jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sukriti Manna | Henry Chan | Avishek Ghosh | Tamoghna Chakrabarti | Subramanian K. R. S. Sankaranarayanan
Source: Computational Materials Science (article, 2023-07-26)
Field: Materials Science — Materials Chemistry

Understanding and control of Zener pinning via phase field and ensemble learning Zener diode ; Grain size ; Zener pinning ; Materials science ; Phase (matter) ; Microstructure ; Field (mathematics) ; Statistical physics ; Machine learning ; Computer science ; Artificial intelligence ; Condensed matter physics ; Physics ; Flux pinning ; Mathematics ; Engineering ; Superconductivity ; Composite material ; Electrical engineering ; Voltage Solidification and crystal growth phenomena ; nanoparticles nucleation surface interactions ; Aluminum Alloy Microstructure Properties
Authors: Yilong Ju | Oara Neumann | Mary M. Bajomo | Yiping Zhao | Peter Nordlander | Naomi J. Halas | Ankit Patel
Source: ACS Nano (article, 2023-11-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Identifying Surface-Enhanced Raman Spectra with a Raman Library Using Machine Learning Since its discovery, surface-enhanced Raman spectroscopy (SERS) has shown outstanding promise of identifying trace amounts of unknown molecules in rapid, portable formats. However, the many different types of nanoparticles or nanostructured metallic SERS substrates created over the past few decades show substantial variability in the SERS spectra they provide. These inconsistencies have even raised speculation that substrate-specific SERS spectral libraries must be compiled for practical use of this type of spectroscopy. Here, we report a machine learning (ML) algorithm that can identify chemicals by matching their SERS spectra to those of a standard Raman spectral library. We use an approach analogous to facial recognition that utilizes feature extraction in the presence of multiple nuisance variables for spectral recognition. The key element is a metric we call "Characteristic Peak Similarity" (CaPSim) that focuses on the characteristic peaks in the SERS spectra. It has the flexibility to accommodate substrate-specific variability when quantifying the degree of similarity to a Raman spectrum. Analysis shows that CaPSim substantially outperforms existing spectral matching algorithms in terms of accuracy. This ML-based approach could greatly facilitate the spectroscopic identification of molecules in fieldable SERS applications. Raman spectroscopy ; Surface-enhanced Raman spectroscopy ; Substrate (aquarium) ; Metric (unit) ; Computer science ; Spectral line ; Artificial intelligence ; Similarity (geometry) ; Materials science ; Nanotechnology ; Raman scattering ; Biological system ; Pattern recognition (psychology) ; Analytical Chemistry (journal) ; Chemistry ; Optics ; Physics ; Engineering Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Biosensors and Analytical Detection
Authors: Jieli Chen | Xiaohong Gao | Jing Li | Zhenye Kang | Juan Bai | Tianjiao Wang | Yuliang Yuan | Chenghang You | Yu Chen | Bao Yu Xia | Xinlong Tian
Source: Electron (article, 2023-12-30)
Field: Materials Science — Materials Chemistry

Progress in MXene‐based catalysts for oxygen evolution reaction Abstract Electrochemical water splitting for hydrogen generation is considered one of the most promising strategies for reducing the use of fossil fuels and storing renewable electricity in hydrogen fuel. However, the anodic oxygen evolution process remains a bottleneck due to the remarkably high overpotential of about 300 mV to achieve a current density of 10 mA cm −2 . The key to solving this dilemma is the development of highly efficient catalysts with minimized overpotential, long‐term stability, and low cost. As a new 2D material, MXene has emerged as an intriguing material for future energy conversion technology due to its benefits, including superior conductivity, excellent hydrophilic properties, high surface area, versatile chemical composition, and ease of processing, which make it a potential constituent of the oxygen evolution catalyst layer. This review aims to summarize and discuss the recent development of oxygen evolution catalysts using MXene as a component, emphasizing the synthesis and synergistic effect of MXene‐based composite catalysts. Based on the discussions summarized in this review, we also provide future research directions regarding electronic interaction, stability, and structural evolution of MXene‐based oxygen evolution catalysts. We believe that a broader and deeper research in this area could accelerate the discovery of efficient catalysts for electrochemical oxygen evolution. Overpotential ; Oxygen evolution ; Catalysis ; Water splitting ; Materials science ; Nanotechnology ; Electrochemistry ; Fossil fuel ; Chemical engineering ; Chemistry ; Electrode ; Photocatalysis ; Engineering ; Organic chemistry MXene and MAX Phase Materials ; Electrocatalysts for Energy Conversion ; Advanced Photocatalysis Techniques
Authors: Bingbing Yang | Yiqian Liu | Shun Lan | Lvye Dou | Ce‐Wen Nan | Yuanhua Lin
Source: Journal of Applied Physics (article, 2023-03-17)
Field: Materials Science — Materials Chemistry

High-entropy design for dielectric materials: Status, challenges, and beyond Dielectric materials featured with polarization at an applied electric field have been demonstrated with a wide range of applications such as energy storage and conversion, thus triggering tremendous efforts in scientific and industrial research. To date, numerous strategies have been explored to improve the performance of dielectric materials; especially, the recently reported high-entropy design enabling flexible composition configuration and tunable functional properties has attracted increasing attention. In this contribution, we review the very recent investigations and applications of high-entropy design for dielectric materials, including dielectric energy storage, electrocalorics, piezoelectrics, and ferroelectrics, and address the challenges and remaining concerns. Finally, we suggest future research directions for the preparation and in-depth structure characterization of high-entropy dielectric materials. This review will provide a holistic view of the most state-of-the-art high-entropy dielectric materials and envision prospects of high-entropy design for dielectrics. Dielectric ; Materials science ; Engineering physics ; Entropy (arrow of time) ; Polarization (electrochemistry) ; Energy storage ; Nanotechnology ; Computer science ; Optoelectronics ; Physics ; Chemistry ; Thermodynamics Ferroelectric and Piezoelectric Materials ; Dielectric properties of ceramics ; Dielectric materials and actuators
Authors: Peilin Liu | S Z Lu | Jing Liu | Bing Xia | Gaoyuan Yang | Mo Ke | Xuezhi Zhao | Junrui Yang | Yuxuan Liu | Ciyu Ge | Guijie Liang | Wei Chen | Xinzheng Lan | Jianbing Zhang | Liang Gao | Jiang Tang
Source: InfoMat (article, 2023-12-13)
Field: Materials Science — Materials Chemistry

Double‐ended passivator enables <scp>dark‐current‐suppressed</scp> colloidal quantum dot photodiodes for <scp>CMOS‐integrated</scp> infrared imagers Abstract Lead sulfide (PbS) colloidal quantum dot (CQD) photodiodes integrated with silicon‐based readout integrated circuits (ROICs) offer a promising solution for the next‐generation short‐wave infrared (SWIR) imaging technology. Despite their potential, large‐size CQD photodiodes pose a challenge due to high dark currents resulting from surface states on non‐passivated (100) facets and trap states generated by CQD fusion. In this work, we present a novel approach to address this issue by introducing double‐ended ligands that supplementally passivate (100) facets of halide‐capped large‐size CQDs, leading to suppressed bandtail states and reduced defect concentration. Our results demonstrate that the dark current density is highly suppressed by about an order of magnitude to 9.6 nA cm −2 at −10 mV, which is among the lowest reported for PbS CQD photodiodes. Furthermore, the performance of the photodiodes is exemplary, yielding an external quantum efficiency of 50.8% (which corresponds to a responsivity of 0.532 A W −1 ) and a specific detectivity of 2.5 × 10 12 Jones at 1300 nm. By integrating CQD photodiodes with CMOS ROICs, the CQD imager provides high‐resolution (640 × 512) SWIR imaging for infrared penetration and material discrimination. image Photodiode ; Responsivity ; Dark current ; Quantum dot ; Optoelectronics ; Passivation ; Infrared ; Materials science ; Quantum efficiency ; Lead sulfide ; Avalanche photodiode ; Photodetector ; Nanotechnology ; Optics ; Detector ; Physics Quantum Dots Synthesis And Properties ; Advanced Semiconductor Detectors and Materials ; Chalcogenide Semiconductor Thin Films
Authors: Mario Lamagna | Daniele Groppi | Benedetto Nastasi
Source: International Journal of Hydrogen Energy (article, 2023-04-15)
Field: Materials Science — Materials Chemistry

Reversible solid oxide cells applications to the building sector Hydrogen can manage intermittent Renewable Energy Sources (RES), especially in high-RES share systems. The energy transition calls for mature, low cost, low space solutions bringing the attention to unitized items such as the reversible Solid Oxide Cell (rSOC). This device, made of a single unit, can work as an electrolyzer and as fuel cell with high efficiency, fuel flexibility and producing combined heat. The objective of this review is to identify and classify rSOC applications to the building sector as an effective solution and to show how much this technology is near to its commercialisation. Research & Development projects were analysed and discussed for a comprehensive overview. Conclusions show an increasing interest in the reversible technology, although it is still at pre industrialisation stage with few real applications in the building sector, of which, the majority is reported, commented, and compared in this paper for the first time. Flexibility (engineering) ; Fuel cells ; Renewable energy ; Process engineering ; Work (physics) ; Solid oxide fuel cell ; Oxide ; Hydrogen fuel ; Computer science ; Environmental economics ; Architectural engineering ; Nanotechnology ; Materials science ; Chemistry ; Mechanical engineering ; Chemical engineering ; Engineering ; Electrical engineering Advancements in Solid Oxide Fuel Cells ; Chemical Looping and Thermochemical Processes ; Advanced battery technologies research
Authors: Kai Ou | Hengyi Wan | Guangfeng Wang | Jingyuan Zhu | Siyu Dong | Tao He | Hui Yang | Zeyong Wei | Zhanshan Wang | Xinbin Cheng
Source: Nanomaterials (review, 2023-03-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Advances in Meta-Optics and Metasurfaces: Fundamentals and Applications Meta-optics based on metasurfaces that interact strongly with light has been an active area of research in recent years. The development of meta-optics has always been driven by human's pursuits of the ultimate miniaturization of optical elements, on-demand design and control of light beams, and processing hidden modalities of light. Underpinned by meta-optical physics, meta-optical devices have produced potentially disruptive applications in light manipulation and ultra-light optics. Among them, optical metalens are most fundamental and prominent meta-devices, owing to their powerful abilities in advanced imaging and image processing, and their novel functionalities in light manipulation. This review focuses on recent advances in the fundamentals and applications of the field defined by excavating new optical physics and breaking the limitations of light manipulation. In addition, we have deeply explored the metalenses and metalens-based devices with novel functionalities, and their applications in computational imaging and image processing. We also provide an outlook on this active field in the end. Miniaturization ; Optical imaging ; Optics ; Computer science ; Optical phenomena ; Nanotechnology ; Physics ; Materials science Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Optical Wireless Communication Technologies
Authors: Jan G. Rittig | Kobi Felton | Alexei A. Lapkin | Alexander Mitsos
Source: Digital Discovery (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Gibbs–Duhem-informed neural networks for binary activity coefficient prediction Gibbs–Duhem-informed neural networks provide a flexible hybrid approach to predicting binary activity coefficients with both high accuracy and thermodynamic consistency. Binary number ; Consistency (knowledge bases) ; Artificial neural network ; Activity coefficient ; Gibbs free energy ; Computer science ; Thermodynamics ; Statistical physics ; Mathematics ; Artificial intelligence ; Physics ; Chemistry ; Physical chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Advanced Thermodynamics and Statistical Mechanics
Authors: Kevin Carter-Fenk | Meili Liu | Leila Pujal | Matthias Loipersberger | Maria Tsanai | Robert M. Vernon | Julie D. Forman‐Kay | Martin Head‐Gordon | Farnaz Heidar‐Zadeh | Teresa Head‐Gordon
Source: Journal of the American Chemical Society (article, 2023-11-02)
Field: Chemistry — Physical and Theoretical Chemistry

The Energetic Origins of Pi–Pi Contacts in Proteins Accurate potential energy models of proteins must describe the many different types of noncovalent interactions that contribute to a protein's stability and structure. Pi-pi contacts are ubiquitous structural motifs in all proteins, occurring between aromatic and nonaromatic residues and play a nontrivial role in protein folding and in the formation of biomolecular condensates. Guided by a geometric criterion for isolating pi-pi contacts from classical molecular dynamics simulations of proteins, we use quantum mechanical energy decomposition analysis to determine the molecular interactions that stabilize different pi-pi contact motifs. We find that neutral pi-pi interactions in proteins are dominated by Pauli repulsion and London dispersion rather than repulsive quadrupole electrostatics, which is central to the textbook Hunter-Sanders model. This results in a notable lack of variability in the interaction profiles of neutral pi-pi contacts even with extreme changes in the dielectric medium, explaining the prevalence of pi-stacked arrangements in and between proteins. We also find interactions involving pi-containing anions and cations to be extremely malleable, interacting like neutral pi-pi contacts in polar media and like typical ion-pi interactions in nonpolar environments. Like-charged pairs such as arginine-arginine contacts are particularly sensitive to the polarity of their immediate surroundings and exhibit canonical pi-pi stacking behavior only if the interaction is mediated by environmental effects, such as aqueous solvation. Pi ; Chemistry ; Pi interaction ; Solvation ; Chemical physics ; Molecular dynamics ; Electrostatics ; Pi bond ; Stacking ; Static electricity ; Crystallography ; Computational chemistry ; Ion ; Physics ; Quantum mechanics ; Physical chemistry ; Biochemistry Crystallography and molecular interactions ; Protein Structure and Dynamics ; Advanced Chemical Physics Studies
Authors: Byungki Ryu | Jaywan Chung | Masaya Kumagai | Tomoya Mato | Yuki Ando | Sakiko Gunji | Atsumi Tanaka | Dewi Yana | Masayuki Fujimoto | Y. Imai | Yukari Katsura | Su-Dong Park
Source: iScience (article, 2023-03-27)
Field: Materials Science — Materials Chemistry

Best thermoelectric efficiency of ever-explored materials A thermoelectric device is a heat engine that directly converts heat into electricity. Many materials with a high figure of merit <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>Z</mml:mi> <mml:mi>T</mml:mi></mml:mrow> </mml:math> have been discovered in the anticipation of a high thermoelectric efficiency. However, there has been a lack of investigations on efficiency-based material evaluation, and little is known about the achievable limit of thermoelectric efficiency. Here, we report the highest thermoelectric efficiency using 12,645 published materials. The 97,841,810 thermoelectric efficiencies are calculated using 808,610 device configurations under various heat-source temperatures ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow><mml:msub><mml:mi>T</mml:mi> <mml:mi>h</mml:mi></mml:msub> </mml:mrow> </mml:math> ) when the cold-side temperature is 300 K, solving one-dimensional thermoelectric integral equations with temperature-dependent thermoelectric properties. For infinite-cascade devices, a thermoelectric efficiency larger than 33% (≈⅓) is achievable when <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow><mml:msub><mml:mi>T</mml:mi> <mml:mi>h</mml:mi></mml:msub> </mml:mrow> </mml:math> exceeds 1400 K. For single-stage devices, the best efficiency of 17.1% (≈1/6) is possible when <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow><mml:msub><mml:mi>T</mml:mi> <mml:mi>h</mml:mi></mml:msub> </mml:mrow> </mml:math> is 860 K. Leg segmentation can overcome this limit, delivering a very high efficiency of 24% (≈1/4) when <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow><mml:msub><mml:mi>T</mml:mi> <mml:mi>h</mml:mi></mml:msub> </mml:mrow> </mml:math> is 1100 K. Thermoelectric effect ; Thermoelectric materials ; Thermoelectric generator ; Materials science ; Engineering physics ; Thermoelectric cooling ; Cascade ; Energy conversion efficiency ; Waste heat ; Figure of merit ; Optoelectronics ; Thermodynamics ; Physics ; Engineering ; Chemical engineering Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; 2D Materials and Applications
Authors: Jun Wang | Qianqian Jin | Jianbo Song | Di Zhang | Bin Xu | Zhiyi Ren | Meng Wang | Shixiao Yan | Xiaoliang Sun | Chi Liu | Xiaoyu Chong | Jing Feng
Source: Journal of Advanced Ceramics (article, 2023-10-06)
Field: Materials Science — Materials Chemistry

Revealing the low thermal conductivity of high-entropy rare-earth tantalates via multi-scale defect analysis Thermal barrier coatings (TBCs) materials can improve energy conversion efficiency and reduce fossil fuel use. Herein, the novel rare earth tantalates RETaO<sub>4</sub>, as promising candidates for TBCs, were reassembled into multi-component solid solutions with a monoclinic structure to further depress the thermal conductivity via an entropy strategy. The formation mechanisms of oxygen vacancy defects, dislocations and ferroelastic domains associated with thermal conductivity are demonstrated by aberration-corrected scanning transmission electron microscopy. Compared to single-RE RETaO<sub>4</sub> and 8YSZ, the intrinsic thermal conductivity of (5RE<sub>1/5</sub>)TaO<sub>4</sub> was decreased by 35% ~ 47% and 57% ~ 69% at 1200°C, respectively, which is likely attributed to the multi-scale phonon scattering from Umklapp phonon–phonon, point defects, domain structures and dislocations. &nbsp;and low-temperature thermal conductivity are negatively correlated, as are <em>E/κ</em> and high-temperature thermal conductivity. Meanwhile, the high defects' concentration and lattice distortion in high-entropy ceramics enhances the scattering of transverse-wave phonons and reduces the transverse-wave sound velocity, leading to a decrease in the thermal conductivity and Young's modulus. In addition, 5HEC-1 has ultra-low thermal conductivity, moderate thermal expansion coefficients and high hardness among the three five-component high-entropy samples. Thus, 5HEC-1 with superior thermal barrier and mechanical properties can be used as a promising thermal insulating material. Thermal conductivity ; Materials science ; Phonon ; Phonon scattering ; Condensed matter physics ; Thermal barrier coating ; Thermal conduction ; Crystallographic defect ; Scattering ; Composite material ; Ceramic ; Optics ; Physics Thermal properties of materials ; High-Temperature Coating Behaviors ; Ferroelectric and Piezoelectric Materials
Authors: Jamie W. Gittins | Yuan Chen | Stefanie Arnold | Veronica Augustyn | Andrea Balducci | Thierry Brousse | Elżbieta Frąckowiak | Pedro Gómez‐Romero | Archana Kanwade | Lukas Köps | Plawan Kumar Jha | Dongxun Lyu | Michele Meo | Deepak Pandey | Le Pang | Volker Presser | Mario Rapisarda | Daniel Rueda-García | Saeed Saeed | Parasharam M. Shirage | Adam Ślesiński | Francesca Soavi | Jayan Thomas | Maria‐Magdalena Titirici | Hongxia Wang | Zhen Xu | Aiping Yu | Maiwen Zhang | Alexander C. Forse
Source: Journal of Power Sources (article, 2023-09-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Interlaboratory study assessing the analysis of supercapacitor electrochemistry data Supercapacitors are fast-charging energy storage devices of great importance for developing robust and climate-friendly energy infrastructures for the future. Research in this field has seen rapid growth in recent years, therefore consistent reporting practices must be implemented to enable reliable comparison of device performance. Although several studies have highlighted the best practices for analysing and reporting data from such energy storage devices, there is yet to be an empirical study investigating whether researchers in the field are correctly implementing these recommendations, and which assesses the variation in reporting between different laboratories. Here we address this deficit by carrying out the first interlaboratory study of the analysis of supercapacitor electrochemistry data. We find that the use of incorrect formulae and researchers having different interpretations of key terminologies are major causes of variability in data reporting. Furthermore we highlight the more significant variation in reported results for electrochemical profiles showing non-ideal capacitive behaviour. From the insights gained through this study, we make additional recommendations to the community to help ensure consistent reporting of performance metrics moving forward. Supercapacitor ; Computer science ; Data science ; Field (mathematics) ; Usage data ; Risk analysis (engineering) ; Business ; Electrochemistry ; World Wide Web Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Electrocatalysts for Energy Conversion
Authors: Quan Yuan | Ge Qin | Linsen Chen | Yi Zhang | Yuhang Yang | Xun Cao | Shuming Wang | Shining Zhu | Zhenlin Wang
Source: Nanophotonics (review, 2023-02-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent advanced applications of metasurfaces in multi‐dimensions Unlike traditional optical components, which rely on the gradual accumulation of light along the optical path over a distance much larger than the wavelength to form a wavefront, metasurfaces manipulate light field properties on the wavelength thickness by specially arranging various meta-atoms. Due to the ease of integration and compact planar structure, metasurfaces play a key role in the light field manipulations. Here, we review the recent advances of metasurfaces in multi-dimensions, including light wavelength, polarization, orbital angular momentum(OAM), and angular response. Progress in these fields has brought new applications in areas such as imaging, display, communication, and information encryption, etc. Finally, we also discuss the challenges and prospects of metasurfaces applications. Nanomaterials ; Nanotechnology ; Materials science ; Metamaterial ; Optoelectronics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis