jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Samuel Kielar | Chen Li | Han Huang | Renjiu Hu | Carla Slebodnick | Ahmet Alatas | Zhiting Tian
Source: Nature Communications (article, 2024-08-14)
Field: Materials Science — Materials Chemistry

Anomalous lattice thermal conductivity increase with temperature in cubic GeTe correlated with strengthening of second-nearest neighbor bonds Understanding thermal transport mechanisms in phase change materials is critical to elucidating the microscopic picture of phase transitions and advancing thermal energy conversion and storage. Experiments consistently show that cubic phase germanium telluride (GeTe) has an unexpected increase in lattice thermal conductivity with rising temperature. Despite its ubiquity, resolving its origin has remained elusive. In this work, we carry out temperature-dependent lattice thermal conductivity calculations for cubic GeTe through efficient, high-order machine-learned models and additional corrections for coherence effects. We corroborate the calculated phonon properties with our inelastic X-ray scattering measurements. Our calculated lattice thermal conductivity values agree well with experiments and show a similar increasing trend. Through additional bonding strength calculations, we propose that a major contributor to the increasing lattice thermal conductivity is the strengthening of second-nearest neighbor interactions. The findings herein serve to deepen our understanding of thermal transport in phase-change materials. Thermal conductivity ; Condensed matter physics ; Materials science ; Lattice (music) ; Phonon ; k-nearest neighbors algorithm ; Phase transition ; Scattering ; Thermal ; Phonon scattering ; Thermodynamics ; Physics ; Optics ; Composite material Phase-change materials and chalcogenides ; Advanced Thermoelectric Materials and Devices ; Thermal properties of materials
Authors: Isabella W. Cordova | Gabriel Teixeira | Paulo Ribeiro‐Claro | Dinis O. Abranches | Simão P. Pinho | Olga Ferreira | João A. P. Coutinho
Source: Industrial & Engineering Chemistry Research (article, 2024-05-17)
Field: Materials Science — Materials Chemistry

Using Molecular Conformers in COSMO-RS to Predict Drug Solubility in Mixed Solvents This work explores the impact of solute conformers on the conductor-like screening model for real solvents (COSMO-RS) solubility predictions of vanillin and ethyl vanillin in water, short alcohols, and their mixed solvents. Two major conformers of these solutes and changes with solvent polarity were experimentally established by Raman spectroscopy and further confirmed by density functional theory calculations. The COSMO-RS predictions using the individual conformers show a poor description of the solubilities. Estimation with the COSMO-RS default conformer distribution gave better predictions and an intermediate behavior between the predictions obtained using each individual conformer. To further improve the description of the solubilities, the weight of each conformer was fitted to the experimental solid–liquid equilibrium data of the solute in a pure solvent at different temperatures. Better solubility predictions in ternary systems describing solubility maxima were found, suggesting a semipredictive approach to COSMO-RS. This method can predict the liquid–liquid oiling-out effect in the studied binary and ternary systems. COSMO-RS ; Solubility ; Conformational isomerism ; Drug ; Chemistry ; Thermodynamics ; Computational chemistry ; Organic chemistry ; Molecule ; Physics ; Ionic liquid ; Medicine ; Pharmacology Crystallization and Solubility Studies ; Chemical and Physical Properties in Aqueous Solutions ; Analytical Chemistry and Chromatography
Authors: Runze Zhang | Debashish Sur | Kangming Li | Julia Witt | Robert Black | Alexander W. H. Whittingham | John R. Scully | Jason Hattrick‐Simpers
Source: npj Materials Degradation (article, 2024-11-28)
Field: Materials Science — Materials Chemistry

Bayesian assessment of commonly used equivalent circuit models for corrosion analysis in electrochemical impedance spectroscopy Abstract Electrochemical Impedance Spectroscopy (EIS) is a crucial technique for assessing corrosion of metallic materials. The analysis of EIS hinges on the selection of an appropriate equivalent circuit model (ECM) that accurately characterizes the system under study. In this work, we systematically examined the applicability of three commonly used ECMs across several typical material degradation scenarios. By applying Bayesian Inference to simulated corrosion EIS data, we assessed the suitability of these ECMs under different corrosion conditions and identified regions where the EIS data lacks sufficient information to statistically substantiate the ECM structure. Additionally, we posit that the traditional approach to EIS analysis, which often requires measurements to very low frequencies, might not be always necessary to correctly model the appropriate ECM. Our study assesses the impact of omitting data from low to medium-frequency ranges on inference results and reveals that a significant portion of low-frequency measurements can be excluded without substantially compromising the accuracy of extracting system parameters. Further, we propose simple checks to the posterior distributions of the ECM components and posterior predictions, which can be used to quantitatively evaluate the suitability of a particular ECM and the minimum frequency required to be measured. This framework points to a pathway for expediting EIS acquisition by intelligently reducing low-frequency data collection and permitting on-the-fly EIS measurements. Dielectric spectroscopy ; Equivalent circuit ; Corrosion ; Electrical impedance ; Materials science ; Analytical Chemistry (journal) ; Electrochemistry ; Computer science ; Engineering ; Electrical engineering ; Chemistry ; Metallurgy ; Chromatography ; Physical chemistry Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Concrete Corrosion and Durability
Authors: Ruby Dhiman | Nancy Bazad | Riya Mukherjee | Himanshu Himanshu | Gunjan | Élcio Leal | Saheem Ahmad | Kirtanjot Kaur | V. Samuel Raj | Chung-Ming Chang | Ramendra Pati Pandey
Source: Discover Nano (review, 2024-09-07)
Field: Materials Science — Polymers and Plastics

Enhanced drug delivery with nanocarriers: a comprehensive review of recent advances in breast cancer detection and treatment Breast cancer (BC) remains a leading cause of morbidity and mortality among women worldwide, with triple-negative breast cancer (TNBC) posing significant treatment challenges due to its aggressive phenotype and resistance to conventional therapies. Recent advancements in nanocarrier technology offer promising solutions for enhancing drug delivery, improving bioavailability, and increasing drug accumulation at tumor sites through targeted approaches. This review delves into the latest innovations in BC detection and treatment, highlighting the role of nanocarriers like polymeric micelles, liposomes, and magnetic nanoparticles in overcoming the limitations of traditional therapies. Additionally, the manuscript discusses the integration of cutting-edge diagnostic tools, such as multiplex PCR-Nested Next-Generation Sequencing (mPCR-NGS) and blood-based biomarkers, which are revolutionizing early detection and molecular profiling of BC. The convergence of these technologies not only enhances therapeutic outcomes but also paves the way for personalized medicine in BC management. This comprehensive review underscores the potential of nanocarriers in transforming BC treatment and emphasizes the critical importance of early detection in improving patient prognosis. Nanocarriers ; Drug delivery ; Breast cancer ; Drug ; Medicine ; Nanotechnology ; Cancer ; Pharmacology ; Materials science ; Internal medicine Dendrimers and Hyperbranched Polymers ; RNA Interference and Gene Delivery ; Nanoparticle-Based Drug Delivery
Authors: Huaiyu Mei | Gaoxuan Wang | Yinghe Xu | Haijie He | Jun Yao | Sailing He
Source: Photoacoustics (article, 2024-07-30)
Field: Chemistry — Spectroscopy

Simultaneous measurement of methane, propane and isobutane using a compact mid-infrared photoacoustic spectrophone Hydrocarbon gas sensing is a challenging task using laser absorption spectroscopy due to the complex and broad structure of absorption lines. This application requires quick, accurate and highly sensitive detection of hydrocarbon gases concentrations. In this paper, a compact photoacoustic spectrophone was developed to simultaneously measure methane, propane and isobutane. This spectrophone uses wavelength modulation spectroscopy (WMS) with a single acoustic resonator and a single DFB laser emitting at 3368 nm, which greatly reduces the system complexity without using time-division multiplexing technology for multi-gas sensing. Due to the complex and broadband absorption of hydrocarbon gases, a novel signal processing method based on multilinear regression with Ridge regression (MLR-RG) is proposed to reduce the measurement error caused by the nonlinearity of spectra signal. For single gas measurement, the detection limits of methane, propane, and isobutane are determined to be 828 ppb, 419 ppb, and 619 ppb (SNR <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mo>=</mml:mo></mml:math> 1, integration time <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mo>=</mml:mo></mml:math> 20 s), respectively. For simultaneous multi-gas sensing in a gaseous mixture, the detection limits of propane and isobutane are determined to be 7 ppb, 68 ppb with an integration time of 860 s, 460 s, respectively. The measurement accuracy of propane and isobutane using MLR-RG is higher than that of ordinary least squares regression and partial least squares regression by 75% and 60%, respectively. The proposed algorithm based on MLR-RG provides a promising approach to process the broad overlapping absorption spectra for accurately retrieving hydrocarbon gases concentrations. Isobutane ; Propane ; Photoacoustic imaging in biomedicine ; Methane ; Infrared ; Materials science ; Analytical Chemistry (journal) ; Remote sensing ; Environmental science ; Optoelectronics ; Optics ; Chemistry ; Environmental chemistry ; Physics ; Organic chemistry ; Geology Spectroscopy and Laser Applications ; Atmospheric and Environmental Gas Dynamics ; Atmospheric Ozone and Climate
Authors: A. Bolyachkin | Ekaterina Dengina | Н. А. Кулеш | Xin Tang | H. Sepehri‐Amin | Tadakatsu Ohkubo | K. Hono
Source: npj Computational Materials (article, 2024-02-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tomography-based digital twin of Nd-Fe-B permanent magnets Abstract Many functional materials have been designed at the multiscale level. To properly simulate their physical properties, large and sophisticated computer models that can replicate microstructural features with nanometer-scale accuracy are required. This is the case for permanent magnets, which exhibit a long-standing problem of a significant offset between the simulated and experimental coercivities. To overcome this problem and resolve the Brown paradox, we propose an approach to construct large-scale finite element models based on the tomographic data from scanning electron microscopy. Our approach reconstructs a polycrystalline microstructure with actual shape, size, and packing of the grains as well as the individual regions of thin intergranular phase separated by triple junctions. Such a micromagnetic model can reproduce the experimental coercivity of ultrafine-grained Nd-Fe-B magnets along with its mechanism according to the angular dependence of coercivity. Furthermore, a remarkable role of thin triple junctions as nucleation centers for magnetization reversal is revealed. The developed digital twins of Nd-Fe-B permanent magnets can assist their optimization toward the ultimate coercivity, while the proposed tomography-based approach can be applied to a wide range of polycrystalline materials. Magnet ; Materials science ; Engineering ; Mechanical engineering Magnetic Properties of Alloys ; Hydrogen Storage and Materials ; Superconducting Materials and Applications
Authors: Cheng Hung Chu | Sunil Vyas | Yuan Luo | Pan‐Chyr Yang | Din Ping Tsai
Source: APL Photonics (article, 2024-03-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent developments in biomedical applications of metasurface optics Metasurfaces have attracted considerable attention because of their unique optical capabilities to control the fundamental properties of light, such as amplitude, phase, and polarization. The flat nature of metasurfaces can help reduce the complexities and bulk of conventional optical systems. After a decade of rapid progress, metasurfaces are close to maturity and have found their role in various optical applications. This review emphasizes the significant advancements and emerging applications of metasurfaces in biomedical optics, particularly focusing on beam shaping for laser treatments, light-sheet fluorescence microscopy, HiLo microscopy, and optical trapping. Looking forward, we discuss foreseeable challenges for integrating metasurfaces into biomedical, preclinical, and clinical systems. Optics ; Nanotechnology ; Polarization (electrochemistry) ; Microscopy ; Materials science ; Physics ; Chemistry Metamaterials and Metasurfaces Applications ; Molecular Communication and Nanonetworks ; Orbital Angular Momentum in Optics
Authors: Irini Furxhi | Massimo Perucca | Antti Joonas Koivisto | Rossella Bengalli | Paride Mantecca | Alessia Nicosia | David Burrueco-Subirà | Socorro Vázquez‐Campos | Elma Lahive | Magda Blosi | Jesús López de Ipiña | Juliana A.S.A. Oliveira | Marie Carrière | Claudia Vineis | Anna Luisa Costa
Source: Computational and Structural Biotechnology Journal (article, 2024-06-15)
Field: Materials Science — Materials Chemistry

A roadmap towards safe and sustainable by design nanotechnology: Implementation for nano-silver-based antimicrobial textile coatings production by ASINA project This report demonstrates a case study within the ASINA project, aimed at instantiating a roadmap with quantitative metrics for Safe(r) and (more) Sustainable by Design (SSbD) options. We begin with a description of ASINA's methodology across the product lifecycle, outlining the quantitative elements within: Physical-Chemical Features (PCFs), Key Decision Factors (KDFs), and Key Performance Indicators (KPIs). Subsequently, we delve in a proposed decision support tool for implementing the SSbD objectives across various dimensions-functionality, cost, environment, and human health safety-within a broader European context. We then provide an overview of the technical processes involved, including design rationales, experimental procedures, and tools/models developed within ASINA in delivering nano-silver-based antimicrobial textile coatings. The result is pragmatic, actionable metrics intended to be estimated and assessed in future SSbD applications and to be adopted in a common SSbD roadmap aligned with the EU's Green Deal objectives. The methodological approach is transparently and thoroughly described to inform similar projects through the integration of KPIs into SSbD and foster data-driven decision-making. Specific results and project data are beyond this work's scope, which is to demonstrate the ASINA roadmap and thus foster SSbD-oriented innovation in nanotechnology. Scope (computer science) ; Context (archaeology) ; Performance indicator ; Computer science ; Systems engineering ; Process management ; Key (lock) ; Risk analysis (engineering) ; Engineering ; Business Nanoparticles: synthesis and applications ; Sustainable Supply Chain Management ; Chemistry and Chemical Engineering
Authors: Izumi Hattori | Masaya Hagai | Masato Ito | Mika Sakai | Hiroki Narita | Kazuhiro J. Fujimoto | Takeshi Yanai | Shigehiro Yamaguchi
Source: Angewandte Chemie International Edition (article, 2024-03-31)
Field: Chemistry — Organic Chemistry

In Silico Screening and Experimental Verification of Near‐Infrared‐Emissive Two‐Boron‐Doped Polycyclic Aromatic Hydrocarbons Embedding two boron atoms into a polycyclic aromatic hydrocarbon (PAH) leads to the formation of a neutral analogue that is isoelectronic to the corresponding dicationic PAH skeleton, which can significantly alter its electronic structure. Based on this concept, we explore herein the identification of near-infrared (NIR)-emissive PAHs with the aid of an in silico screening method. Using perylene as the PAH scaffold, we embedded two boron atoms and fused two thiophene rings to it. Based on this design concept, all possible structures (ca. 2500 entities) were generated using a comprehensive structure generator. Time-dependent DFT calculations were conducted on all these structures, and promising candidates were extracted based on the vertical excitation energy, transition dipole moment, and atomization energy per bond. One of the extracted dithieno-diboraperylene candidates was synthesized and indeed exhibited emission at 724 nm with a quantum yield of 0.40 in toluene, demonstrating the validity of this screening method. This modification was further applied to other PAHs, and a series of thienobora-modified PAHs was synthesized. Anthracene ; Perylene ; Polycyclic aromatic hydrocarbon ; Chemistry ; Benzothiophene ; Thiophene ; Boron ; Toluene ; Triphenylene ; Infrared ; Photochemistry ; Acenaphthylene ; Computational chemistry ; Pyrene ; Molecule ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Organoboron and organosilicon chemistry
Authors: Mingjie Zou | Haiyuan Zhou | Letian Gu | Jingzi Zhang | Lei Fang
Source: Biology (review, 2024-07-23)
Field: Chemistry — Organic Chemistry

Therapeutic Target Identification and Drug Discovery Driven by Chemical Proteomics Throughout the human lifespan, from conception to the end of life, small molecules have an intrinsic relationship with numerous physiological processes. The investigation into small-molecule targets holds significant implications for pharmacological discovery. The determination of the action sites of small molecules provide clarity into the pharmacodynamics and toxicological mechanisms of small-molecule drugs, assisting in the elucidation of drug off-target effects and resistance mechanisms. Consequently, innovative methods to study small-molecule targets have proliferated in recent years, with chemical proteomics standing out as a vanguard development in chemical biology in the post-genomic age. Chemical proteomics can non-selectively identify unknown targets of compounds within complex biological matrices, with both probe and non-probe modalities enabling effective target identification. This review attempts to summarize methods and illustrative examples of small-molecule target identification via chemical proteomics. It delves deeply into the interactions between small molecules and human biology to provide pivotal directions and strategies for the discovery and comprehension of novel pharmaceuticals, as well as to improve the evaluation of drug safety. Proteomics ; Biology ; Drug discovery ; Chemical biology ; Small molecule ; Identification (biology) ; Computational biology ; Drug development ; Druggability ; Drug ; Bioinformatics ; Pharmacology ; Genetics Click Chemistry and Applications ; Computational Drug Discovery Methods ; Protein Degradation and Inhibitors
Authors: Lisha Liu | Jiaojiao Yi | Kun Xu | Zhen Liu | Mingmeng Tang | Le Dai | Xuan Gao | Yang Liu | Shuhao Wang | Zhang Zhang | Liang Shu | Jing‐Feng Li | Shujun Zhang | Yaojin Wang
Source: Nature Communications (article, 2024-12-30)
Field: Materials Science — Materials Chemistry

High piezoelectric property with exceptional stability in self-poled ferroelectric films Ferroelectric films are highly sought-after in micro-electro-mechanical systems, particularly with the trend towards miniaturization. However, their tendency to depolarize and degradation in piezoelectric properties when exposed to packaging procedures at temperatures exceeding 260 °C remains a significant challenge. Here, we reveal the prerequisites for self-poling and leverage these insights to achieve unprecedented macroscopic performance through a two-step approach involving texture construction and hierarchical heterogeneity engineering. The significant [001] texture and fine Zr/Ti heterogeneity, facilitated by a PbO-TiO<sub>2</sub> buffer, enable a piezoelectric charge coefficient of 550 pC/N in self-poled Pb(Zr<sub>0.52</sub>Ti<sub>0.48</sub>)O<sub>3</sub> film. This material demonstrates impressive resilience to elevated temperatures up to 300 °C, experiencing less than a 16% degradation in performance. Our approach can be extended to other ferroelectric systems, offering an innovative solution for high-temperature packaging and harsh environments in practical electro-mechanical applications. Piezoelectricity ; Ferroelectricity ; Materials science ; Property (philosophy) ; Stability (learning theory) ; Optoelectronics ; Nanotechnology ; Composite material ; Computer science ; Dielectric Ferroelectric and Piezoelectric Materials ; Acoustic Wave Resonator Technologies ; Dielectric materials and actuators
Authors: Alessio Monti | Stefano Vellucci | Mirko Barbuto | Luca Stefanini | Davide Ramaccia | Alessandro Toscano | Filiberto Bilotti
Source: Optics Express (preprint, 2024-07-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Design of reconfigurable Huygens metasurfaces based on Drude-like scatterers operating in the epsilon-negative regime In this study, we investigate the feasibility of designing reconfigurable transmitting metasurfaces through the use of Drude-like scatterers with purely electric response. Theoretical and numerical analyses are provided to demonstrate that the response of spherical Drude-like scatterers can be tailored to achieve complete transmission, satisfying a generalized Kerker's condition at half of their plasma frequency. This phenomenon, which arises from the co-excitation of the electric dipole and the electric quadrupole within the scatterer, also exhibits moderate broadband performance. Subsequently, we present the application of these particles as meta-atoms in the design of reconfigurable multipolar Huygens metasurfaces, outlining the technical prerequisites for achieving effective beam-steering capabilities. Finally, we explore a plausible implementation of these low-loss Drude-like scatterers at microwave frequencies using plasma discharges. Our findings propose an alternative avenue for Huygens metasurface designs, distinct from established approaches relying on dipolar meta-atoms or on core-shell geometries. Unlike these conventional methods, our approach fosters seamless integration of reconfigurability strategies in beam-steering devices. Reconfigurability ; Drude model ; Huygens–Fresnel principle ; Broadband ; Physics ; Quadrupole ; Dipole ; Optics ; Computer science ; Quantum mechanics ; Telecommunications Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis