jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tommaso Pregnolato | Marco E. Stucki | Julian M. Bopp | Maarten H. v. d. Hoeven | Alok Gokhale | Olaf Krüger | Tim Schröder
Source: APL Photonics (article, 2024-03-01)
Field: Materials Science — Materials Chemistry

Fabrication of Sawfish photonic crystal cavities in bulk diamond Color centers in diamonds are quantum systems with optically active spin-states that show long coherence times and are, therefore, a promising candidate for the development of efficient spin–photon interfaces. However, only a small portion of the emitted photons is generated by the coherent optical transition of the zero-phonon line (ZPL), which limits the overall performance of the system. Embedding these emitters in photonic crystal cavities improves the coupling to the ZPL photons and increases their emission rate. Here, we demonstrate the fabrication process of “Sawfish” cavities, a design recently proposed that has the experimentally realistic potential to simultaneously provide a high waveguide coupling efficiency and significantly enhance the emission rate. The presented process allows for the fabrication of fully suspended devices with a total length of 20.5 μm and feature sizes as small as 40 nm. The optical characterization shows fundamental mode resonances that follow the behavior expected from the corresponding design parameters and quality (Q) factors as high as (3800 ± 1200). Finally, we investigate the effects of nanofabrication on the devices and show that, despite a noticeable erosion of the fine features, the measured cavity resonances deviate by only 0.8 (1.2)% from the values estimated by simple inspection via scanning electron microscopy. This proves that the Sawfish design is robust against fabrication imperfections, which makes it an attractive choice for the development of quantum photonic networks. Fabrication ; Diamond ; Photonic crystal ; Materials science ; Nanotechnology ; Optoelectronics ; Composite material Diamond and Carbon-based Materials Research ; Photonic and Optical Devices ; Mechanical and Optical Resonators
Authors: Marco Franco‐Pérez | Farnaz Heidar‐Zadeh | Paul W. Ayers | Frank De Proft | Alberto Vela | José L. Gázquez | Paul Geerlings
Source: Chemical Science (review, 2024-01-01)
Field: Chemistry — Organic Chemistry

Temperature and external fields in conceptual density functional theory Until quite recently, Conceptual DFT (CDFT) was mainly based on the energy functional, <i>E</i>[<i>N</i>,<i>v</i>], where the number of electrons <i>N</i> and the external potential <i>v</i> are state variables. One of the strengths of CDFT, however, is the ease with which additional and/or different state variables can be incorporated. Here, the incorporation of new variables-namely temperature and external fields-is discussed, outlining the motivation for these extensions, sketching their theoretical/computational context, and presenting some elucidative examples. Using the Grand Canonical Ensemble, finite temperature can be introduced, ameliorating the <i>N</i>-differentiability problem and leading to new well-behaved chemical reactivity concepts. Incorporating temperature as an additional fundamental variable enables us to formulate a novel suite of "thermodynamic" reactivity descriptors, including important concepts like the heat capacity of electronic systems. The mathematical structure underpinning the set of (well-behaved) finite-temperature reactivity indices can guide the formulation of plausible definitions for local analogs of global descriptors. This endeavor is especially significant in the case of local hardness, a concept that has remained elusive since the inception of CDFT. The ever-increasing portfolio of experimental reaction conditions to creatively synthesize new molecules, needs the introduction of various external "fields" like electric and magnetic fields (<i>ε</i> and <i>B</i>), mechanical forces (<i>F</i>) and pressure (<i>P</i>) to describe the state of the chemical system. The conventional energy functional can be expressed in a general form, <i>E</i>[<i>N</i>,<i>v</i>,<i>X</i>], where <i>X</i> denotes the "field". Response functions to changes in the field can then be defined in analogy to classical thermodynamics. The electric field results display a case of a field-induced selectivity in a reaction channel of the Fukui function. Remarkably, atomic electronegativity and hardness in magnetic fields display a piecewise behavior in magnetic fields, associated to configurational jumps upon increasing field strength. The overall compression of their ranges for stronger fields may be insightful when investigating chemistry in extremely high fields. The electronegativity and hardness of diatomics under mechanical force can be traced back to changes in equilibrium distances in the neutral, cationic and anionic state, parallel with the evolution of an intrinsic atomic volume under pressure. Density functional theory ; Epistemology ; Computer science ; Theoretical physics ; Psychology ; Statistical physics ; Cognitive science ; Physics ; Philosophy ; Quantum mechanics Chemical Thermodynamics and Molecular Structure ; Crystallization and Solubility Studies ; Advanced Physical and Chemical Molecular Interactions
Authors: Sanghwa Moon | Evgeny Senokos | Vanessa Trouillet | Felix F. Loeffler | Volker Strauß
Source: Nanoscale (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Sustainable design of high-performance multifunctional carbon electrodes by one-step laser carbonization for supercapacitors and dopamine sensors Laser carbonization is a rapid method to produce functional carbon materials for electronic devices, but many typical carbon precursors are not sustainable and/or require extensive processing for electrochemical applications. Here, a sustainable concept to fabricate laser patterned carbon (LP-C) electrodes from biomass-derived sodium lignosulfonate, an abundant waste product from the paper industry is presented. By introducing an adhesive polymer interlayer between the sodium lignosulfonate and a graphite foil current collector, stable, abrasion-resistant LP-C electrodes can be fabricated in a single laser irradiation step. The electrode properties can be systematically tuned by controlling the laser processing parameters. The optimized LP-C electrodes demonstrate a promising performance in supercapacitors and electrochemical dopamine biosensors. They exhibit high areal capacitances of 38.9 mF cm<sup>-2</sup> in 1 M H<sub>2</sub>SO<sub>4</sub> and high energy and power densities of 4.3 μW h cm<sup>-2</sup> and 16 mW cm<sup>-2</sup> in 17 M NaClO<sub>4</sub>, showing the best performance among biomass-derived LP-C materials reported so far. After 20 000 charge/discharge cycles, they retain a high capacitance of 81%. Dopamine was linearly detected in the range of 0.1 to 20 μM with an extrapolated limit of detection of 0.5 μM (S/N = 3) and high sensitivity (13.38 μA μM<sup>-1</sup> cm<sup>-2</sup>), demonstrating better performance than previously reported biomass-derived LP-C dopamine sensors. Materials science ; Supercapacitor ; Carbonization ; Carbon fibers ; Electrode ; Electrochemistry ; Capacitance ; Graphite ; Laser ; Laser ablation ; Nanotechnology ; FOIL method ; Chemical engineering ; Optoelectronics ; Composite material ; Chemistry ; Optics Supercapacitor Materials and Fabrication ; Electrochemical sensors and biosensors ; Conducting polymers and applications
Authors: Yajie Yang | Min Zha | D. Wang | Tianshuai Wang | Yufei Wang | Cheng Wang | Ye Yuan | Hui‐Yuan Wang
Source: Advanced Materials (article, 2024-09-16)
Field: Materials Science — Biomaterials

Responsive Protection of Magnesium Alloys From Multicorrosive Media by Constructing Nanofluidic Channels in Self‐Repairing Coatings Low-density magnesium (Mg) alloys are excellent engineering materials, and can significantly reduce energy consumption by replacing existing steel and aluminum materials. However, Mg species are susceptible to corrosion, especially in harsh environments (high-temperature or acidic), severely limiting the range of practical applications. Here, 2D covalent organic framework (COF) is synthesized with pore diameters ranging from 1.5 to 2.9 nm to obtain ultrafast nanofluidic channels. Loaded with silver (Ag<sup>+</sup>) ions, 2-mercaptobenzimidazole (2-MB) inhibitors are immobilized in the COF channels through the silver bridges. Based on the strong metal-complexing capability, Ag<sup>+</sup> ions precipitated with various corrosive media (Cl<sup>-</sup>, Br<sup>-</sup>, I<sup>-</sup>, SO<sub>3</sub> <sup>2-</sup>, S<sup>2-</sup>, S<sub>2</sub>O<sub>3</sub> <sup>2-</sup> SO<sub>4</sub> <sup>2-</sup>, CO<sub>3</sub> <sup>2-</sup>, PO<sub>4</sub> <sup>3-</sup>); meanwhile, the 2-MB inhibitors are rapidly released through the nanofluidic channels, forming a passivation film as a corrosion barrier to protect the Mg substrate. After integration with commercial polyethersulfone (PES), the COF-based coating exhibits high repairing capability achieving 100% damage restoration within 7 h, outperforming all existing coatings of Mg alloys. Notably, the coating shows almost complete protection of Mg alloys after being treated in respective 473 K, acidic (pH ≈4.0), and alkaline (pH ≈10.0) environments. Materials science ; Magnesium ; Nanotechnology ; Self-healing ; Metallurgy Magnesium Alloys: Properties and Applications ; MXene and MAX Phase Materials ; Corrosion Behavior and Inhibition
Authors: Michelle L. Personick | Abdoulie A. Jallow | Gabriel C. Halford | Lane A. Baker
Source: Chemistry of Materials (article, 2024-03-14)
Field: Chemistry — Electrochemistry

Nanomaterials Synthesis Discovery via Parallel Electrochemical Deposition Electrodeposition of nanoparticles is investigated with a multichannel potentiostat in electrochemical and chemical arrays. <i>De novo</i> deposition and shape control of palladium nanoparticles are explored in arrays with a two-stage strategy. Initial conditions for electrodeposition of materials are discovered in a first stage and then used in a second stage to logically expand chemical and electrochemical parameters. Shape control is analyzed primarily with scanning electron microscopy. Using this approach, optimized conditions for the electrodeposition of cubic palladium nanoparticles were identified from a set of previously untested electrodeposition conditions. The parameters discovered through the array format were then successfully extrapolated to a traditional bulk three-electrode electrochemical cell. Electrochemical arrays were also used to explore electrodeposition parameters reported in previous bulk studies, further demonstrating the correspondence between the array and bulk systems. These results broadly highlight opportunities for electrochemical arrays, both for discovery and for further investigations of electrodeposition in nanomaterials synthesis. Potentiostat ; Nanomaterials ; Electrochemistry ; Nanotechnology ; Materials science ; Nanoparticle ; Deposition (geology) ; Palladium ; Electrode ; Scanning electron microscope ; Chemical engineering ; Chemistry ; Catalysis ; Organic chemistry Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Electrodeposition and Electroless Coatings
Authors: Shu Pu | Guangtao Zan | Hongmin Zhou | Kangze Dong | Xiaoge Mao | Qingsheng Wu | Tong Wu
Source: Angewandte Chemie International Edition (article, 2024-10-17)
Field: Materials Science — Materials Chemistry

Sustaining 500,000 Folding Cycles Through Bioinspired Stress Dispersion Design in Sodium‐Ion Batteries Developing super-foldable electronic materials and devices presents a significant challenge, as intrinsic conductive materials are unable to achieve numerous true-folding operations (super-foldable) due to limitations from short-range forces of chemical bonds. Consequently, super-foldable batteries remain unexplored. This work focused on sodium-ion batteries as a breakthrough point to advance super-foldable devices. By employing a "2+1" bioinspired strategy, we stepwise designed and assembled super-foldable components, from substrates to electrodes, and to ultimately device. This bioinspired approach completely disperses folding stress and thus prevents the breakage of chemical bonds, enabling the successful fabrication of the first super-foldable ion battery. This battery can withstand true-folding at any angle, in any direction, and for an unprecedented number of cycles-far outperforming current foldable phones with hinge structures. Remarkably, after 500,000 true-folding cycles, the battery's microstructure remains intact with no significant degradation of electrochemical performance. Real-time dynamic folding observations reveal an M-shaped folding structure within the bioinspired materials, which effectively disperses stress via bulged layers, dispersed arcs, and slidable microgrooves that work together across different directions and dimensions to achieve super-foldability. Mechanical simulations vividly verify this principle. This work represents a breakthrough in super-foldable devices, offering valuable insights and promoting practical application for future super-foldable devices. Folding (DSP implementation) ; Battery (electricity) ; Materials science ; Fabrication ; Stress (linguistics) ; Nanotechnology ; Hinge ; Mechanical engineering ; Engineering MXene and MAX Phase Materials ; Advancements in Battery Materials ; Supercapacitor Materials and Fabrication
Authors: Andrea Haase | José G. Barroso | Alessia Bogni | Susanne Bremer‐Hoffmann | Valérie Fessard | Arno C. Gutleb | Jan Mast | Emily McVey | Birgit Mertens | Agnes G. Oomen | Vera Ritz | Tommaso Serchi | Katherina Siewert | D. Stanco | Shirin M. Usmani | Eveline Verleysen | Olimpia Vincentini | Meike van der Zande | Francesco Cubadda
Source: EFSA Supporting Publications (article, 2024-09-01)
Field: Materials Science — Materials Chemistry

Proposal for a qualification system for New Approach Methodologies (NAMs) in the food and feed sector: example of implementation for nanomaterial risk assessment Abstract Plenty of new approach methodologies (NAMs) for risk assessment have been developed but only some are included in OECD Test Guidelines (TGs) for regulatory implementation. Nevertheless, NAMs are increasingly applied, e.g. for nanomaterial (NM) risk assessments. The EFSA Guidance on NM risk assessment suggests that NAM‐derived data concerning degradation/dissolution (in relevant biofluids), intestinal uptake/crossing, genotoxicity, cytotoxicity, oxidative stress, (pro‐)inflammatory potential and barrier integrity, for many of which no OECD TGs exist, have to be evaluated first. Consequently, NM risk assessments involve data from non‐guideline studies, requiring time‐consuming and challenging case‐by‐case evaluations. Establishing an OECD TG is a formal process aiming for international use according to the Mutual Acceptance of Data (MAD). However, not every promising NAM can be prioritised for OECD TGs. A qualification, based on an expert opinion, may enable an efficient use of adequate NAMs for a specific context‐of‐use. Furthermore, it supports the optimisation of promising NAMs for regulatory applications. Existing qualification systems operate in the context of e.g., drug development tools (FDA) and research and development into pharmaceuticals (EMA). The NAMS4NANO consortium was tasked to propose a generic framework for a qualification system for chemical risk assessment in the food and feed sector to speed up the regulatory use of NAMs. Here we describe our proposal including the process and evaluation criteria. A detailed test method description, preferably as standard operating procedures (SOPs), describing the set‐up of the NAM including its application and evaluation phase is crucial. Furthermore, the scientific validity, i.e. its reliability and relevance for the context‐of‐use, needs to be demonstrated, for which we suggest a less rigorous process compared to OECD TGs. We propose to initially establish a qualification system for NM risk assessment, aligned with the EFSA framework. This document is an interim version to stipulate a broader discussion among experts and stakeholders. Risk assessment ; Risk analysis (engineering) ; Food sector ; Business ; Computer science ; Agriculture ; Computer security ; Biology Nanoparticles: synthesis and applications
Authors: Yixuan Shi | Wei Xu | Haodong Che | Shangyan Zhao | Weiwei Chang | Xuan Li | Yuchen Lu | Chenran Xue | Dawei Zhang | Lu‐Ning Wang | Yageng Li
Source: npj Materials Degradation (article, 2024-04-24)
Field: Materials Science — Biomaterials

The effect of topological design on the degradation behavior of additively manufactured porous zinc alloy Abstract The advent of additively manufactured biodegradable porous metals presents a transformative opportunity to meet the criteria of ideal bone substitutes. Precisely tailoring their degradation behavior constitutes a pivotal aspect of this endeavor. In this study, we investigated the effects of topological designs on the degradation profile of laser powder bed fusion (LPBF) Zn scaffolds under dynamic in vitro immersion tests. Specifically, four types of Zn-0.4Mn-0.2Mg scaffolds (beam-based: diamond, face center cubic; surface-based: gyroid, schwarz-P) were designed and fabricated. The degradation mechanism of the scaffolds was comprehensively evaluated using both experimental and simulation methods. The results illuminate the profound impact of structural design on the degradation properties of the Zn alloy scaffolds. The beam-based diamond and face center cubic scaffolds exhibited a degradation rate of 0.08–0.12 mm per year with a relatively uniform degradation mode under dynamic immersion. On the contrary, the surface-based gyroid and Schwarz-P scaffolds demonstrated a notably reduced degradation rate due to lower permeability. This restricted the diffusion of medium ions within the pores, culminating in the accumulation of degradation products and more severe localized degradation. This study underscores the potential of topological design as a compelling strategy for tailoring the degradation profile of additively manufactured biodegradable scaffolds, thereby advancing their suitability as bone substitutes. Degradation (telecommunications) ; Alloy ; Porosity ; Zinc ; Materials science ; Topology (electrical circuits) ; Metallurgy ; Composite material ; Engineering ; Electronic engineering ; Electrical engineering Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Cellular and Composite Structures
Authors: Luyan Wu | Huihui Lin | Xiang Cao | Qiang Tong | Fangqi Yang | Yinxing Miao | Deju Ye | Quli Fan
Source: Angewandte Chemie (article, 2024-04-24)
Field: Materials Science — Materials Chemistry

Bioorthogonal Cu Single‐Atom Nanozyme for Synergistic Nanocatalytic Therapy, Photothermal Therapy, Cuproptosis and Immunotherapy Abstract Single‐atom nanozymes (SAzymes) with atomically dispersed active sites are potential substitutes for natural enzymes. A systematic study of its multiple functions can in‐depth understand SAzymes's nature, which remains elusive. Here, we develop a novel ultrafast synthesis of sputtered SAzymes by in situ bombarding‐embedding technique. Using this method, sputtered copper (Cu) SAzymes (CuSA) is developed with unreported unique planar Cu‐C 3 coordinated configuration. To enhance the tumor‐specific targeting, we employ a bioorthogonal approach to engineer CuSA, denoted as CuSACO. CuSACO not only exhibits minimal off‐target toxicity but also possesses exceptional ultrahigh catalase‐, oxidase‐, peroxidase‐like multienzyme activities, resulting in reactive oxygen species (ROS) storm generation for effective tumor destruction. Surprisingly, CuSACO can release Cu ions in the presence of glutathione (GSH) to induce cuproptosis, enhancing the tumor treatment efficacy. Notably, CuSACO′s remarkable photothermal properties enables precise photothermal therapy (PTT) on tumors. This, combined with nanozyme catalytic activities, cuproptosis and immunotherapy, efficiently inhibiting the growth of orthotopic breast tumors and gliomas, and lung metastasis. Our research highlights the potential of CuSACO as an innovative strategy to utilize multiple mechanism to enhance tumor therapeutic efficacy, broadening the exploration and development of enzyme‐like behavior and physiological mechanism of action of SAzymes. Bioorthogonal chemistry ; Photothermal therapy ; Immunotherapy ; Chemistry ; Nanotechnology ; Materials science ; Combinatorial chemistry ; Medicine ; Immune system ; Immunology ; Click chemistry Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications
Authors: Shiran Levy | Nathalie Lander Gower | Silvia Piperno | Sadhvikas Addamane | J. L. Reno | Asaf Albo
Source: Optics Express (article, 2024-02-27)
Field: Chemistry — Spectroscopy

Analyzing the effect of doping concentration in split-well resonant-phonon terahertz quantum cascade lasers The effect of doping concentration on the temperature performance of the novel split-well resonant-phonon (SWRP) terahertz quantum-cascade laser (THz QCL) scheme supporting a clean 4-level system design was analyzed using non-equilibrium Green's functions (NEGF) calculations. Experimental research showed that increasing the doping concentration in these designs led to better results compared to the split-well direct-phonon (SWDP) design, which has a larger overlap between its active laser states and the doping profile. However, further improvement in the temperature performance was expected, which led us to assume there was an increased gain and line broadening when increasing the doping concentration despite the reduced overlap between the doped region and the active laser states. Through simulations based on NEGF calculations we were able to study the contribution of the different scattering mechanisms on the performance of these devices. We concluded that the main mechanism affecting the lasers' temperature performance is electron-electron (e-e) scattering, which largely contributes to gain and line broadening. Interestingly, this scattering mechanism is independent of the doping location, making efforts to reduce overlap between the doped region and the active laser states less effective. Optimization of the e-e scattering thus could be reached only by fine tuning of the doping density in the devices. By uncovering the subtle relationship between doping density and e-e scattering strength, our study not only provides a comprehensive understanding of the underlying physics but also offers a strategic pathway for overcoming current limitations. This work is significant not only for its implications on specific devices but also for its potential to drive advancements in the entire THz QCL field, demonstrating the crucial role of e-e scattering in limiting temperature performance and providing essential knowledge for pushing THz QCLs to new temperature heights. Terahertz radiation ; Doping ; Laser ; Scattering ; Phonon ; Materials science ; Phonon scattering ; Optoelectronics ; Cascade ; Quantum cascade laser ; Quantum well ; Physics ; Optics ; Condensed matter physics ; Chemistry Spectroscopy and Laser Applications ; Atmospheric Ozone and Climate ; Atmospheric chemistry and aerosols