jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lei Wang | Yi Wen | Shulin Bai | Cheng Chang | Yichen Li | Shan Liu | Dongrui Liu | Siqi Wang | Zhe Zhao | Shaoping Zhan | Qian Cao | Xiang Gao | Hongyao Xie | Li‐Dong Zhao
Source: Nature Communications (article, 2024-05-06)
Field: Materials Science — Materials Chemistry

Realizing thermoelectric cooling and power generation in N-type PbS0.6Se0.4 via lattice plainification and interstitial doping Thermoelectrics have great potential for use in waste heat recovery to improve energy utilization. Moreover, serving as a solid-state heat pump, they have found practical application in cooling electronic products. Nevertheless, the scarcity of commercial Bi<sub>2</sub>Te<sub>3</sub> raw materials has impeded the sustainable and widespread application of thermoelectric technology. In this study, we developed a low-cost and earth-abundant PbS compound with impressive thermoelectric performance. The optimized n-type PbS material achieved a record-high room temperature ZT of 0.64 in this system. Additionally, the first thermoelectric cooling device based on n-type PbS was fabricated, which exhibits a remarkable cooling temperature difference of ~36.9 K at room temperature. Meanwhile, the power generation efficiency of a single-leg device employing our n-type PbS material reaches ~8%, showing significant potential in harvesting waste heat into valuable electrical power. This study demonstrates the feasibility of sustainable n-type PbS as a viable alternative to commercial Bi<sub>2</sub>Te<sub>3</sub>, thereby extending the application of thermoelectrics. Thermoelectric effect ; Thermoelectric materials ; Materials science ; Doping ; Thermoelectric cooling ; Waste heat ; Thermoelectric generator ; Solid-state ; Waste heat recovery unit ; Lattice (music) ; Scarcity ; Engineering physics ; Nuclear engineering ; Nanotechnology ; Process engineering ; Optoelectronics ; Thermodynamics ; Heat exchanger ; Physics ; Engineering Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Thermal Radiation and Cooling Technologies
Authors: Olga Guselnikova | Andrii Trelin | Yunqing Kang | Павел С. Постников | Makoto Kobashi | Asuka Suzuki | Lok Kumar Shrestha | Joel Henzie | Yusuke Yamauchi
Source: Nature Communications (article, 2024-05-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Pretreatment-free SERS sensing of microplastics using a self-attention-based neural network on hierarchically porous Ag foams Low-cost detection systems are needed for the identification of microplastics (MPs) in environmental samples. However, their rapid identification is hindered by the need for complex isolation and pre-treatment methods. This study describes a comprehensive sensing platform to identify MPs in environmental samples without requiring independent separation or pre-treatment protocols. It leverages the physicochemical properties of macroporous-mesoporous silver (Ag) substrates templated with self-assembled polymeric micelles to concurrently separate and analyze multiple MP targets using surface-enhanced Raman spectroscopy (SERS). The hydrophobic layer on Ag aids in stabilizing the nanostructures in the environment and mitigates biofouling. To monitor complex samples with multiple MPs and to demultiplex numerous overlapping patterns, we develop a neural network (NN) algorithm called SpecATNet that employs a self-attention mechanism to resolve the complex dependencies and patterns in SERS data to identify six common types of MPs: polystyrene, polyethylene, polymethylmethacrylate, polytetrafluoroethylene, nylon, and polyethylene terephthalate. SpecATNet uses multi-label classification to analyze multi-component mixtures even in the presence of various interference agents. The combination of macroporous-mesoporous Ag substrates and self-attention-based NN technology holds potential to enable field monitoring of MPs by generating rich datasets that machines can interpret and analyze. Microplastics ; Mesoporous material ; Materials science ; Polystyrene ; Nanotechnology ; Polyethylene glycol ; Computer science ; Chemical engineering ; Chemistry ; Polymer ; Environmental chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Microplastics and Plastic Pollution ; Biosensors and Analytical Detection
Authors: Yun‐Lan Li | Hai‐Ling Wang | Zhong‐Hong Zhu | Yufeng Wang | Fu‐Pei Liang | Hua‐Hong Zou
Source: Nature Communications (article, 2024-04-04)
Field: Materials Science — Materials Chemistry

Aggregation induced emission dynamic chiral europium(III) complexes with excellent circularly polarized luminescence and smart sensors The synthesis of dynamic chiral lanthanide complex emitters has always been difficult. Herein, we report three pairs of dynamic chiral Eu<sup>III</sup> complex emitters (R/S-Eu-R-1, R = Et/Me; R/S-Eu-Et-2) with aggregation-induced emission. In the molecular state, these Eu<sup>III</sup> complexes have almost no obvious emission, while in the aggregate state, they greatly enhance the Eu<sup>III</sup> emission through restriction of intramolecular rotation and restriction of intramolecular vibration. The asymmetry factor and the circularly polarized luminescence brightness are as high as 0.64 (<sup>5</sup>D<sub>0</sub> → <sup>7</sup>F<sub>1</sub>) and 2429 M<sup>-1</sup>cm<sup>-1</sup> of R-Eu-Et-1, achieving a rare double improvement. R-Eu-Et-1/2 exhibit excellent sensing properties for low concentrations of Cu<sup>II</sup> ions, and their detection limits are as low as 2.55 and 4.44 nM, respectively. Dynamic Eu<sup>III</sup> complexes are constructed by using chiral ligands with rotor structures or vibration units, an approach that opens a door for the construction of dynamic chiral luminescent materials. Luminescence ; Intramolecular force ; Europium ; Lanthanide ; Ion ; Materials science ; Asymmetry ; Chemistry ; Optoelectronics ; Physics ; Stereochemistry ; Organic chemistry Luminescence and Fluorescent Materials ; Lanthanide and Transition Metal Complexes ; Molecular Sensors and Ion Detection
Authors: Yuhang Liu | Xiaozhi Su | Jie Ding | Jing Zhou | Zhen Liu | Xiangjun Wei | Hong Bin Yang | Bin Liu
Source: Chemical Society Reviews (review, 2024-01-01)
Field: Materials Science — Materials Chemistry

Progress and challenges in structural, <i>in situ</i> and <i>operando</i> characterization of single-atom catalysts by X-ray based synchrotron radiation techniques Single-atom catalysts (SACs) represent the ultimate size limit of nanoscale catalysts, combining the advantages of homogeneous and heterogeneous catalysts. SACs have isolated single-atom active sites that exhibit high atomic utilization efficiency, unique catalytic activity, and selectivity. Over the past few decades, synchrotron radiation techniques have played a crucial role in studying single-atom catalysis by identifying catalyst structures and enabling the understanding of reaction mechanisms. The profound comprehension of spectroscopic techniques and characteristics pertaining to SACs is important for exploring their catalytic activity origins and devising high-performance and stable SACs for industrial applications. In this review, we provide a comprehensive overview of the recent advances in X-ray based synchrotron radiation techniques for structural characterization and <i>in situ</i>/<i>operando</i> observation of SACs under reaction conditions. We emphasize the correlation between spectral fine features and structural characteristics of SACs, along with their analytical limitations. The development of IMST with spatial and temporal resolution is also discussed along with their significance in revealing the structural characteristics and reaction mechanisms of SACs. Additionally, this review explores the study of active center states using spectral fine characteristics combined with theoretical simulations, as well as spectroscopic analysis strategies utilizing machine learning methods to address challenges posed by atomic distribution inhomogeneity in SACs while envisaging potential applications integrating artificial intelligence seamlessly with experiments for real-time monitoring of single-atom catalytic processes. Catalysis ; Characterization (materials science) ; Synchrotron radiation ; Homogeneous ; Nanoscopic scale ; Atom (system on chip) ; In situ ; Materials science ; Nanotechnology ; Synchrotron ; Atomic units ; Chemistry ; Chemical engineering ; Physics ; Optics ; Computer science ; Thermodynamics ; Organic chemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Anirban Sikdar | Frédéric Héraly | Hao Zhang | Stephen A. Hall | Kanglei Pang | Miao Zhang | Jiayin Yuan
Source: ACS Nano (article, 2024-01-17)
Field: Materials Science — Materials Chemistry

Hierarchically Porous 3D Freestanding Holey-MXene Framework via Mild Oxidation of Self-Assembled MXene Hydrogel for Ultrafast Pseudocapacitive Energy Storage The true promise of MXene as a practical supercapacitor electrode hinges on the simultaneous advancement of its three-dimensional (3D) assembly and the engineering of its nanoscopic architecture, two critical factors for facilitating mass transport and enhancing an electrode's charge-storage performance. Herein, we present a straightforward strategy to engineer robust 3D freestanding MXene (Ti<sub>3</sub>C<sub>2</sub>T<sub><i>x</i></sub>) hydrogels with hierarchically porous structures. The tetraamminezinc(II) complex cation ([Zn(NH<sub>3</sub>)<sub>4</sub>]<sup>2+</sup>) is selected to electrostatically assemble colloidal MXene nanosheets into a 3D interconnected hydrogel framework, followed by a mild oxidative acid-etching process to create nanoholes on the MXene surface. These hierarchically porous, conductive holey-MXene frameworks facilitate 3D transport of both electrons and electrolyte ions to deliver an excellent specific capacitance of 359.2 F g<sup>-1</sup> at 10 mV s<sup>-1</sup> and superb capacitance retention of 79% at 5000 mV s<sup>-1</sup>, representing a 42.2% and 15.3% improvement over pristine MXene hydrogel, respectively. Even at a commercial-standard mass loading of 10.1 mg cm<sup>-2</sup>, it maintains an impressive capacitance retention of 52% at 1000 mV s<sup>-1</sup>. This rational design of an electrode by engineering nanoholes on MXene nanosheets within a 3D porous framework dictates a significant step forward toward the practical use of MXene and other 2D materials in electrochemical energy storage systems. Supercapacitor ; Materials science ; Nanotechnology ; Energy storage ; Capacitance ; Electrode ; Self-healing hydrogels ; Porosity ; Electrochemistry ; Electrolyte ; Electrochemical energy storage ; Self-assembly ; Nanoscopic scale ; Chemical engineering ; Composite material ; Chemistry MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials
Authors: Tiantian Liang | Shunda Qiao | Yanjun Chen | Ying He | Yufei Ma
Source: Photoacoustics (article, 2024-01-26)
Field: Chemistry — Spectroscopy

High-sensitivity methane detection based on QEPAS and H-QEPAS technologies combined with a self-designed 8.7 kHz quartz tuning fork Methane (CH<sub>4</sub>) is a greenhouse gas as well as being flammable and explosive. In this manuscript, quartz-enhanced photoacoustic spectroscopy (QEPAS) and heterodyne QEPAS (H-QEPAS) exploring a self-designed quartz tuning fork (QTF) with resonance frequency (<i>f</i><sub>0</sub>) of ∼8.7 kHz was utilized to achieve sensitive CH<sub>4</sub> detection. Compared with the standard commercial 32.768 kHz QTF, this self-designed QTF with a low <i>f</i><sub>0</sub> and large prong gap has the merits of long energy accumulation time and low optical noise. The strongest line located at 6057.08 cm<sup>-1</sup> in the 2<i>v</i><sub>3</sub> overtone band of CH<sub>4</sub> was chosen as the target absorption line. A diode laser with a high output power of > 30 mW was utilized as the excitation source. Acoustic micro-resonators (AmRs) were added to the sensor architecture to amplify the intensity of acoustic waves. Compared to the bare QTF, after the addition of AmRs, a signal enhancement of 149-fold and 165-fold were obtained for QEPAS and H-QEPAS systems, respectively. The corresponding minimum detection limits (MDLs) were 711 ppb and 1.06 ppm for QEPAS and H-QEPAS sensors. Furthermore, based on Allan variance analysis the MDLs can be improved to 19 ppb and 27 ppb correspondingly. Compared to the QEPAS sensor, the H-QEPAS sensor shows significantly shorter measurement timeframes, allowing for measuring the gas concentration quickly while simultaneously obtaining <i>f</i><sub>0</sub> of QTF. Photoacoustic spectroscopy ; Allan variance ; Materials science ; SIGNAL (programming language) ; Optoelectronics ; Laser ; Optics ; Computer science ; Physics Spectroscopy and Laser Applications ; Atmospheric and Environmental Gas Dynamics ; Atmospheric Ozone and Climate
Authors: Sanjeev Gautam | Shruti Rialach | Surinder Paul | Navdeep Goyal
Source: RSC Advances (review, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

MOF/graphene oxide based composites in smart supercapacitors: a comprehensive review on the electrochemical evaluation and material development for advanced energy storage devices The surge in interest surrounding energy storage solutions, driven by the demand for electric vehicles and the global energy crisis, has spotlighted the effectiveness of carbon-based supercapacitors in meeting high-power requirements. Concurrently, metal-organic frameworks (MOFs) have gained attention as a template for their integration with graphene oxide (GO) in composite materials which have emerged as a promising avenue for developing high-power supercapacitors, elevating smart supercapacitor efficiency, cyclic stability, and durability, providing crucial insights for overcoming contemporary energy storage obstacles. The identified combination leverages the strengths of both materials, showcasing significant potential for advancing energy storage technologies in a sustainable and efficient manner. In this research, an in-depth review has been presented, in which properties, rationale and integration of MOF/GO composites have been critically examined. Various fabrication techniques have been thoroughly analyzed, emphasizing the specific attributes of MOFs, such as high surface area and modifiable porosity, in tandem with the conductive and stabilizing features of graphene oxide. Electrochemical characterizations and physicochemical mechanisms underlying MOF/GO composites have been examined, emphasizing their synergistic interaction, leading to superior electrical conductivity, mechanical robustness, and energy storage capacity. The article concludes by identifying future research directions, emphasizing sustainable production, material optimization, and integration strategies to address the persistent challenges in the field of energy storage. In essence, this research article aims to offer a concise and insightful resource for researchers engaged in overcoming the pressing energy storage issues of our time through the exploration of MOF/GO composites in smart supercapacitors. Supercapacitor ; Graphene ; Oxide ; Energy storage ; Materials science ; Electrochemical energy storage ; Nanotechnology ; Smart material ; Electrochemistry ; Electrochemical energy conversion ; Metal-organic framework ; Metallurgy ; Electrode ; Chemistry Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; MXene and MAX Phase Materials
Authors: Yuye Dou | Xiangyi Zhang | Xinbo Zhao | Xia Li | Xiaohui Jiang | Xuefeng Yan | Liangmin Yu
Source: Small (article, 2024-01-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

N, O‐Doped Walnut‐Like Porous Carbon Composite Microspheres Loaded with Fe/Co Nanoparticles for Adjustable Electromagnetic Wave Absorption This study addresses the challenge of designing simple and environmentally friendly methods for the preparation of effective electromagnetic wave (EMW) absorbing materials with tailored microstructures and multi-component regulation. N, O doped walnut-like porous carbon composite microspheres loaded with FeCo nanoparticles (WPCM/Fe-Co) are synthesized through high-temperature carbonization combined with soap-free emulsion polymerization and hydrothermal methods, avoiding the use of toxic solvents and complex conditions. The incorporation of magnetic components enhances magnetic loss, complementing dielectric loss to optimize EMW attenuation. The unique walnut-like morphology further improves impedance matching. The proportions of Fe and Co components can be adjusted to regulate the material's reflection loss, thickness, and bandwidth, allowing for fine-tuning of absorption performance. At a low filling ratio (16.7%), the optimal WPCM/Fe-Co composites exhibit a minimum reflection loss (RL<sub>min</sub>) of -48.34 dB (10.33 GHz, 3.0 mm) and an overall effective absorbing bandwidth (EAB) covering the entire C bands, X bands, and Ku bands. This work introduces a novel approach to composition regulation and presents a green synthesis method for magnetic carbon composite absorbers with high-performance EMW absorption at low loading. Reflection loss ; Materials science ; Composite number ; Dielectric loss ; Nanoparticle ; Absorption (acoustics) ; Attenuation ; Composite material ; Porosity ; Carbonization ; Chemical engineering ; Dielectric ; Magnetic nanoparticles ; Nanotechnology ; Optoelectronics ; Optics ; Scanning electron microscope Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Metamaterials and Metasurfaces Applications
Authors: Eva Prašnikar | Martin Ljubič | Andrej Perdih | Jure Borišek
Source: Artificial Intelligence Review (article, 2024-03-29)
Field: Materials Science — Materials Chemistry

Machine learning heralding a new development phase in molecular dynamics simulations Abstract Molecular dynamics (MD) simulations are a key computational chemistry technique that provide dynamic insight into the underlying atomic-level processes in the system under study. These insights not only improve our understanding of the molecular world, but also aid in the design of experiments and targeted interventions. Currently, MD is associated with several limitations, the most important of which are: insufficient sampling, inadequate accuracy of the atomistic models, and challenges with proper analysis and interpretation of the obtained trajectories. Although numerous efforts have been made to address these limitations, more effective solutions are still needed. The recent development of artificial intelligence, particularly machine learning (ML), offers exciting opportunities to address the challenges of MD. In this review we aim to familiarize readers with the basics of MD while highlighting its limitations. The main focus is on exploring the integration of deep learning with MD simulations. The advancements made by ML are systematically outlined, including the development of ML-based force fields, techniques for improved conformational space sampling, and innovative methods for trajectory analysis. Additionally, the challenges and implications associated with the integration of ML and artificial intelligence are discussed. While the potential of ML-MD fusion is clearly established, further applications are needed to confirm its superiority over traditional methods. This comprehensive overview of the new perspectives of MD, which ML has opened up, serves as a gentle introduction to the exciting phase of MD development. Computer science ; Molecular dynamics ; Phase (matter) ; Dynamics (music) ; Development (topology) ; Artificial intelligence ; Physics ; Chemistry ; Computational chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Suvodeep Sen | Manoj Palabathuni | Kevin M. Ryan | Shalini Singh
Source: ACS Energy Letters (review, 2024-07-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High Entropy Oxides: Mapping the Landscape from Fundamentals to Future Vistas High-entropy materials (HEMs) are typically crystalline, phase-pure and configurationally disordered materials that contain at least five elements evenly blended into a solid-solution framework. The discovery of high-entropy alloys (HEAs) and high-entropy oxides (HEOs) disrupted traditional notions in materials science, providing avenues for the exploration of new materials, property optimization, and the pursuit of advanced applications. While there has been significant research on HEAs, the creative breakthroughs in HEOs are still being revealed. This focus review aims at developing a structured framework for expressing the concept of HEM, with special emphasis on the crystal structure and functional properties of HEOs. Insights into the recent synthetic advances, that foster prospective outcomes and their current applications in electrocatalysis, and battery, are comprehensively discussed. Further, it sheds light on the existing constraints in HEOs, highlights the adoption of theoretical and experimental tools to tackle challenges, while delineates potential directions for exploration in energy application. Nanotechnology ; Engineering physics ; Materials science ; Engineering Magnetic and transport properties of perovskites and related materials ; High Entropy Alloys Studies ; Thermal Expansion and Ionic Conductivity
Authors: Darsith Jayachandran | Najam U Sakib | Saptarshi Das
Source: Nature Reviews Electrical Engineering (article, 2024-04-25)
Field: Materials Science — Materials Chemistry

3D integration of 2D electronics Electronics ; Context (archaeology) ; NAND gate ; Nanotechnology ; Transistor ; Integrated circuit ; Computer science ; Digital electronics ; Logic gate ; Electronic circuit ; Engineering physics ; Electronic engineering ; Electrical engineering ; Materials science ; Engineering 2D Materials and Applications ; Nanowire Synthesis and Applications ; Ga2O3 and related materials