translation is contingent upon addressing critical challenges such as long-term biocompatibility of MNPs, scalability of fabrication, and achieving precise in vivo control of magnetic fields. Future perspectives highlight the convergence of MNHs with 4D bioprinting and artificial intelligence (AI) for designing patient-specific, intelligent systems. This review concludes that MNHs represent a paradigm shift towards personalized and adaptive regenerative solutions, poised to redefine treatment strategies in orthopedics and beyond. Self-healing hydrogels ; Regenerative medicine ; Biocompatible material ; Drug delivery ; Magnetic nanoparticles ; Magnetic hyperthermia ; Biocompatibility ; Tissue engineering Nanoparticle-Based Drug Delivery ; Hydrogels: synthesis, properties, applications ; Bone Tissue Engineering Materials
Authors: Douw Gerbrand Faurie | Kasturie Premlall | А. В. Колесников | Mykhaylo Lototskyy
Source:  (article, 2025-07-02)
Field: Materials Science — Materials Chemistry

Sensitivity Analysis of a Metal Hydride Reactor Utilizing LaNi4.9Sn0.1 Metal Hydride Solid-state hydrogen storage in the form of a metal hydride has emerged as a safe and low-pressure storage solution with a competitive volumetric energy density. In this technology, hydrogen is stored in a hydride-forming metal, specifically, LaNi4.9Sn0.1 metal hydride in this study, through exothermic absorption, which can then be discharged through endothermic desorption. This results in a complex system where the rate of sorption is dependent on external factors as well as internal factors, making control of the unit difficult. This study focuses on the sensitivity analysis of a metal hydride reactor to deepen the understanding of the unit’s operation outside of normal operation conditions. This was done using an experimentally validated computational fluid dynamics model, which reduces risks to the unit and costs of taking the unit out of circulation to conduct this study. The simulation model performed to satisfactory levels with an R-squared of greater than 0.9 and minimal mean squared error. The sensitivity analysis showed that during hydrogen charging, there is a slowing effect experienced at higher cooling fluid temperatures with an accelerating effect at higher feed gas pressures. The sensitivity analysis showed a similar relationship, just inverse, was observed during hydrogen discharging, with the required gas pressure slowing the rate of hydrogen flow and higher heating fluid temperatures accelerating the hydrogen flow rate. Finally, the sensitivity analysis showed that there is a certain innate thermodynamic limit beyond which the operation slows to a crawl or stops completely. Exothermic reaction ; Hydride ; Sensitivity (control systems) ; Hydrogen ; Endothermic process ; Hydrogen storage ; Metal ; Volumetric flow rate Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Nuclear Materials and Properties
Authors: Yufei Wang | Ni Wang | Lin Qu | Yuxia Jiao | Zhaoyang Xiao
Source: International Journal of Nanomedicine (review, 2025-11-01)
Field: Materials Science — Materials Chemistry

Nanomedicine for Acute Kidney Injury: Precision Delivery Strategies, Therapeutic Breakthroughs, Challenges, and Future Perspectives Acute kidney injury (AKI) is a critical condition associated with high mortality rates, currently lacking effective early diagnostic methods and targeted therapeutics. Nanomaterials, due to their unique size effects and modifiability, offer breakthrough strategies for AKI management. This review systematically explores the advancements in the use of nanomaterials for the diagnosis and treatment of AKI: in the diagnostic realm, quantum dot biosensors and ultrasmall contrast agents significantly enhance the sensitivity of early biomarker detection (eg, KIM-1/NGAL); in the therapeutic domain, cerium oxide nanocatalysts (antioxidant), targeted liposomes (anti-inflammatory), and exosome-delivered miRNA (regenerative repair) demonstrate superior renal protection compared to traditional drugs by modulating oxidative stress, inflammation, and apoptosis pathways in animal models. The article emphasizes the design principles of nanomaterials (size <10 nm for renal clearance, cationic surfaces to enhance tubular uptake) and targeting mechanisms. Despite the promising outlook, the clinical translation of nanomaterials faces challenges related to biosafety (long-term retention toxicity) and large-scale production. This review critically evaluates key studies from recent years, providing a theoretical basis and technical roadmap for the development of next-generation nanomedicine platforms for AKI. Nanomedicine ; Acute kidney injury ; Biomarker ; Biosafety ; Nanomaterials ; Nanotoxicology ; Drug delivery Advanced Nanomaterials in Catalysis ; Acute Kidney Injury Research ; Extracellular vesicles in disease
Authors: Qian-Kun Li | Jin‐Yong Qi | Bo Li | Kexue Li | Fengyuan Lin | Jilong Tang | Zhipeng Wei
Source: Frontiers in Chemistry (review, 2025-09-02)
Field: Materials Science — Materials Chemistry

Laser fabrication of MXene-based planar micro-supercapacitors This mini-review summarizes recent advances in MXene-based planar micro-supercapacitors fabricated by laser technologies. Laser ablation enables ultrafast maskless patterning, laser cutting achieves mechanically adaptive flexible arrays, and laser modification optimizes microstructure and surface chemistry. Representative studies, performance correlations, and prospects for scalable, high-energy-density MSCs are highlighted. Supercapacitor ; Fabrication ; Materials science ; Nanotechnology ; Laser ; Planar ; Optoelectronics ; Capacitance ; Chemistry ; Optics ; Computer science ; Physics ; Electrode MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; Graphene and Nanomaterials Applications
Authors: R. Dash | Esmaiel Jabbari
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Chemistry — Spectroscopy

Machine learning models for predicting configuration of modified knuckle epitope peptides of BMP-2 protein using mesoscale simulation data The high doses of bone morphogenetic proteins (BMPs) cause undesired side effects in skeletal tissue regeneration. An alternative approach is to use the bioactive knuckle epitope domain of BMP-2 (BMP2-KEP) with an open-arm structure as part of the protein for engineering skeletal tissues. However, the osteogenic activity of this peptide, in the free state, is orders of magnitude lower than the native protein which is attributed to the closed-arm structure of the free peptide. The objective of this work was to develop a quantitative structure activity relationship (QSAR) using different machine learning (ML) models to correlate the different 20-mer sequences of the modified BMP2-KEP to their configurational properties. As the existing structure-property data for osteogenic peptides are insufficient for training ML models, the SIMFIM mesoscale simulation model was used to obtain structural properties, such as radius of gyration (<i>R</i><sub>g</sub>) and end-to-end distance (EtE), of the modified BMP2-KEP sequences to create a database. For ML modeling, the residues in the 20-mer sequences, as the input features of the database, were represented by different amino acid descriptor (AAD) scales. The performances of all the models were compared using the <i>R</i><sup>2</sup> performance metric. Permutation importance and SHAP interaction analysis were done to determine which residue positions and properties had highest contribution to the structural properties of the sequences. These studies led to developing trained and tested QSARs for predicting the structural properties of any modified BMP2-KEP sequence for the purpose of discovering novel 20-mer sequences with open-arm structures. Epitope ; Bone morphogenetic protein 2 ; Bone morphogenetic protein ; Knuckle ; Epitope mapping ; Chemistry ; Computer science ; Computational biology ; Cell biology ; Biology ; Biochemistry ; Antibody ; Anatomy ; Immunology Advanced Proteomics Techniques and Applications ; Bioinformatics and Genomic Networks ; Genetics, Bioinformatics, and Biomedical Research
Authors: Maha Ibrar | Megan Knobeloch | Nayana Christudas Beena | Yaroslav Losovyj | Sheng‐Yuan Huang | Claire McCurtain | David Crandall | Stephen C. Jacobson | Sara E. Skrabalak
Source: Nano Letters (article, 2025-03-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Stable versus Temporally Sensitive Optical Security Tags from Metal Nanoparticles Counterfeit goods are ubiquitous, causing economic fallout, device reliability issues, and health and safety concerns. To address this challenge, design principles for stable as well as temporally sensitive optical security tags from metal nanoparticles are established by comparing tags created from Ag-based nanorods, polymer-coated Ag-based nanorods, and Au nanorods. Both physically unclonable functions and unique images were created with these nanoparticles, and their colorimetric dark-field scattering responses were tracked as a function of time. The tags created from Ag-based nanorods showed the largest change in color response and were the most responsive to an increased temperature, followed by the polymer-coated Ag nanorods. The tags created from Au nanorods were the most temporally and thermally stable. The different temporal responses arise from variable sensitivity to surface oxidation. These findings outline how the composition and surface modification of nanoparticles can be designed and serve as indicators of time, structural heath, and/or tampering. Nanorod ; Physical unclonable function ; Nanotechnology ; Nanoparticle ; Materials science ; Polymer ; Counterfeit ; Computer science ; Key (lock) ; Computer security Gold and Silver Nanoparticles Synthesis and Applications ; Physical Unclonable Functions (PUFs) and Hardware Security ; Nanomaterials and Printing Technologies
Authors: Xinqi Liu | An‐Cheng Huang | Wei Ni | Fang Yi | Fuxiang Wei | Shan Huang | Qi Xiao
Source: Nano Research (article, 2025-05-26)
Field: Materials Science — Materials Chemistry

Efficient and accessible detection of organophosphorus pesticides in food using Pr <sub>6</sub>O <sub>11</sub>/Zr-MOF nanozyme: Advancing food safety The universality of detecting organophosphorus pesticides in vegetables and fruits is crucial for ensuring food safety, however, this remains a challenge. In this study, we successfully developed an efficient nanozyme for organophosphorus detection with easy-to-interpret visual results, using Zr-MOF to anchor Pr<sub>6</sub>O<sub>11</sub>. The detection capability of Pr<sub>6</sub>O<sub>11</sub>, which arises from the polyvalent states of metal atomic orbitals, was significantly enhanced by Zr-MOF. This combination prevented Pr<sub>6</sub>O<sub>11</sub> aggregation and enriched organophosphorus compounds in the environment through coordination, allowing the colorimetric method to achieve a detection limit (LOD, S/N = 3) as low as 1.47 μg/mL. Additionally, the method provides a visual and rapid result interpretation via RGB color analysis using a smartphone app, making it accessible for non-experts. To demonstrate its accessibility, organophosphorus residues in commercially available cucumbers, lettuce, and rapeseed were investigated, validating the method with a spiked recovery test. The recovery rates ranged from 95% to 105%, with a relative error of less than 5%. The reaction time of the method was as short as 40 minutes, confirming its reliability and accessibility. Therefore, the Pr<sub>6</sub>O<sub>11</sub>/Zr-MOF nanozyme, coupled with the smartphone app, offers a reliable organophosphorus detection method with significant implications for food safety. Pesticide ; Food safety ; Pesticide residue ; Chemistry ; Environmental chemistry ; Food packaging ; Environmental science ; Food science Advanced Nanomaterials in Catalysis ; Analytical chemistry methods development
Authors: Ghada H. Yassin | Erik Pönitz | Nina Huittinen | Dieter Schild | Jörg Konheiser | Katharina Müller | Astrid Barkleit
Source: Journal of Nuclear Engineering (article, 2025-05-02)
Field: Materials Science — Materials Chemistry

Phase Characterization of (Mn, S) Inclusions and Mo Precipitates in Reactor Pressure Vessel Steel from Greifswald Nuclear Power Plant This study presents a comprehensive analysis of the microstructural characteristics and chemical composition of base and weld materials from reactor pressure vessels in the first (units 1 and 2) and second (unit 8) generations of Russian VVER 440 reactors at the Greifswald nuclear power plant. We measured the specific activities of 60Co and 14C in activated samples from units 1 and 2. 60Co, with its shorter half-life (t1/2 = 5.27 a), is a key dose-contributing radionuclide during decommissioning, while 14C (t1/2 = 5700 a) plays an important role in a geological repository for low- and intermediate-level radioactive waste. Our findings reveal differences in the proportions of trace elements between the base and weld materials as well as between the two reactor generations. Microstructural analysis identified Mo-rich precipitates and (Mn, S)-rich inclusions containing secondary micro-inclusions in the unit 1 and 2 samples. Raman spectroscopy confirmed iron oxides (γ-Fe2O3, Fe3O4), silicates (Mn-SiO3), and Cr2O3/NiCr2O4 in the base metal as well as MnFe2O3 in the weld metal. X-ray photoelectron spectroscopy identified Mn inclusions as MnS, MnS2, or mixed Mn, Fe sulfides, and the Mo precipitates as MoSi2. These findings offer valuable insights into the speciation of elements and the potential release of radionuclides through corrosion processes under repository conditions. Reactor pressure vessel ; Pressure vessel ; Nuclear power plant ; Characterization (materials science) ; Nuclear engineering ; Materials science ; Metallurgy ; Nuclear physics ; Engineering ; Physics ; Composite material ; Nanotechnology Nuclear Materials and Properties ; Fusion materials and technologies ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Yuemin Liu | Salah S. Massoud | Oleg N. Starovoytov | Tariq Altalhi | Yunxiang Gao | Boris I. Yakobson
Source: Nanomaterials (article, 2025-06-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Quantum Mechanics MP2 and CASSCF Study of Coordinate Quasi-Double Bonds in Cobalt(II) Complexes as Single Molecule Magnets Co(II) complexes have shown promising applications as single-molecule magnets (SMMs) in quantum computing and structural biology. Deciphering the Co(II) complexes may facilitate the development of SMM materials. Structural optimizations and calculations of chemical and magnetic properties were performed for Co(II) complexes with a tripodal tetradentate phenolate-amine ligand using MP2/aug-cc-pvdz, MP2/Def2svp, and CASSCF/Def2svp methods. The Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis unravels that Co(II) ions form unusual coordinate quasi-double bonds with ligand oxygen donor atoms, and the bond strengths range from 142.01 kcal/mol to 167.36 kcal/mol but lack further spectrometric evidence. The average 151.70 kcal/mol of the Co(II-O coordinates quasi-double bonds are formed mainly by two lone pairs of electrons from the ligand phenolate donor oxygen atoms. Dispersion forces contribute 24%, 28%, 27%, and 31% to the Co(II)-ligand interaction. Theoretical results of ZFS D, transversal ZFS E, and g-factor agree well with the experimental values. Magnetic susceptibility parameters calculated based on 5 doublet roots account for 85% of results computed 40 doublet roots are specified. These insights may aid in the rational design of SMM materials and Co(II) porphyrin fullerene conjugate for CO<sub>2</sub> electroreduction with superior magnetic properties. Lone pair ; Chemistry ; Molecule ; Ligand (biochemistry) ; Natural bond orbital ; Computational chemistry ; Double bond ; Crystallography ; Density functional theory Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Porphyrin and Phthalocyanine Chemistry
Authors: А. М. Сафиулина | А. В. Лизунов | Alexey V. Ivanov | Nataliya E. Borisova | Petr I. Matveev | Sergey M. Aksenov | Д. В. Иванец
Source: Metals (article, 2025-04-29)
Field: Chemistry — Inorganic Chemistry

Uranium(VI), Thorium(IV), and Lanthanides(III) Extraction from the Eudialyte Concentrate Using the N,O-Hybrid Heterocyclic Reagents N,O-donor hybrid heterocyclic extractants have great potential for separation of actinides from lanthanides in spent nuclear fuel reprocessing processes. We demonstrate that this type of reagents can be used for primary concentration of actinides contained in eudialyte, a promising mineral containing a heavy group of lanthanides. With respect to lanthanide ions, the efficiency of their extraction decreases in the series L3 &gt;&gt; L1 &gt; L2, and the extraction of actinides decreases in the series L1 ≈ L3 &gt;&gt; L2. For the extractant L2 based on 2,2′-bipyridine-6,6′-dicarboxylic acid diamide, the efficiency of lanthanide purification from U, Th exceeds 50. The structure and stereochemical features of the ligands do not have a significant effect on the composition of the formed complexes. The solvation numbers are close to 1 for all range f-elements studied, except for thorium, which indicates the predominant formation of complexes with the composition ratio of 1:1. The solvation numbers 1.4–1.5 are observed for thorium(IV), and the established values indicate the formation of a mixture of complexes with the composition ratios of 1:1 and 2:1. Thorium ; Uranium ; Lanthanide ; Reagent ; Radiochemistry ; Extraction (chemistry) ; Chemistry ; Actinide ; Nuclear chemistry ; Chromatography ; Materials science ; Organic chemistry ; Ion ; Metallurgy Radioactive element chemistry and processing ; Extraction and Separation Processes ; Analytical chemistry methods development