jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jean‐Pascal Sutter | Virginie Béreau | Valentin Jubault | Kateryna Bretosh | Céline Pichon | Carine Duhayon
Source: Chemical Society Reviews (review, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Magnetic anisotropy of transition metal and lanthanide ions in pentagonal bipyramidal geometry The magnetic anisotropy associated with a pentagonal bipyramidal coordination sphere is examined on the basis of experimental and theoretical investigations; effects of crystal field, structural distortion, and second coordination sphere are discussed. Pentagonal bipyramidal molecular geometry ; Lanthanide ; Anisotropy ; Coordination sphere ; Crystallography ; Magnetic anisotropy ; Coordination geometry ; Ion ; Coordination number ; Materials science ; Magnetization ; Chemistry ; Transition metal ; Relaxation (psychology) ; Metal ions in aqueous solution ; Metal ; Condensed matter physics ; Geometry ; Crystal structure ; Magnetic field ; Molecule ; Physics ; Metallurgy ; Catalysis ; Mathematics ; Optics ; Organic chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Marcel Schlegel | Siran Qian | David A. Nicewicz
Source: ACS Catalysis (article, 2022-08-10)
Field: Chemistry — Organic Chemistry

Aliphatic C–H Functionalization Using Pyridine <i>N</i>-Oxides as H-Atom Abstraction Agents The alkylation and heteroarylation of unactivated tertiary, secondary, and primary C(sp<sup>3</sup>)-H bonds was achieved by employing an acridinium photoredox catalyst along with readily available pyridine <i>N</i>oxides as hydrogen atom transfer (HAT) precursors under visible light. Oxygen-centered radicals, generated by single-electron oxidation of the <i>N</i>oxides, are the proposed key intermediates whose reactivity can be easily modified by structural adjustments. A broad range of aliphatic C-H substrates with electron-donating or -withdrawing groups as well as various olefinic radical acceptors and heteroarenes were well tolerated. Chemistry ; Radical ; Pyridine ; Hydrogen atom abstraction ; Reactivity (psychology) ; Catalysis ; Photoredox catalysis ; Alkylation ; Primary (astronomy) ; Photochemistry ; Hydrogen atom ; Surface modification ; Electron transfer ; Oxygen atom ; Medicinal chemistry ; Combinatorial chemistry ; Organic chemistry ; Molecule ; Group (periodic table) ; Photocatalysis ; Physical chemistry Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions
Authors: Ryan Jacobs
Source: Computational Materials Science (article, 2022-05-24)
Field: Materials Science — Materials Chemistry

Deep learning object detection in materials science: Current state and future directions Data science ; Characterization (materials science) ; Computer science ; Nanotechnology ; Construct (python library) ; Scale (ratio) ; Object (grammar) ; Deep learning ; Artificial intelligence ; Object detection ; Segmentation ; Materials science ; Physics Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques ; Ion-surface interactions and analysis
Authors: Ahmed G. Saad | Ahmed Emad-Eldeen | Wael Z. Tawfik | Ahmed G. El‐Deen
Source: Journal of Energy Storage (article, 2022-08-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Data-driven machine learning approach for predicting the capacitance of graphene-based supercapacitor electrodes Supercapacitor ; Capacitance ; Graphene ; Electrode ; Materials science ; Computer science ; Nanotechnology ; Physics Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Electrochemical sensors and biosensors
Authors: Sharon Mitchell | Ferran Parés | Dario Faust Akl | Sean M. Collins | Demie Kepaptsoglou | Quentin M. Ramasse | Dario García-Gasulla | Javier Pérez‐Ramírez | Núria López
Source: Journal of the American Chemical Society (article, 2022-03-25)
Field: Materials Science — Materials Chemistry

Automated Image Analysis for Single-Atom Detection in Catalytic Materials by Transmission Electron Microscopy Single-atom catalytic sites may have existed in all supported transition metal catalysts since their first application. Yet, interest in the design of single-atom heterogeneous catalysts (SACs) only really grew when advances in transmission electron microscopy (TEM) permitted direct confirmation of metal site isolation. While atomic-resolution imaging remains a central characterization tool, poor statistical significance, reproducibility, and interoperability limit its scope for deriving robust characteristics about these frontier catalytic materials. Here, we introduce a customized deep-learning method for automated atom detection in image analysis, a rate-limiting step toward high-throughput TEM. Platinum atoms stabilized on a functionalized carbon support with a challenging irregular three-dimensional morphology serve as a practically relevant test system with promising scope in thermo- and electrochemical applications. The model detects over 20,000 atomic positions for the statistical analysis of important properties for establishing structure-performance relations over nanostructured catalysts, like the surface density, proximity, clustering extent, and dispersion uniformity of supported metal species. Good performance obtained on direct application of the model to an iron SAC based on carbon nitride demonstrates its generalizability for single-atom detection on carbon-related materials. The approach establishes a route to integrate artificial intelligence into routine TEM workflows. It accelerates image processing times by orders of magnitude and reduces human bias by providing an uncertainty analysis that is not readily quantifiable in manual atom identification, improving standardization and scalability. Chemistry ; Transmission electron microscopy ; Energy filtered transmission electron microscopy ; Catalysis ; Electron microscope ; Atom (system on chip) ; Transmission (telecommunications) ; Electron ; Image (mathematics) ; Scanning transmission electron microscopy ; Microscopy ; Nanotechnology ; Optics ; Organic chemistry ; Computer vision ; Nuclear physics ; Embedded system Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques ; Catalysis and Oxidation Reactions
Authors: Mohammad Rahimi | Mohammad Hossein Abbaspour‐Fard | Abbas Rohani
Source: Journal of Power Sources (article, 2022-01-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synergetic effect of N/O functional groups and microstructures of activated carbon on supercapacitor performance by machine learning Supercapacitor ; Capacitance ; Materials science ; Pyrolytic carbon ; Artificial neural network ; Electrode ; Activated carbon ; Heteroatom ; Microstructure ; Perceptron ; Biological system ; Chemical engineering ; Computer science ; Composite material ; Adsorption ; Chemistry ; Machine learning ; Engineering ; Pyrolysis Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Electrochemical sensors and biosensors
Authors: Xingjun Duan | Zhi Fang | Tao Yang | Chunyu Guo | Zhongkang Han | Debalaya Sarker | Xinmei Hou | Enhui Wang
Source: Journal of Advanced Ceramics (article, 2022-06-29)
Field: Materials Science — Materials Chemistry

Maximizing the mechanical performance of Ti3AlC2-based MAX phases with aid of machine learning Abstract Mechanical properties consisting of the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, etc., are key factors in determining the practical applications of MAX phases. These mechanical properties are mainly dependent on the strength of M-X and M-A bonds. In this study, a novel strategy based on the crystal graph convolution neural network (CGCNN) model has been successfully employed to tune these mechanical properties of Ti 3 AlC 2 -based MAX phases via the A-site substitution (Ti 3 (Al 1− x A x )C 2 ). The structure—property correlation between the A-site substitution and mechanical properties of Ti 3 (Al 1− x A x )C 2 is established. The results show that the thermodynamic stability of Ti 3 (Al 1− x A x )C 2 is enhanced with substitutions A = Ga, Si, Sn, Ge, Te, As, or Sb. The stiffness of Ti 3 AlC 2 increases with the substitution concentration of Si or As increasing, and the higher thermal shock resistance is closely associated with the substitution of Sn or Te. In addition, the plasticity of Ti 3 AlC 2 can be greatly improved when As, Sn, or Ge is used as a substitution. The findings and understandings demonstrated herein can provide universal guidance for the individual synthesis of high-performance MAX phases for various applications. Materials science ; Substitution (logic) ; Modulus ; Shear modulus ; Stiffness ; Specific modulus ; Plasticity ; Crystal structure ; Elastic modulus ; Crystallography ; Composite material ; Computer science MXene and MAX Phase Materials ; Ferroelectric and Negative Capacitance Devices ; Aluminum Alloys Composites Properties
Authors: François Mouvet | Justin Villard | Viacheslav Bolnykh | Ursula Röthlisberger
Source: Accounts of Chemical Research (article, 2022-01-13)
Field: Materials Science — Materials Chemistry

Recent Advances in First-Principles Based Molecular Dynamics First-principles molecular dynamics (FPMD) and its quantum mechanical-molecular mechanical (QM/MM) extensions are powerful tools to follow the real-time dynamics of a broad variety of systems in their ground as well as electronically excited states. The continued advances in computational power have enabled simulations of QM regions of larger sizes for more extended time scales. In addition, development of the parallel algorithms has boosted the performance of QM/MM methods even on existing computer architectures. In the case of density functional-based FPMD, systems of several hundreds to thousands of atoms can now be customarily simulated for tens to hundreds of picoseconds. In spite of this progress, the time scale limitations remain severe, especially when high-rung exchange-correlation functionals or high-level wave function based quantum mechanical methods are used. To ameliorate this, a large number of enhanced sampling methods have been introduced but most of the approaches that have been developed to increase the efficiency of FPMD based simulations sacrifice the real-time dynamics in favor of enhancing sampling. Here, we present some recent advances in boosting the efficiency of FPMD based simulations while keeping the full dynamic information. These include a highly efficient recent implementation of FPMD-based QM/MM simulations that not only enables fully flexible combinations of different electronic structure methods and force fields via a highly efficient communication library, it also fully exploits parallelism for both quantum and classical descriptions. The second type of acceleration methods we discuss is a large family of specially devised multiple-time-step algorithms that make use of suitable breakups of the total nuclear forces into fast components that can be calculated via lower level methods and slowly varying correction forces evaluated with a high-level method at long time intervals. The computational gain of this scheme mostly depends on the cost difference between the two methods and advantageous combinations can yield large speedups without compromising the accuracy of the high-level method. And finally, the third class of FPMD acceleration methods presented here are machine learning models to accelerated FPMD and their powerful combinations with multiple-time-step techniques. The combination of all the approaches enables substantial speedups of FPMD simulations of several orders of magnitude while fully preserving the real-time dynamics and accuracy. Dynamics (music) ; Computer science ; Molecular dynamics ; Chemistry ; Computational chemistry ; Physics Machine Learning in Materials Science ; Protein Structure and Dynamics ; Spectroscopy and Quantum Chemical Studies
Authors: Jingyu Hu | Yuanqiang Sun | Xin Geng | Junli Wang | Yifei Guo | Lingbo Qu | Ke Zhang | Zhaohui Li
Source: Light Science & Applications (article, 2022-06-20)
Field: Materials Science — Materials Chemistry

High-fidelity carbon dots polarity probes: revealing the heterogeneity of lipids in oncology Polarity is an integral microenvironment parameter in biological systems closely associated with a multitude of cellular processes. Abnormal polarity variations accompany the initiation and development of pathophysiological processes. Thus, monitoring the abnormal polarity is of scientific and practical importance. Current state-of-the-art monitoring techniques are primarily based on fluorescence imaging which relies on a single emission intensity and may cause inaccurate detection due to heterogeneous accumulation of the probes. Herein, we report carbon dots (CDs) with ultra-sensitive responses to polarity. The CDs exhibit two linear relationships: one between fluorescence intensity and polarity and the other between polarity and the maximum emission wavelength. The emission spectrum is an intrinsic property of the probes, independent of the excitation intensity or probe concentration. These features enable two-color imaging/quantitation of polarity changes in lipid droplets (LDs) and in the cytoplasm via in situ emission spectroscopy. The probes reveal the polarity heterogeneity in LDs which can be applied to make a distinction between cancer and normal cells, and reveal the polarity homogeneity in cytoplasm. Polarity (international relations) ; Fluorescence ; Cytoplasm ; Biophysics ; Chemistry ; Analytical Chemistry (journal) ; Nanotechnology ; Materials science ; Biology ; Optics ; Biochemistry ; Physics ; Chromatography Carbon and Quantum Dots Applications ; Advanced biosensing and bioanalysis techniques ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Shunda Qiao | Pengze Ma | V. Tsepelin | Guowei Han | Jinxing Liang | Wei Ren | Huadan Zheng | Yufei Ma
Source: Optics Letters (article, 2022-12-20)
Field: Chemistry — Spectroscopy

Super tiny quartz-tuning-fork-based light-induced thermoelastic spectroscopy sensing In this Letter, a sensitive light-induced thermoelastic spectroscopy (LITES)-based trace gas sensor by exploiting a super tiny quartz tuning fork (QTF) was demonstrated. The prong length and width of this QTF are 3500 µm and 90 µm, respectively, which determines a resonant frequency of 6.5 kHz. The low resonant frequency is beneficial to increase the energy accumulation time in a LITES sensor. The geometric dimension of QTF on the micrometer scale is advantageous to obtain a great thermal expansion and thus can produce a strong piezoelectric signal. The temperature gradient distribution of the super tiny QTF was simulated based on the finite element analysis and is higher than that of the commercial QTF with 32.768 kHz. Acetylene (C<sub>2</sub>H<sub>2</sub>) was used as the analyte. Under the same conditions, the use of the super tiny QTF achieved a 1.64-times signal improvement compared with the commercial QTF. The system shows excellent long-term stability according to the Allan deviation analysis, and a minimum detection limit (MDL) would reach 190 ppb with an integration time of 220 s. Thermoelastic damping ; Tuning fork ; Spectroscopy ; SIGNAL (programming language) ; Materials science ; Time delay and integration ; Allan variance ; Optics ; Vibration ; Finite element method ; Acoustics ; Physics ; Thermal ; Computer science ; Standard deviation ; Mathematics Spectroscopy and Laser Applications ; Photonic and Optical Devices ; Chemical Thermodynamics and Molecular Structure
Authors: Jia Chen | Dapeng Wang | Guangyuan Si | Siew Lang Teo | Qian Wang | Jiao Lin
Source: Opto-Electronic Advances (article, 2022-12-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Planar peristrophic multiplexing metasurfaces As a promising counterpart of two-dimensional metamaterials, metasurfaces enable to arbitrarily control the wavefront of light at subwavelength scale and hold promise for planar holography and applicable multiplexing devices. Nevertheless, the degrees of freedom (DoF) to orthogonally multiplex data have been almost exhausted. Compared with state-of-the-art methods that extensively employ the orthogonal basis such as wavelength, polarization or orbital angular momentum, we propose an unprecedented method of peristrophic multiplexing by combining the spatial frequency orthogonality with the subwavelength detour phase principle. The orthogonal relationship between the spatial frequency of incident light and the locally shifted building blocks of metasurfaces can be regarded as an additional DoF. We experimentally demonstrate the viability of the multiplexed holograms. Moreover, this newly-explored orthogonality is compatible with conventional DoFs. Our findings will contribute to the development of multiplexing metasurfaces and provide a novel solution to nanophotonics, such as large-capacity chip-scale devices and highly integrated communication. Multiplexing ; Planar ; Holography ; Spatial multiplexing ; Metamaterial ; Optics ; Wavefront ; Physics ; Orthogonality ; Polarization (electrochemistry) ; Spatial light modulator ; Computer science ; Optoelectronics ; Telecommunications ; MIMO ; Mathematics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Orbital Angular Momentum in Optics
Authors: Moufida Chaari | Khaoula Elhadef | Sarra Akermi | Boutheina Ben Akacha | Mariam Fourati | Ahlem Chakchouk Mtibaa | Monia Ennouri | Tanmay Sarkar | Mohammad Ali Shariati | Максим Ребезов | Slim Abdelkafi | Lotfi Mellouli | Slim Smaoui
Source: Antioxidants (article, 2022-10-24)
Field: Materials Science — Biomaterials

Novel Active Food Packaging Films Based on Gelatin-Sodium Alginate Containing Beetroot Peel Extract Currently, the exploration of natural colorants from vegetal waste has gained particular attention. Furthermore, incorporation of these natural sources into biopolymers is an encouraging environmentally friendly approach to establishing active films with biological activities for food packaging. The present study developed bioactive antioxidant films based on gelatin-sodium alginate (NaAlg) incorporated with aqueous beetroot peel extract (BPE). Firstly, the effects of combining gelatin-NaAlg and BPE at 0.25, 0.5, and 1% on the mechanical, physical, antioxidant, and antibacterial properties of the films were analyzed. With increasing BPE, mechanico-physical properties and antioxidant and anti-foodborne pathogen capacities were enhanced. Likewise, when added to gelatin-NaAlg films, BPE remarkably increased the instrumental color properties. Moreover, during 14 days of storage at 4 °C, the impact of gelatin-NaAlg coating impregnated with BPE on microbial and chemical oxidation and on the sensory characteristics of beef meat samples was periodically assessed. Interestingly, by the end of the storage, BPE at 1% limited the microbial deterioration, enhanced the instrumental color, delayed chemical oxidation, and improved sensory traits. By practicing chemometrics tools (principal component analysis and heat maps), all data provided valuable information for categorizing all samples regarding microbiological and oxidative properties, sensory features, and instrumental color. Our findings revealed the ability of gelatin-NaAlg with BPE as an antioxidant to be employed as food packaging for meat preservation. Gelatin ; Antioxidant ; Food science ; Chemistry ; Food packaging ; Sodium alginate ; Sensory analysis ; Sodium ; Biochemistry ; Organic chemistry Nanocomposite Films for Food Packaging ; Meat and Animal Product Quality ; Microencapsulation and Drying Processes
Authors: Amine Garci | Jacob A. Weber | Ryan M. Young | Masoud Kazem‐Rostami | Marco Ovalle | Yassine Beldjoudi | Ahmet Atilgan | Youn Jue Bae | Wenqi Liu | Leighton O. Jones | Charlotte L. Stern | George C. Schatz | Omar K. Farha | Michael R. Wasielewski | J. Fraser Stoddart
Source: Nature Catalysis (article, 2022-06-24)
Field: Materials Science — Materials Chemistry

Mechanically interlocked pyrene-based photocatalysts Chromophore ; Intersystem crossing ; Photochemistry ; Pyrene ; Catenane ; Stacking ; Excited state ; Chemistry ; Excimer ; Photocatalysis ; Triplet state ; Molecule ; Nanotechnology ; Materials science ; Catalysis ; Fluorescence ; Organic chemistry ; Physics Luminescence and Fluorescent Materials ; Supramolecular Chemistry and Complexes ; Porphyrin and Phthalocyanine Chemistry
Authors: Carla Ivonne La Fuente Arias | Bianca Chieregato Maniglia | Carmen C. Tadini
Source: Packaging Technology and Science (review, 2022-11-26)
Field: Materials Science — Biomaterials

Biodegradable polymers: A review about biodegradation and its implications and applications Abstract Plastic waste pollution is a global environmental problem that could be solved by biodegradable materials. In addition, its biodegradability has been important for medical applications. In this way, the biodegradability performance has been investigated for different materials under diversified environmental conditions. In this context, this review shows the main up‐to‐date biodegradable polymers (from renewable sources and fossil‐based), their structure and properties, and their biodegradability characteristics. Also, this review shows the effect of polymer properties and environmental conditions on biodegradability, methods of biodegradability and toxicity determination, modification processes to enhance biodegradability, and main applications of biodegradable polymers for agriculture, medical, and packaging. Finally, this review presents a discussion of the implications of biodegradation on the environment, the current context, and future perspectives of plastic biodegradation. Biodegradation ; Context (archaeology) ; Biodegradable polymer ; Biochemical engineering ; Waste management ; Materials science ; Polymer ; Environmental science ; Engineering ; Organic chemistry ; Chemistry ; Composite material biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Nanocomposite Films for Food Packaging
Authors: Daniela Rodriguez-Sotelo | Martín Rodríguez | Ismael Araujo-Vargas | Juan Prado-Olivarez | Alejandro Israel Barranco Gutiérrez | Francisco J. Pérez-Pinal
Source: Micromachines (review, 2022-03-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Power Losses Models for Magnetic Cores: A Review In power electronics, magnetic components are fundamental, and, unfortunately, represent one of the greatest challenges for designers because they are some of the components that lead the opposition to miniaturization and the main source of losses (both electrical and thermal). The use of ferromagnetic materials as substitutes for ferrite, in the core of magnetic components, has been proposed as a solution to this problem, and with them, a new perspective and methodology in the calculation of power losses open the way to new design proposals and challenges to overcome. Achieving a core losses model that combines all the parameters (electric, magnetic, thermal) needed in power electronic applications is a challenge. The main objective of this work is to position the reader in state-of-the-art for core losses models. This last provides, in one source, tools and techniques to develop magnetic solutions towards miniaturization applications. Details about new proposals, materials used, design steps, software tools, and miniaturization examples are provided. Miniaturization ; Power electronics ; Ferrite core ; Electronics ; Electrical engineering ; Magnetic core ; Computer science ; Engineering physics ; Engineering ; Mechanical engineering ; Electronic engineering ; Electromagnetic coil ; Voltage Magnetic Properties and Applications ; Silicon Carbide Semiconductor Technologies ; Electric Motor Design and Analysis