jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Alexander Ruf | Grégoire Danger
Source: Analytical Chemistry (article, 2022-10-09)
Field: Chemistry — Spectroscopy

Network Analysis Reveals Spatial Clustering and Annotation of Complex Chemical Spaces: Application to Astrochemistry How are molecules linked to each other in complex systems? In a proof-of-concept study, we have developed the method mol2net (https://zenodo.org/record/7025094) to generate and analyze the molecular network of complex astrochemical data (from high-resolution Orbitrap MS<sup>1</sup> analysis of H<sub>2</sub>O:CH<sub>3</sub>OH:NH<sub>3</sub> interstellar ice analogs) in a data-driven and unsupervised manner, without any prior knowledge about chemical reactions. The molecular network is clustered according to the initial NH<sub>3</sub> content and unlocked HCN, NH<sub>3</sub>, and H<sub>2</sub>O as spatially resolved key transformations. In comparison with the PubChem database, four subsets were annotated: (i) saturated C-backbone molecules without N, (ii) saturated N-backbone molecules, (iii) unsaturated C-backbone molecules without N, and (iv) unsaturated N-backbone molecules. These findings were validated with previous results (e.g., identifying the two major graph components as previously described N-poor and N-rich molecular groups) but with additional information about subclustering, key transformations, and molecular structures, and thus, the structural characterization of large complex organic molecules in interstellar ice analogs has been significantly refined. Chemistry ; Astrochemistry ; Molecule ; PubChem ; Characterization (materials science) ; Chemical physics ; Computational chemistry ; Biological system ; Astrophysics ; Nanotechnology ; Interstellar medium ; Organic chemistry ; Physics Analytical Chemistry and Chromatography ; Advanced Chemical Physics Studies ; Molecular Spectroscopy and Structure
Authors: Anastasia M. Kutskaya | Semyon A. Serkov | Vladimir V. Voronin | Maria S. Ledovskaya | Mikhail V. Polynski
Source: ChemistrySelect (article, 2022-03-14)
Field: Chemistry — Organic Chemistry

Negligible Substituent Effect as Key to Synthetic Versatility: a Computational‐Experimental Study of Vinyl Ethers Addition to Nitrile Oxides Abstract A tangible substituent effect may be perceived as a good feature in developing an organic reaction. This work demonstrates that, on the contrary, a zero‐slope Hammet plot should be sought. The synthesis of isoxazoles by consecutive cycloaddition of nitrile oxides to vinyl ethers and alcohols elimination was studied computationally and experimentally. We performed a Hammett study in silico to demonstrate a negligible substituent effect (i. e., broad substrate scope) in the addition of benzyl vinyl ether to nitrile oxides. The modeling was performed at the ωB97X‐V/def2‐TZVP//PBE0‐D4/def2‐TZVP+SMD(benzene) level of theory within the RIJCOSX approximation. The experimental evaluation validated the computational model. A versatile methodology for synthesizing substituted isoxazolines and isoxazoles was proposed as the main result. We present this work as a successful example of how quantum chemical modeling can re‐boost the classic Hammett approach to the optimization and design of organic synthetic methodologies. We anticipate further Hammett studies in silico , considering the current trend for data‐driven chemical research. Substituent ; Nitrile ; Cycloaddition ; Chemistry ; Computational chemistry ; Organic chemistry ; Benzene ; Combinatorial chemistry ; Computer science Organic Chemistry Cycloaddition Reactions ; Machine Learning in Materials Science ; Oxidative Organic Chemistry Reactions
Authors: Khaled Alkhuder
Source: Current Nanoscience (article, 2022-06-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Surface-Enhanced Raman Scattering: A Promising Nanotechnology forAnti-Counterfeiting and Tracking Systems Abstract: Surface-enhanced Raman Scattering (SERS) is a sensing method based on inelastic scattering of a laser beam by a reporter molecule absorbed on a plasmonic substrate. The incident laser beam induces a localized-surface plasmon resonance in the substrate, which generates an oscillating electromagnetic field on the substrate dielectric surface. Under the influence of this field, the reporter molecule absorbed on the plasmonic substrate starts to vibrate, causing inelastic scattering of the laser beam. The laser-induced electromagnetic field is also the main contributor to the enhancement observed in the intensity of the scattered light. Plasmonic substrates are nanostructured surfaces often made of noble metals. The surface enhancement of a plasmonic substrate is determined primarily by factors related to the substrate’s nano-architecture and its composition. SERS-based labeling has emerged as a reliable and sophisticated anti-counterfeiting technology with potential applications in a wide range of industries. This technology is based on detecting the SERS signals produced by SERS tags using Raman spectroscopy. SERS tags are generally made of a plasmonic substrate, a Raman reporter, and a protective coating shell. They can be engineered using a wide variety of materials and methods. Several SERS-based anticounterfeiting labels have been developed in the past two decades. Some of these labels have been successfully combined with identification systems based on artificial intelligence. The purpose of this review is to shed light on the SERS technology and the progress that has been achieved in the SERS-based tracking systems. Plasmon ; Raman scattering ; Materials science ; Substrate (aquarium) ; Laser ; Raman spectroscopy ; Nanotechnology ; Surface-enhanced Raman spectroscopy ; Surface plasmon ; Optoelectronics ; Optics ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Nanoparticles: synthesis and applications
Authors: Takuya Yamamoto | Yuan Wu | Kiyohiro Yabuuchi | Jack Haley | Kenta Yoshida | Akihiko Kimura | G.R. Odette
Source: Journal of Nuclear Materials (article, 2022-12-28)
Field: Materials Science — Materials Chemistry

Cavity evolution and void swelling in dual ion irradiated tempered martensitic steels Void (composites) ; Swelling ; Materials science ; Irradiation ; Martensite ; Ion ; Dislocation ; Transmission electron microscopy ; Helium ; Alloy ; Neutron ; Microstructure ; Crystallography ; Analytical Chemistry (journal) ; Composite material ; Chemistry ; Atomic physics ; Nanotechnology ; Nuclear physics ; Physics Fusion materials and technologies ; Nuclear Materials and Properties ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Tayrine de Souza Ormond | David Fernandes | Paulo Henrique Gonçalves Dias Diniz
Source: Microchemical Journal (article, 2022-02-28)
Field: Chemistry — Analytical Chemistry

An eco-friendly analytical methodology based on digital images for quality control of commercial Mikania glomerata syrups RGB color model ; Mathematics ; Chemometrics ; Grayscale ; Artificial intelligence ; Mean squared error ; Hue ; Partial least squares regression ; Correlation coefficient ; Pattern recognition (psychology) ; Sugar ; Statistics ; Computer science ; Food science ; Chemistry ; Machine learning ; Pixel Spectroscopy and Chemometric Analyses ; Essential Oils and Antimicrobial Activity ; Phytochemicals and Antioxidant Activities
Authors: Yufeng Luo | Mengke Li | Hongmei Yuan | Haibin Cao | Huijun Liu
Source: Journal of Physics D Applied Physics (article, 2022-12-08)
Field: Materials Science — Materials Chemistry

Accurate prediction on the lattice thermal conductivities of monolayer systems by a high-throughput descriptor Abstract Due to the vital importance of heat management in micro- and nano-electronic devices, it is quite necessary to evaluate the lattice thermal conductivity ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:msub> <mml:mi>κ</mml:mi> <mml:mrow> <mml:mtext>L</mml:mtext> </mml:mrow> </mml:msub> </mml:mrow> </mml:math> ) of two-dimensional (2D) materials. However, the accurate prediction on the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:msub> <mml:mi>κ</mml:mi> <mml:mrow> <mml:mtext>L</mml:mtext> </mml:mrow> </mml:msub> </mml:mrow> </mml:math> has been demonstrated to be a rough task, especially for systems with large unit cell and low symmetry. Here, by using the sure independence screening and sparsifying operator (SISSO) approach, we propose a physically interpretable descriptor to quickly determine the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:msub> <mml:mi>κ</mml:mi> <mml:mrow> <mml:mtext>L</mml:mtext> </mml:mrow> </mml:msub> </mml:mrow> </mml:math> of many potential monolayer systems, which are one of the fast-growing class among numerous 2D materials. It should be noted that the Pearson correlation coefficient between the real and predicted <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:msub> <mml:mi>κ</mml:mi> <mml:mrow> <mml:mtext>L</mml:mtext> </mml:mrow> </mml:msub> </mml:mrow> </mml:math> is as high as 0.98, suggesting good reliability of the derived descriptor. Beyond the initial training data, the strong predictive power of our descriptor is further confirmed by good agreement between the predicted <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:msub> <mml:mi>κ</mml:mi> <mml:mrow> <mml:mtext>L</mml:mtext> </mml:mrow> </mml:msub> </mml:mrow> </mml:math> and those calculated theoretically or measured experimentally. As such a data-driven descriptor contains only elementary properties of the monolayers, it is very beneficial for high-throughput screening of systems with desired <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:msub> <mml:mi>κ</mml:mi> <mml:mrow> <mml:mtext>L</mml:mtext> </mml:mrow> </mml:msub> </mml:mrow> </mml:math> . Algorithm ; Computer science ; Artificial intelligence ; Machine learning Thermal properties of materials ; Advanced Thermoelectric Materials and Devices ; Machine Learning in Materials Science
Authors: Shifa Wang | Xinmiao Yu | Huajing Gao | Xiangyu Chen
Source: Journal of Environmental Science and Engineering Technology (article, 2022-12-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hexagonal Ferrite MFe12O19 (M=Sr, Ba, Cu, Ni, Pb) Based Photocatalysts: Photoluminescence, Photocatalysis and Applications Hexagonal ferrite (MFe12O19, M=Sr, Ba, Cu, Ni, Pb) is a kind of semiconductor material with excellent performance and an important magnetic material, with high chemical and thermal stability, low cost, simple preparation process, excellent optical, magnetic, wave-absorbing, dielectric, photoluminescence properties and catalytic activities have been widely used in broadcast communication, information storage, aerospace, automatic control, catalytic synthesis, medicine and biology and many other fields. This paper focuses on the application of MFe12O19-based ferrite in the field of photocatalysis, and further discusses the effect of preparation method on the photocatalytic activity of MFe12O19-based photocatalysts. The application of MFe12O19-based photocatalysts in the degradation of dyes, drugs and persistent organic pollutants (POPs) was deeply revealed, and the photocatalytic mechanisms of single-phase MFe12O19, ion-doped MFe12O19 and MFe12O19-based composite photocatalysts were also explored. The relationship between photocatalytic activity and photoluminescence properties of MFe12O19-based photocatalysts have also been investigated. This review points out the direction for further research on the application of MFe12O19-based photocatalysts in the field of photocatalysis. Photocatalysis ; Materials science ; Photoluminescence ; Catalysis ; Ferrite (magnet) ; Semiconductor ; Chemical engineering ; Doping ; Hexagonal phase ; Nanotechnology ; Phase (matter) ; Optoelectronics ; Composite material ; Chemistry ; Organic chemistry Multiferroics and related materials ; Magnetic Properties and Synthesis of Ferrites ; Pigment Synthesis and Properties
Authors: Dinesh K. Amarasinghe | Haoming Yu | Fanny Rodolakis | Hua Zhou | Hui Cao | Shriram Ramanathan
Source: Journal of Solid State Chemistry (article, 2022-08-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electron doping of NdNiO3 thin films using dual chamber CaH2 annealing Annealing (glass) ; X-ray photoelectron spectroscopy ; Doping ; Thin film ; Materials science ; Analytical Chemistry (journal) ; Electrical resistivity and conductivity ; Hydrogen ; Sputter deposition ; Impurity ; Sputtering ; Chemistry ; Chemical engineering ; Optoelectronics ; Nanotechnology ; Metallurgy Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics ; Inorganic Chemistry and Materials
Authors: Tom M. Nolte | Bingqing Lu | A. Jan Hendriks
Source: Environmental Science Nano (article, 2022-12-12)
Field: Materials Science — Biomaterials

Nanoparticles in bodily tissues: predicting their equilibrium distributions We successfully predict distribution of nanoparticles (NPs) in human tissues applying surface energies for NPs, membranes, plasma and protein, considering various biochemical interactions. Phagocyte-rich and cancerous tissues accumulate NPs. Nanoparticle ; Nanotechnology ; Materials science Nanoparticle-Based Drug Delivery ; Nanoparticles: synthesis and applications ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Ching Ching Lam | Jonathan M. Goodman
Source: Organic Chemistry Frontiers (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Computational insights on the origin of enantioselectivity in reactions with diarylprolinol silyl ether catalysts <i>via</i> a radical pathway The stereoselective reaction of 1,4-dicarbonyls with diarylprolinol silyl ether catalysts was studied with force field and density functional theory calculations. Chemistry ; Silylation ; Silyl ether ; Stereoselectivity ; Catalysis ; Ether ; Density functional theory ; Computational chemistry ; Organic chemistry Organic Chemistry Cycloaddition Reactions ; Advanced Chemical Physics Studies ; Chemical Reaction Mechanisms
Authors: Z. Viskadourakis | Konstantinos Grammatikakis | Klytaimnistra Katsara | Argyri Drymiskianaki | George Kenanakis
Source: Materials (article, 2022-10-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fabrication of Metasurfaces on Building Construction Materials for Potential Electromagnetic Applications in the Microwave Band Energy self-sufficiency, as well as optimal management of power in buildings is gaining importance, while obtaining power from traditional fossil energy sources is becoming more and more expensive. In this context, millimeter-scale metasurfaces can be employed to harvest energy from microwave sources. They can also be used as sensors in the microwave regime for efficient power management solutions. In the current study, a simple spray printing method is proposed to develop metasurfaces in construction materials, i.e., plasterboard and wood. Such materials are used in the interior design of buildings; therefore, the implementation of metasurfaces in large areas, such as walls, doors and floors, is realized. The fabricated metasurfaces were characterized regarding their electromagnetic performance. It is hereby shown that the investigated metasurfaces exhibit an efficient electromagnetic response in the frequency range (4-7 GHz), depending on the MS. Thus, spray-printed metasurfaces integrated on construction materials can potentially be used for electromagnetic applications, for buildings' power self-efficiency and management. Microwave ; Context (archaeology) ; Fabrication ; Millimeter ; Doors ; Materials science ; Metamaterial ; Power (physics) ; Electromagnetic radiation ; Computer science ; Engineering physics ; Optoelectronics ; Engineering ; Mechanical engineering ; Optics ; Telecommunications ; Physics Metamaterials and Metasurfaces Applications ; Antenna Design and Analysis ; Advanced Antenna and Metasurface Technologies
Authors: Zuodong Wang | Yali Wu | Jiayi Yang | Honglie Song | Khuong Ba Dinh | Dongguang Zhang | Vi Khanh Truong
Source: Applied Physics A (article, 2022-05-01)
Field: Materials Science — Surfaces, Coatings and Films

A soft gripper with contamination resistance and large friction coefficient Abstract With the development of soft gripper systems, food processing, packaging, and processing technology has seen a significant advancement. The soft gripper must be protected from surface contamination and liquid lubrication; hence, a hydrophobic and contamination-resistant surface is used. There is an urgent need for a soft gripper that meets the functions of hydrophobic performance and contamination resistance, but there has been little study. In this study, the two functions are well achieved by introducing a flexible superhydrophobic surface. A novel design of a flexible superhydrophobic surface-based gripper (SSBG) is proposed by the template method. After a series of testing, it was discovered that the friction coefficient between the SSBG surface and the glass plate, cardboard, and steel plate is larger than that of a standard surface gripper (SSG). At the same time, the contamination resistance of SSBG is particularly important. Because of the existence of the plastron layer, the surface was discovered to be able to repel bacterial colonization. Finally, when the usual gripping force of the SSBG is measured on a 250 ml beaker with contamination and liquid lubrication, it can be shown that the gripping ability is improved by at least 100% and 170% compared to the SSG, respectively. As a result, the SSBG has a high potential for utilization in industrial and therapeutic contexts. Lubrication ; Contamination ; Materials science ; Composite material ; Friction coefficient ; Layer (electronics) ; Surface (topology) ; Nanotechnology ; Mathematics Surface Modification and Superhydrophobicity ; Advanced Sensor and Energy Harvesting Materials ; Micro and Nano Robotics
Authors: Stefanie Walter | Gunter Hagen | Daniel Koch | A. Geißelmann | Ralf Moos
Source: Topics in Catalysis (article, 2022-10-19)
Field: Materials Science — Materials Chemistry

On the Suitability of NOx-Storage-Catalysts for Hydrogen Internal Combustion Engines and a Radio Frequency-Based NOx Loading Monitoring Abstract Hydrogen combustion engines can contribute to CO 2 -free mobility. However, they produce NO x emissions, albeit only to an extremely small extent when operated very leanly. One approach to reduce these emissions even further is to use exhaust gas aftertreatment systems like NO x storage catalysts (NSC). So far, they have mainly been used in diesel or gasoline applications. This contribution shows that under conditions such as those prevailing in hydrogen engines, the NSC can achieve not only a higher storage capacity for nitrogen oxides (NO x ) but also a higher conversion. To ensure permanently high conversion rates, the amount of stored NO x has to be monitored permanently to prevent NO x breakthroughs. Conventional NO x sensors may not be accurate enough due to the very low NO x emissions. The functionality of the radio frequency (RF) sensor, which enables a direct determination of the NO x loading, is demonstrated for operation under hydrogen conditions. Furthermore, the influence of rich exhaust gas on the RF signal, which is relevant for a correct NO x loading determination during regeneration, is analyzed. NOx ; Combustion ; Hydrogen ; Gasoline ; Exhaust gas recirculation ; Diesel fuel ; Catalysis ; Exhaust gas ; Environmental science ; Hydrogen storage ; Diesel exhaust ; Nitrogen ; Process engineering ; Chemistry ; Waste management ; Materials science ; Engineering ; Organic chemistry Catalytic Processes in Materials Science ; Advanced Combustion Engine Technologies ; Gas Sensing Nanomaterials and Sensors
Authors: Tiago J. Ferreira | Laura M. Esteves | José M. S. S. Esperança | Isabel A.A.C. Esteves
Source: Processes (article, 2022-01-27)
Field: Chemistry — Inorganic Chemistry

Unveiling the Temperature Influence on the Sorptive Behaviour of ZIF-8 Composite Materials Impregnated with [CnMIM][B(CN)4] Ionic Liquids Composite sorbent materials (IL@MOF) with a metal-organic framework (MOF) ZIF-8 and [B(CN)4]−-based ionic liquids (ILs) were produced for the first time. Characterization results indicate the successful IL impregnation and conservation of the ZIF-8 crystalline structure and morphology. The data collected from the nitrogen (N2) physisorption at 77 K suggest that these IL@ZIF-8 materials are nonporous as their textural properties, such as BET specific surface area and total pore volume, are negligible. However, CO2, CH4, and N2 adsorption/desorption measurements in the IL@ZIF-8 composites at 303 and 273 K contradict the N2 data at 77 K, given that the obtained isotherms are Type I, typical of (micro)porous materials. Their gas adsorption capacity and ultramicroporous volume are in the same order of magnitude as the pristine microporous ZIF-8. The case study [C6MIM][B(CN)4] IL revealed a high affinity to both CO2 and CH4. This compromised the selectivity performance of its respective composite when compared with pristine ZIF-8. This work highlights the importance of accurate experimental gas adsorption/desorption equilibrium measurements to characterize the adsorption uptake and the porous nature of adsorbent materials. Physisorption ; Microporous material ; Adsorption ; Sorbent ; Desorption ; Chemical engineering ; Ionic liquid ; Materials science ; Composite number ; Metal-organic framework ; Sorption ; Porosity ; Specific surface area ; Volume (thermodynamics) ; Porous medium ; Selectivity ; Chemistry ; Composite material ; Organic chemistry ; Thermodynamics ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Membrane Separation and Gas Transport
Authors: Cheng Cheng | Kai Ou | Hui Yang | Hengyi Wan | Zeyong Wei | Zhanshan Wang | Xinbin Cheng
Source: Micromachines (article, 2022-03-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electric-Driven Polarization Meta-Optics for Tunable Edge-Enhanced Images In this study, we demonstrate an electrically driven, polarization-controlled metadevice to achieve tunable edge-enhanced images. The metadevice was elaborately designed by integrating single-layer metalens with a liquid-crystal plate to control the incident polarization. By modulating electric-driven voltages applied on the liquid-crystal plate, the metalens can provide two polarization-dependent phase profiles (hyperbolic phase and focusing spiral phase). Therefore, the metalens can perform two-dimensional focusing and spatial differential operation on an incident optical field, allowing dynamic switching between the bright-field imaging and the edge-enhanced imaging. Capitalizing on the compactness and dynamic tuning of the proposed metadevice, our scheme carves a promising path to image processing and biomedical imaging technology. Polarization (electrochemistry) ; Optics ; Liquid crystal ; Electric field ; Materials science ; Optoelectronics ; Voltage ; Ray ; Physics ; Chemistry Metamaterials and Metasurfaces Applications ; Orbital Angular Momentum in Optics ; Advanced Antenna and Metasurface Technologies
Authors: Takuya Yamamoto | G.R. Odette
Source: Journal of Nuclear Materials (article, 2022-10-14)
Field: Materials Science — Materials Chemistry

A fusion relevant data-driven engineering void swelling model for 9Cr tempered martensitic steels Materials science ; Void (composites) ; Irradiation ; Neutron ; Fusion power ; Martensite ; Blanket ; Helium ; Fission ; Ion ; Radiochemistry ; Microstructure ; Analytical Chemistry (journal) ; Nuclear physics ; Chemistry ; Metallurgy ; Composite material ; Atomic physics ; Physics ; Plasma Fusion materials and technologies ; Nuclear Materials and Properties ; Hydrogen embrittlement and corrosion behaviors in metals