jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Filip Gregar | Daniel Baron | Tomáš Pluháček
Source: Journal of Separation Science (review, 2025-09-01)
Field: Materials Science — Materials Chemistry

Advances in ICP‐MS‐Based Nanoparticle Characterization: Techniques and Challenges in Biological Sample Analysis The increasing use of engineered nanoparticles (NPs) in consumer and biomedical products has raised concern over their potential accumulation, transformation, and toxicity in biological systems. Accurate analytical methods are essential to detect, characterize, and quantify NPs in complex biological matrices. Inductively coupled plasma mass spectrometry (ICP-MS) has emerged as a leading technique due to its high sensitivity, elemental selectivity, and quantitative capabilities. This review critically evaluates recent advances (from January 2020 onward) in ICP-MS-based methods for analysis of NPs in biological samples. Two main strategies are discussed: single-particle ICP-MS (spICP-MS) and hyphenated techniques coupled to ICP-MS. spICP-MS allows direct determination of particle size, concentration, and metal content at environmentally relevant levels. It is the most widely used approach and is therefore examined in greater detail, with attention to extraction procedures, particle types, sample matrices, and inherent limitations. Advances in laser ablation spICP-MS for tissue imaging and spatially resolved NPs detection are also covered. Methods using hyphenated techniques, such as hydrodynamic chromatography, size-exclusion chromatography, capillary electrophoresis, Taylor dispersion analysis, and field-flow fractionation, are increasingly employed to address limitations spICP-MS. These approaches can provide enhanced insight into particle size distributions, aggregation behavior, and interactions with complex sample matrices. This review offers a comparative evaluation of both single-particle and hyphenated methods, discussing their respective advantages and limitations. Emphasis is placed on the complementarity of these techniques and how their combined use can offer a more complete understanding of NPs' fate in biological systems. Sample preparation ; Biological fluids ; Biological materials ; Analytical technique ; Nanoparticle ; Laser ablation Nanoparticles: synthesis and applications ; Analytical chemistry methods development ; Laser-induced spectroscopy and plasma
Authors: Johannes E. Fröch | Luocheng Huang | Zhihao Zhou | Virat Tara | Zhuoran Fang | Shane Colburn | Alan Zhan | Minho Choi | Arnab Manna | Andrew Tang | Zheyi Han | K. F. Böhringer | Arka Majumdar
Source: Light Science & Applications (article, 2025-06-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Full color visible imaging with crystalline silicon meta-optics Silicon is a common material of choice for semiconductor optics in the infrared spectral range, due to its low cost, well-developed high-volume manufacturing methods, high refractive index, and transparency. It is, however, typically ill-suited for applications in the visible range, due to its large absorption coefficient, especially for green and blue light. Counterintuitively, we demonstrate how ultra-thin crystalline meta-optics enable full-color imaging in the visible range. For this purpose, we employ an inverse design approach, which maximizes the volume under the broadband modulation transfer function of the meta-optics. Beyond that, we demonstrate polarization-multiplexed functionality in the visible. This is particularly important as polarization optics require high index materials, a characteristic often difficult to obtain in the visible. Optics ; Materials science ; Optoelectronics ; Visible spectrum ; Polarization (electrochemistry) ; Silicon ; Broadband ; Refractive index ; Nanophotonics ; Physics Metamaterials and Metasurfaces Applications ; Photonic Crystals and Applications ; Photonic and Optical Devices
Authors: Alex Hartley | Philip M. Williams | Álvaro Mata
Source: Advanced Healthcare Materials (review, 2025-02-19)
Field: Materials Science — Biomaterials

A Comparison of the Mechanical Properties of ECM Components and Synthetic Self‐Assembling Peptides The field of tissue engineering is increasingly moving away from a one-size-fits-all approach of simple synthetic homogeneous gels, and embracing more tailored designs to optimize cell function and differentiation for the organ of interest. Extracellular matrix (ECM) proteins are still the optimal route for controlling cell function, while a field of great promise is that of synthetic self-assembling peptides (SSAPs), which are fully biocompatible, biodegradable, and offer both the hierarchical structure and dynamic properties displayed by protein networks found in natural tissue. However, the mechanical properties of neither group have been comprehensively reviewed. In this review, rheological data and the Young's modulus of the most prevalent proteins involved in the ECM (collagen I, elastin, and fibronectin) are collated for the first time, and compared against the most widely researched SSAPs: peptide amphiphiles (PAs), β-sheets, β-hairpin peptides, and Fmoc-based gels (with a focus on PA-E3, RADA16, MAX1, and FmocFF, respectively). Fibronectin ; Extracellular matrix ; Scaffold ; Tissue engineering ; Biocompatible material ; Elastin ; Materials science ; Amphiphile ; Nanotechnology ; Peptide ; Cell function ; Function (biology) ; Homogeneous ; Biophysics ; Cell ; Chemistry ; Biomedical engineering ; Polymer ; Biochemistry ; Copolymer ; Cell biology ; Biology ; Composite material ; Engineering Supramolecular Self-Assembly in Materials ; Connective tissue disorders research ; Bone and Dental Protein Studies
Authors: Maximilian Becker | Roland R. Netz | Philip Loche | Douwe Jan Bonthuis | D. Mouhanna | Hélène Berthoumieux
Source: Physical Review Letters (article, 2025-04-14)
Field: Chemistry — Physical and Theoretical Chemistry

Dielectric Properties of Aqueous Electrolytes at the Nanoscale Despite the ubiquity of aqueous electrolytes, the effect of salt on water organization remains controversial. We introduce a nonlocal and nonlinear field theory for the nanoscale polarization of ions and water and derive the electrolyte dielectric response as a function of salt concentration to first order in a loop expansion. By comparison with molecular dynamics simulations, we show that rising salt concentration induces a dielectric permittivity decrement and Debye screening in the longitudinal susceptibility but leaves the water structure remarkably unchanged. Nanoscopic scale ; Materials science ; Aqueous solution ; Dielectric ; Electrolyte ; Nanotechnology ; Chemical physics ; Physical chemistry ; Physics ; Chemistry ; Optoelectronics ; Electrode Electrostatics and Colloid Interactions ; Spectroscopy and Quantum Chemical Studies ; Nanopore and Nanochannel Transport Studies
Authors: Hannah Osterholz | Alexander Stevens | Mia Abramsson | Dilraj Lama | Klaus Brackmann | Anna Rising | Arne Elofsson | Erik G. Marklund | Sebastian Deindl | Axel Leppert | Michael Landreh
Source: JACS Au (article, 2025-01-08)
Field: Chemistry — Spectroscopy

Native Mass Spectrometry Captures the Conformational Plasticity of Proteins with Low-Complexity Domains Disordered regions are an important functional feature of many multidomain proteins. A prime example is proteins in membraneless organelles, which contain folded domains that engage in specific interactions and disordered low-complexity (LC) domains that mediate liquid-liquid phase separation. Studying these complex architectures remains challenging due to their conformational variability. Native mass spectrometry (nMS) is routinely employed to analyze conformations and interactions of folded or disordered proteins; however, its ability to analyze proteins with disordered LC domains has not been investigated. Here, we analyze the ionization and conformational states of designed model proteins that recapitulate key features of proteins found in membraneless organelles. Our results show that charge state distributions (CSDs) in nMS reflect partial disorder regardless of the protein sequence, providing insights into their conformational plasticity and interactions. By applying the same CSD analysis to a spider silk protein fragment, we find that interactions between folded domains that trigger silk assembly simultaneously induce conformational changes in the LC domains. Lastly, using intact nucleosomes, we demonstrate that CSDs are a good predictor for the disorder content of complex native assemblies. We conclude that nMS reliably informs about the conformational landscape of proteins with LC domains, which is crucial for understanding protein condensates in cellular environments. Mass spectrometry ; Plasticity ; Chemistry ; Biophysics ; Computational biology ; Chemical physics ; Physics ; Biology ; Chromatography Mass Spectrometry Techniques and Applications ; Protein Structure and Dynamics ; Enzyme Structure and Function
Authors: Linzhe Zhang | Chengzhong Liu | Junying Han | Yawen Yang
Source: Foods (article, 2025-08-29)
Field: Chemistry — Analytical Chemistry

Variety Identification of Corn Seeds Based on Hyperspectral Imaging and Convolutional Neural Network Corn as a key food crop, has a wide range of varieties with similar appearances, making manual classification challenging. Thus, fast and non-destructive seed variety identification is crucial for improving yield and quality. Hyperspectral imaging is commonly used for non-destructive seed classification. For the advancement of smart agriculture and precision breeding, in this study, 30 corn varieties from Northwest China were analyzed using hyperspectral images (870-1709 nm) to extract spectral reflectance from the embryonic region. Traditional methods often involve selecting specific bands, which can lead to information loss and limited variety selection. In this study, information loss was reduced and manual intervention was minimized by using full-band spectral data. And preprocessing is performed using first-order derivatives to reduce the interference of noise and irrelevant information. Classification experiments were conducted using KNN, ELM, RF, 1DCNN, and an improved 1DCNN-LSTM-ATTENTION-ECA (CLA-CA) model. The CLA-CA model achieved the highest classification accuracy of 95.38%, significantly outperforming traditional machine learning and 1DCNN models. It is demonstrated that the innovative module combination method proposed in this study is able to successfully classify varieties of corn seeds, which provides a new option for the rapid and non-destructive identification of a variety of corn seeds. Hyperspectral imaging ; Convolutional neural network ; Identification (biology) ; Variety (cybernetics) ; Artificial intelligence ; Pattern recognition (psychology) ; Agronomy ; Computer science ; Biology ; Botany Spectroscopy and Chemometric Analyses
Authors: Yuting Wu | Shikun Zhong | Bona Lu | S. Liu | Youhao Xu | Wei Wang
Source: AIChE Journal (article, 2025-04-01)
Field: Chemistry — Inorganic Chemistry

Reactive simulation of an industrial‐scale <scp>FCC</scp> reaction‐regeneration full loop system Abstract This study pioneers a three‐dimensional, transient reactive simulation of an industrial fluid catalytic cracking full‐loop system. Within a two‐fluid model framework, the simulation incorporates the Energy Minimization Multiscale (EMMS)‐based models to account for the effects of mesoscale flow structures on drag and heat transfer, and integrates a 12‐lumped kinetics model and a coke combustion model to describe catalytic cracking reactions and catalyst regeneration, respectively. It finds the significant impact of reactions on solid concentration and gas velocity distributions throughout the system, particularly in the first reaction zone. The first reaction zone achieves 80% conversion of feedstock oil, with the second reaction zone contributing an additional 19% conversion. These variations in product concentration along the bed height reflect substantial differences in reaction types under varying environments. Furthermore, the simulation captures temperature changes along the solid circulation path, facilitating the determination of the heat exchanger power required to control the reaction temperature. Regeneration (biology) ; Loop (graph theory) ; Scale (ratio) ; Chemistry ; Cell biology ; Biology ; Mathematics ; Physics ; Combinatorics Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science ; Environmental remediation with nanomaterials
Authors: Yubo Tang | Sheng Huang | Wei-chih Chen | A Garu | Xitao Linghu | Qingde Wa | Shuai Huang | Jian Chen
Source: Advanced Composites and Hybrid Materials (article, 2025-01-24)
Field: Materials Science — Biomaterials

Zn-Mn-Mg alloy with superior mechanical properties and antibacterial performance Zn-Mn alloys are particularly promising biodegradable implant materials, but they are plagued by poor mechanical performance. In this work, a Zn-Mn alloy with ultrahigh strength and excellent ductility was achieved through addition of trace Mg (0.1 wt%) and equal channel angular pressing (ECAP). Specifically, the ECAP processed Zn-0.5Mn-0.1 Mg alloy exhibits an ultimate tensile strength (UTS) of 428 MPa, which is highest ever achieved in Zn-Mn-based alloys, along with a good elongation (EL) of 39%. In addition, the alloy exhibits excellent antibacterial performance against Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli). Trace Mg addition results in the formation of Mg2Zn11 and MgZn2 nano-precipitates in the alloy, which effectively pins grain growth during dynamic recrystallization (DRX) and postpones the inverse Hall–Petch relation. Consequently, the alloy possesses quite fine grains of an average grain size (AGS) of 0.71 μm, much smaller than that of its counterpart without Mg (AGS = 2.54 μm). The ultrahigh strength of the alloy is mainly ascribed to grain boundary strengthening and precipitation strengthening. The remarkable ductility of the alloy is related to deformation twinning suppression, pyramidal < c + a > slip activation, and low dislocation density. Alloy ; Materials science ; Metallurgy Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Aluminum Alloy Microstructure Properties
Authors: Manju Bala | Md Tawabur Rahman | Raiyan Al Nahean | Md. Sakib Hasan Khan
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

NO <sub>2</sub> and SO <sub>2</sub> adsorption and sensing on Janus B <sub>2</sub> SeTe: unveiling its electronic, optical, and magnetic properties through DFT and COMSOL In this study, the electronic, optical, and magnetic characteristics of a two-dimensional Janus B<sub>2</sub>SeTe monolayer, along with its potential for gas sensing applications, were examined using DFT and COMSOL simulations. The interaction and sensing capabilities of various gas molecules, including CO, CO<sub>2</sub>, NH<sub>3</sub>, SO<sub>2</sub>, H<sub>2</sub>S, HCN, CH<sub>4</sub>, and NO<sub>2,</sub> on the B<sub>2</sub>SeTe surface were systematically analyzed. Upon geometric optimization, a substantial enhancement in conductivity was observed, increasing by factors of 3.44 × 10<sup>13</sup> and 2.44 × 10<sup>7</sup> upon NO<sub>2</sub> and SO<sub>2</sub> adsorption, respectively. The pristine B<sub>2</sub>SeTe monolayer demonstrated remarkable sensitivity and selectivity toward NO<sub>2</sub> and SO<sub>2</sub>, with NO<sub>2</sub> showing a notably longer recovery time of 7.2798 × 10<sup>-4</sup> s, indicating strong and stable adsorption. The sensor device exhibited an increased response across a concentration range of 25 ppm to 300 ppm, with higher sensitivity to NO<sub>2</sub> (0.02068 ppm<sup>-1</sup>) compared to SO<sub>2</sub> (0.00953 ppm<sup>-1</sup>). Furthermore, B<sub>2</sub>SeTe displayed optical sensitivity to NO<sub>2</sub>, and the observed spin splitting under NO<sub>2</sub> adsorption revealed its magnetic sensing capability. These findings suggest that the Janus B<sub>2</sub>SeTe monolayer holds significant promise for future gas sensing applications and environmental monitoring systems. Janus ; Monolayer ; Materials science ; Adsorption ; Atomic physics ; Molecular physics ; Nanotechnology ; Chemistry ; Physical chemistry ; Physics 2D Materials and Applications ; MXene and MAX Phase Materials ; Advanced Thermoelectric Materials and Devices
Authors: Sara Sultan | Ruba A. Zenati | Hanan S. Anbar | Mohammed I. El‐Gamal | Mohammad H. Semreen
Source: ChemMedChem (review, 2025-05-13)
Field: Chemistry — Organic Chemistry

Recent Advances of Quinoline‐Based Small Molecules as Kinase Inhibitors (2020–2024) Quinoline-containing compounds have gained prominence in drug discovery as versatile scaffolds. These compounds have shown promise in the development of kinase inhibitors, which are crucial treatment options used in various cancer cases. This review explores the recent advances from 2020 to 2024 in the design, synthesis, and optimization of quinoline-based kinase inhibitors, focusing on their role in targeting key kinases, implicated in cancer signaling pathways. Quinoline derivatives exhibit significant inhibitory activity across a broad spectrum of kinases, highlighting their potential to disrupt aberrant signaling that drives tumor growth and progression. Several FDA-approved quinoline-containing compounds are utilized in clinical settings as kinase inhibitors, reinforcing their importance and relevance in clinical oncology. This review compiles the pharmacological profiles of these inhibitors spotlighting key compounds that have demonstrated potent inhibitory activities, excellent selectivity profiles, and promising preclinical or clinical outcomes. The review also addresses the challenges associated with their development and discusses future directions for optimizing quinoline-based kinase inhibitors, such as leveraging advanced drug design techniques, exploring novel targets, and expanding their use in combination therapies. By summarizing recent advancements, this review aims to provide insights into the evolving landscape of quinoline-based kinase inhibitors and their potential as next-generation anticancer therapies. Quinoline ; Kinase ; Drug discovery ; Small molecule ; Pharmacology ; Medicine ; Chemistry ; Computational biology ; Bioinformatics ; Biology ; Biochemistry Synthesis and biological activity ; Cancer Mechanisms and Therapy ; Click Chemistry and Applications
Authors: Sonia Fathi‐karkan | Abbas Rahdar | Moein Shirzad
Source: Scientific Reports (article, 2025-11-26)
Field: Materials Science — Biomaterials

Integrating machine-learning and nanotechnology to quantify pH-modulated oxaliplatin release The purpose of this work was to formulate and characterize pH-sensitive, surfactant-based nanomicelles for the targeted delivery of Oxaliplatin to breast cancer cells. A secondary aim was to utilize machine learning (ML) models to interpolate and dissect the sophisticated, pH-dependent drug release kinetics. Nanomicelles of Oxaliplatin were prepared by Pluronic F-127 through a thin-film hydration technique. The nanomicelles were characterized for size, morphology, encapsulation efficiency, and drug release profile in physiological (pH 7.4) and acidic, tumor-mimicking (pH 5.4) media. The MTT assay was used to test cytotoxicity against L929 normal fibroblasts and MCF-7 breast cancer cells. ML models (Random Forest, Gradient Boosting, SVR) were trained on experimental release data to anticipate crucial release phase changes using SHAP analysis. Prepared nanomicelles were monodisperse and spherical with hydrodynamic diameter 290.3 nm and encapsulation efficiency 40.2%. They had good pH-responsive release with cumulative release 77.5% and 43.5% at pH 5.4 and 7.4, respectively, in 96 h. Kinetic modeling revealed a shift from Fickian diffusion at pH 7.4 to anomalous transport at pH 5.4. ML models showed great interpolation performance (R² > 0.97), and SHAP analysis showed remarkable release transitions. The cytotoxicity assays were different from free Oxaliplatin with improved activity against MCF-7 cells and lower toxicity against L929 cells. Surfactant-based nanomicelles are an effective delivery platform for pH-directed delivery of Oxaliplatin to enhance its therapeutic index. Nanomedicine formulation design is enabled by ML through comprehensive release kinetics analysis. Oxaliplatin ; Drug delivery ; Nanomedicine ; Cytotoxicity ; Controlled release ; Dispersity ; MTT assay ; Drug ; Drug carrier Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Advancements in Transdermal Drug Delivery
Authors: Damien Prieur | Lucia Amidani | Elena Bazarkina | Christoph Hennig | Eleanor Lawrence Bright | Andreas Rossberg | Clara L. Silva | Kristina O. Kvashnina
Source: Chemistry - Methods (article, 2025-04-25)
Field: Chemistry — Inorganic Chemistry

Frontiers of Synchrotron Methods for Actinide Science Abstract The complexity of actinide chemistry and physics, driven by intricate electronic structures, variable oxidation states, and radioactive properties, poses significant challenges for scientific exploration. Synchrotron radiation methods, including X‐ray Absorption Spectroscopy (XAS), X‐ray Emission Spectroscopy (XES), high energy resolution fluorescence detection (HERFD) XAS, resonant inelastic X‐ray scattering (RIXS) and X‐ray Diffraction (XRD), have proven to be transformative tools in addressing these challenges. These advanced methods enable detailed investigations of local environments, oxidation states, and phase transitions, offering critical insights into nuclear fuel management, environmental remediation, and the development of advanced materials. This work highlights the developments and applications of synchrotron‐based methods and their analysis for studying actinide systems at the Rossendorf beamline at the ESRF (Grenoble, France). The results underscore the pivotal role of the combination of synchrotron techniques and advanced theoretical modeling to unravel the complexities of actinide materials. Actinide ; Synchrotron ; Physics ; Nuclear physics Radioactive element chemistry and processing ; Rare-earth and actinide compounds ; Nuclear Materials and Properties
Authors: Yuxi Wang | Yufei Wang | Bing Yin
Source: Magnetochemistry (article, 2025-01-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Theoretical Study of Pentacoordinated Lanthanide Single-Ion Magnets via Ab Initio Electronic Structure Calculation A theoretical study, based on ab initio electronic structure calculation, is performed in a group of 16 pentacoordinate Dy-SIMs. Theoretical results provide a reasonable explanation of the observed SMM performance based on a concise criterion, i.e., the co-existence of long τQTM and high Ueff. To have the desired electronic structure favoring good SMM performance, the contribution from the equatorial coordinating atoms might be even more important than that from the axial coordinating atoms. Widening the axial ∠O–Dy–O might be a probable way to improve the SMM performance of pentacoordinated Dy-SIMs. Starting from existing systems, a rigid-scan type exploration indicates the possibility of Ueff higher than 1600 K. Lanthanide ; Ab initio ; Electronic structure ; Ab initio quantum chemistry methods ; Crystallography ; Magnet ; Ion ; Chemistry ; Materials science ; Computational chemistry ; Physics ; Molecule ; Quantum mechanics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Inorganic Chemistry and Materials