jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Robin Schulte | Dustin Schade | Thomas Paululat | Till J. B. Zähringer | Christoph Kerzig | Heiko Ihmels
Source: Beilstein Journal of Organic Chemistry (article, 2024-11-21)
Field: Materials Science — Materials Chemistry

Extension of the π-system of monoaryl-substituted norbornadienes with acetylene bridges: influence on the photochemical conversion and storage of light energy The photochromic norbornadiene/quadricyclane pair is a promising system for molecular solar thermal (MOST) energy storage, with which solar energy may be converted, stored, and released as heat in one integral molecular system. Herein, we present the synthesis of mono-, bis-, and tris-norbornadiene derivatives with alkynylbenzene and alkynylnaphthalene core units, along with studies of their photochemical properties. The target compounds were synthesized by Sonogashira-Hagihara coupling reactions of 2-bromonorbornadiene and the corresponding arylacetylenes. The norbornadienes showed absorption maxima in the range of 310-345 nm and long-wavelength zero onsets of up to 420 nm. The photoisomerization quantum yields were as high as 59% per photoisomerization event and the resulting quadricyclanes showed half-lives of up to 8 h at room temperature. Furthermore, the norbornadienes were transformed quantitatively into their quadricyclane photoproducts by irradiation with green light (520 nm) in the presence of a photosensitizer. Chemistry ; Photochemistry ; Light energy ; Acetylene ; Extension (predicate logic) ; Organic chemistry Photochromic and Fluorescence Chemistry ; Photochemistry and Electron Transfer Studies ; Radical Photochemical Reactions
Authors: Jorge Sifuentes | Betty C. Galarreta | Yulán Hernández
Source: Photonics (article, 2024-12-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploring the Modelling of Gold Anisotropic Nanoparticles’ Optical Properties as a Promising Tool for Detection Systems Design Gold nanoparticles have been a central topic in the last few decades due to their excellent optical properties that can be exploited in many applications, including food analysis, materials science, and biomedicine. The basis of these unique optical properties is the phenomenon known as localized surface plasmon (LSP), which relays in the collective oscillation of the conduction band electrons in the nanoparticle when excited by electromagnetic radiation. The optical properties of the nanoparticles are critical for selecting the best nanomaterials for each application, a key factor for optimum performance, and can be tuned due to their dependence on the geometry and size of the nanoparticles, as well as the polarization of the light beam. Here, we conducted simulations to study the tunable optical properties and local electric field distribution of three types of gold nanoparticles, cubes (AuNC), boxes (AuNB), and triangular prisms (AuNT), which have relatively simple synthetic routes. Finally, we compared these results with experimental data and described possible synthetic routes to discuss the positive and negative aspects of using each type of nanoparticle for potential applications. Colloidal gold ; Materials science ; Nanoparticle ; Nanotechnology ; Anisotropy ; Computer science ; Optics ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Plasmonic and Surface Plasmon Research
Authors: Chun-Hyung Cho | Hyuntai Kim
Source: Nanomaterials (article, 2024-02-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Waveguide Inline Binary Metasurface for Wavelength-Selective Transmission and Standing Wave Focusing This study presents an innovative inline metasurface design for selective wavelength transmission and focusing. When integrated into optical fibers, it improves the stability and compatibility with techniques like wavelength division multiplexing and phase modulation. Precise parameters, determined through analytical calculations and simulations, allow for the design of multifunctional lenses within the optical fiber platform. The numerical results demonstrate unmodulated transmission for specific wavelengths, while others exhibit standing wave focusing with a 0.67 μm beam radius and a 0.31 μm depth of focus. This technology holds promise for applications in quantum experiments, sensing, and optical communication. Optics ; Wavelength ; Wavelength-division multiplexing ; Transmission (telecommunications) ; Multiplexing ; Materials science ; Modulation (music) ; Optical fiber ; Optoelectronics ; Optical communication ; Binary number ; Physics ; Telecommunications ; Computer science ; Acoustics Metamaterials and Metasurfaces Applications ; Orbital Angular Momentum in Optics ; Plasmonic and Surface Plasmon Research
Authors: Haiyang Zhang | Xinli Ye | Jian-Qing Xu | Shan Li | Xiaomin Ma | Wei Xu | Junxiong Zhang
Source: Materials (article, 2024-05-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effects of Heat Treatment on the Electromagnetic Wave Absorption Characteristics of Resorcinol Formaldehyde Silicon Dioxide Ceramic Particles In light of the pressing environmental and health issues stemming from electromagnetic pollution, advanced electromagnetic wave absorbing materials are urgently sought to solve these problems. The present study delved into the fabrication of the resorcinol formaldehyde (RF)/SiO<sub>2</sub> ceramic particles using the sol-gel route. From SEM images and XRD and XPS analysis, it can be seen that the RF/SiO<sub>2</sub> ceramic particles are successfully generated after heat treatment at 1500 °C. At room temperature, the sample treated at 1500 °C exhibited a minimum reflection loss of -47.6 dB in the range of 2-18 GHz when the matching thickness was 5.5 mm, showcasing strong attenuation capabilities. Moreover, these particles demonstrated a considerable effective electromagnetic wave absorption bandwidth of 3.14 GHz, evidencing their potential for wideband electromagnetic wave absorption. The temperature adjustment played a pivotal role in achieving optimal impedance matching. When the heat treatment temperature is increased from 800 °C to 1500 °C, the dielectric properties of the material are improved, thus achieving the best impedance matching, thereby optimizing the material's absorption properties for specific frequency ranges, which makes it possible to customize the electromagnetic wave-absorbing characteristics to meet specific requirements across a range of applications. Materials science ; Reflection loss ; Ceramic ; Electromagnetic radiation ; Attenuation ; Absorption (acoustics) ; Fabrication ; Dielectric ; Impedance matching ; Silicon dioxide ; Electrical impedance ; Composite material ; Optoelectronics ; Optics ; Electrical engineering Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies
Authors: Ciro Federico Tipaldi | Kaspars Vı̄tols | Tots Kokis | Annamarija Trausa | Anatolijs Šarakovskis
Source: Applied Sciences (article, 2024-10-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Experimental and Theoretical Comparison and Analysis of Surface-Enhanced Raman Scattering Substrates with Different Morphologies The following research paper concerns the analysis and characterisation of commercially available surface-enhanced Raman scattering (SERS) substrates. SERS has long been a potentially very powerful method with a great deal of interest around it; however, there are still many obstacles which do not allow SERS to be easily applied to real-world detection and analysis problems. As such, research around the various types of substrates is ongoing, in the hope of streamlining and improving the Raman enhancement mechanism. Scanning electron microscope images were obtained for each of the three substrates, and their features and scales were described. Enhanced Raman spectra for Rhodamine B were obtained for a range of concentrations using each of the three substrates, and, in addition, surface enhancement maps are presented. Enhancement factors were calculated for the 1358 cm−1 peak of Rhodamine B. Complementing the experimental work, theoretical FEM modelling in COMSOL Multiphysics was performed, with the resulting calculations yielding an enhancement prediction adequately accurate to the real substrates. Raman scattering ; Materials science ; Surface (topology) ; Nanotechnology ; Raman spectroscopy ; Optics ; Physics ; Geometry ; Mathematics Gold and Silver Nanoparticles Synthesis and Applications ; Nanomaterials and Printing Technologies ; Plasmonic and Surface Plasmon Research
Authors: Türker Türkoğlu
Source: DergiPark (Istanbul University) (article, 2024-11-08)
Field: Materials Science — General Materials Science

Functional grading of polymer triply periodic minimal surface structures for enhanced compressive performance and lightweight design in additive manufacturing This study explores the fabrication and performance of functionally graded gyroid lattice structures produced by fused deposition modeling (FDM) using polylactic acid (PLA). Lattice thicknesses were varied from 1 mm to 5 mm across five series to optimize weight reduction and compressive strength. Thermogravimetric (TGA) and differential thermal (DTA) analyses indicated a PLA degradation point between 350-400 °C, with peak decomposition near 400 °C. Hardness tests averaged 77.6 Shore-D, showing consistent mechanical properties across graded samples. Compression tests revealed three deformation stages: linear elasticity, elastic-plastic transition, and densification. Results showed that increased lattice thickness correlated with higher initial peak stress, ranging from 6.8 MPa at 1 mm to 25.3 MPa at 5 mm, indicating enhanced structural robustness. The study demonstrates that functionally graded lattice structures can be tailored for specific mechanical needs, supporting their suitability for lightweight, load-bearing applications in fields such as automotive and aerospace. The successful production of complex gyroid structures using FDM confirms the method’s capability in creating advanced, structurally efficient lattice designs. Compressive strength ; Materials science ; Composite material ; Polymer ; Grading (engineering) ; Structural engineering ; Engineering drawing ; Engineering ; Civil engineering Material Properties and Applications ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry ; Additive Manufacturing and 3D Printing Technologies
Authors: Zongyi Li | Suman Saurabh | Peter Hollowell | Cavan Kalonia | Thomas Andrew Waigh | Peixun Li | John R. P. Webster | John M. Seddon | Fernando Bresme | Jian R. Lu
Source: ACS Applied Materials & Interfaces (article, 2024-12-12)
Field: Chemistry — Physical and Theoretical Chemistry

pH-Dependent Conformational Plasticity of Monoclonal Antibodies at the SiO<sub>2</sub>/Water Interface: Insights from Neutron Reflectivity and Molecular Dynamics Investigating the molecular conformations of monoclonal antibodies (mAbs) adsorbed at the solid/liquid interface is crucial for understanding mAb solution stability and advancing the development of mAb-based biosensors. This study examines the pH-dependent conformational plasticity of a human IgG1k mAb, COE-3, at the SiO<sub>2</sub>/water interface under varying pH conditions (pH 5.5 and 9). By integrating neutron reflectivity (NR) and molecular dynamics (MD) simulations, we reveal that the mAb irreversibly deposits onto the interface at pH 5.5, with surface density saturation reached at 20 ppm bulk concentration. At pH 5.5, the adsorbed mAb adopts a stable "flat-on" orientation, while at pH 9, it assumes a more flexible conformation and a "tilted" orientation. This pH-dependent orientation shift is reversible and influenced by the distinct surface charge properties of the Fab and Fc fragments, with the Fc fragment more prone to desorption at higher pH. The root-mean-square deviation (RMSD) analysis further shows that COE-3 maintains structural stability upon adsorption across both pH levels, showing minimal unfolding or denaturation. These findings highlight how pH-dependent electrostatic interactions between mAb fragments and the SiO<sub>2</sub> interface drive conformational adjustments in the intact mAb, offering insights into adsorption-induced aggregation and suggesting pH modulation as a mechanism for controlling biosensor efficiency. Materials science ; Neutron ; Monoclonal antibody ; Reflectivity ; Chemical physics ; Interface (matter) ; Molecular dynamics ; Crystallography ; Biophysics ; X-ray reflectivity ; Plasticity ; Molecular physics ; Nanotechnology ; Optics ; Antibody ; Computational chemistry ; Composite material ; Thin film ; Nuclear physics ; Biology Electrostatics and Colloid Interactions ; Calcium Carbonate Crystallization and Inhibition ; Minerals Flotation and Separation Techniques
Authors: Lisa M. Rütten | Eva Liebhaber | Kai Roßnagel | Katharina J. Franke
Source: Nano Letters (article, 2024-12-19)
Field: Materials Science — Materials Chemistry

Charge-Density-Wave Control by Adatom Manipulation and Its Effect on Magnetic Nanostructures Charge-density waves (CDWs) are correlated states of matter, in which the electronic density is modulated periodically due to electronic and phononic interactions. Often, CDW phases coexist with other correlated states, such as superconductivity, spin-density waves, or Mott insulators. Controlling CDW phases may, therefore, enable the manipulation of the energy landscape of these interacting states. The transition metal dichalcogenide 2<i>H</i>-NbSe<sub>2</sub> hosts both CDW order and superconductivity, with the incommensurate CDW phase resulting in different CDW-to-lattice alignments at the atomic scale. Using scanning tunneling microscopy, we position adatoms on the surface to induce reversible CDW domain switching. We show that the domain structure critically affects other local interactions, particularly the hybridization of Yu-Shiba-Rusinov states, which emerge from exchange interactions of magnetic Fe atoms with the superconductor. Our results suggest that CDW manipulation could also be used to introduce domain walls into coupled spin chains on superconductors, potentially impacting topological superconductivity. Nanostructure ; Charge density wave ; Charge (physics) ; Materials science ; Condensed matter physics ; Nanotechnology ; Chemical physics ; Chemistry ; Physics ; Quantum mechanics ; Superconductivity 2D Materials and Applications ; Topological Materials and Phenomena ; Perovskite Materials and Applications
Authors: R. Aswani | S.R. Das | K. S. Sebastian | Jyothis Mathew | E. K. Radhakrishnan
Source: Journal of Food Science and Technology (article, 2024-05-03)
Field: Materials Science — Biomaterials

Development of biocomposite films incorporated with the extract from pitcher associated bacteria for the postharvest protection from fungi Biocomposite ; Postharvest ; Bacteria ; Food science ; Biotechnology ; Biology ; Materials science ; Botany ; Composite material Nanocomposite Films for Food Packaging ; Plant Pathogens and Fungal Diseases ; Composting and Vermicomposting Techniques
Authors: Periklis Tsiros | Vasileios Minadakis | Dingsheng Li | Haralambos Sarimveis
Source: Toxicological Sciences (article, 2024-04-18)
Field: Chemistry — Physical and Theoretical Chemistry

Parameter grouping and co-estimation in physiologically based kinetic models using genetic algorithms Physiologically based kinetic (PBK) models are widely used in pharmacology and toxicology for predicting the internal disposition of substances upon exposure, voluntarily or not. Due to their complexity, a large number of model parameters need to be estimated, either through in silico tools, in vitro experiments, or by fitting the model to in vivo data. In the latter case, fitting complex structural models on in vivo data can result in overparameterization and produce unrealistic parameter estimates. To address these issues, we propose a novel parameter grouping approach, which reduces the parametric space by co-estimating groups of parameters across compartments. Grouping of parameters is performed using genetic algorithms and is fully automated, based on a novel goodness-of-fit metric. To illustrate the practical application of the proposed methodology, two case studies were conducted. The first case study demonstrates the development of a new PBK model, while the second focuses on model refinement. In the first case study, a PBK model was developed to elucidate the biodistribution of titanium dioxide (TiO2) nanoparticles in rats following intravenous injection. A variety of parameter estimation schemes were employed. Comparative analysis based on goodness-of-fit metrics demonstrated that the proposed methodology yields models that outperform standard estimation approaches, while utilizing a reduced number of parameters. In the second case study, an existing PBK model for perfluorooctanoic acid (PFOA) in rats was extended to incorporate additional tissues, providing a more comprehensive portrayal of PFOA biodistribution. Both models were validated through independent in vivo studies to ensure their reliability. Estimation ; Algorithm ; Kinetic energy ; Computer science ; Genetic algorithm ; Estimation theory ; Biological system ; Statistical physics ; Computational biology ; Biology ; Physics ; Machine learning ; Engineering thermodynamics and calorimetric analyses ; Advanced Control Systems Optimization ; Field-Flow Fractionation Techniques
Authors: A. V. Kiselev | A. A. Nevzorov | А.А. Бурцев | V. A. Mikhalevsky | N.N. Eliseev | V. V. Ionin | А. А. Лотин
Source: Journal of Experimental and Theoretical Physics Letters (article, 2024-09-01)
Field: Materials Science — Materials Chemistry

Optically Controlled Fine-Tuning Phase Shift Cell Based on Thin-Film Ge2Sb2Te5 for Light Beam Phase Modulation We present the experimental study of free-space optical control of the optical beam phase shift caused by the formation of a layered structure in an elementary controllable cell made of phase-change material Ge 2 Sb 2 Te 5 subjected to the controlling effect of pulsed laser radiation. The phase change of the signal optical beam passing through the controlled cell from phase-change material relative to the control beam in the Jamin interferometer is demonstrated. Materials science ; Optoelectronics ; Modulation (music) ; Phase (matter) ; Optics ; Thin film ; Beam (structure) ; Nanotechnology ; Physics Phase-change materials and chalcogenides ; Liquid Crystal Research Advancements ; Photonic and Optical Devices
Authors: Fábio A. S. Leite | Piotr Wierzchowiec | Carlos Pinheiro | Laura Maggini | Davide Bonifazi
Source: Advanced Materials Technologies (article, 2024-10-03)
Field: Materials Science — Polymers and Plastics

Hybrid Screen Printable Electrolyte for Large‐Scale Flexible Electrochromic Display Production Abstract This study presents the development of a novel screen printable quasi‐solid polymer electrolyte ( p‐QSPE ) for Electrochromic Displays (ECDs) applications. p‐QSPE is composed of three key components: polyvinylidene fluoride (PVDF), a high‐dielectric constant polymer that ensures high ionic conductivity in solid‐state; glyceril propoxy triacrylate (GPTA), a UV‐cross‐linkable monomer that provides structure and durability for overprinting; titanium dioxide (TiO₂) nanoparticles, which modulate the electrolyte's rheological properties for screen printing; reducing the solvent (PC:EC) content to only 35.90 wt.%. Electrochemical Impedance Spectroscopy (EIS) revealed that this well‐designed formulation achieved an ionic conductivity of 1.17 × 10 −3 S cm −1 at room temperature, surpassing the threshold required for commercial applications. Moreover, p‐QSPE facilitated the production of fully screen printed ECDs in an industrial printing line, streamlining their production process and achieving an optimal balance between printability, overprint resilience, and device performance. Operational tests for the ECDs showed fast switching times (&lt;6 s for t 90 and &lt;2 s for t 75 ) across a wide temperature range (−20 °C to 80 °C). Additionally, the electrolyte demonstrated low charge consumption (2.10 ± 0.11 mC cm −2 ) and a lifespan exceeding 10 000 cycles. These results highlight the potential of p‐QSPE as a screen printable, high‐performance electrolyte, capable of advancing ECD manufacturing by enabling the production of fully screen‐printed, performing ECDs. Electrochromism ; Electrolyte ; Electrochromic devices ; Materials science ; Production (economics) ; Flexible display ; Computer graphics (images) ; Screen printing ; Scale (ratio) ; Nanotechnology ; Computer science ; Optoelectronics ; Electrode ; Thin-film transistor ; Chemistry ; Composite material ; Physics ; Layer (electronics) Transition Metal Oxide Nanomaterials ; TiO2 Photocatalysis and Solar Cells ; Electrowetting and Microfluidic Technologies
Authors: Laia Navarro | Arnau Garcia-Duran | Jordi Cirera
Source: Dalton Transactions (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tuning the spin-crossover properties of [Fe<sub>2</sub>] metal–organic cages A computational study on the interplay between ligand functionalization and guest effects on the transition temperature (<i>T</i><sub>1/2</sub>) in the [Fe<sub>2</sub>(L<sub>1</sub><sup>R</sup>)<sub>3</sub>]@X (L<sub>1</sub> = 1,3-bis-(3-(pyridin-2-yl)-1<i>H</i>-pyrazol-5-yl)benzene, X = H<sup>-</sup>, F<sup>-</sup>, Cl<sup>-</sup>, Br<sup>-</sup>, I<sup>-</sup> and [BF<sub>4</sub>]<sup>-</sup>, R = H, F, or CH<sub>3</sub>) family of metal-organic cages (MOCs) is presented. Our results indicate that ligand functionalization with electron-donating or electron-withdrawing groups can significantly impact the <i>T</i><sub>1/2</sub> as expected, while the guest effect in lowering the <i>T</i><sub>1/2</sub> has a linear correlation with the increasing guest size. More importantly, small guests can move away from the center of the cavity, thus enhancing the two-step characteristic of the transition. All the data can be understood by analyzing the underlying electronic structure of the studied systems in terms of the relevant d-based molecular orbitals. These results can help in the rational design of new MOCs that can operate as sensors at specific temperatures, thus accelerating the discovery of new SCO devices with tailored properties. Spin crossover ; Crossover ; Metal ; Materials science ; Spin (aerodynamics) ; Condensed matter physics ; Chemical physics ; Chemistry ; Physics ; Metallurgy ; Thermodynamics ; Computer science Magnetism in coordination complexes ; Metal-Catalyzed Oxygenation Mechanisms ; Electron Spin Resonance Studies