jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Nan Qu | Mo Chen | Mingqing Liao | Yuan Cheng | Zhonghong Lai | Fei Zhou | Jingchuan Zhu | Yong Liu | L. Zhang
Source: Materials (article, 2023-03-26)
Field: Materials Science — Materials Chemistry

Accelerating Density Functional Calculation of Adatom Adsorption on Graphene via Machine Learning Graphene has attracted significant interest due to its unique properties. Herein, we built an adsorption structure selection workflow based on a density functional theory (DFT) calculation and machine learning to provide a guide for the interfacial properties of graphene. There are two main parts in our workflow. One main part is a DFT calculation routine to generate a dataset automatically. This part includes adatom random selection, modeling adsorption structures automatically, and a calculation of adsorption properties. It provides the dataset for the second main part in our workflow, which is a machine learning model. The inputs are atomic characteristics selected by feature engineering, and the network features are optimized by a genetic algorithm. The mean percentage error of our model was below 35%. Our routine is a general DFT calculation accelerating routine, which could be applied to many other problems. An attempt on graphene/magnesium composites design was carried out. Our predicting results match well with the interfacial properties calculated by DFT. This indicated that our routine presents an option for quick-design graphene-reinforced metal matrix composites. Graphene ; Density functional theory ; Adsorption ; Workflow ; Materials science ; Computer science ; Selection (genetic algorithm) ; Computational science ; Algorithm ; Artificial intelligence ; Nanotechnology ; Computational chemistry ; Chemistry ; Physical chemistry ; Database Machine Learning in Materials Science ; Graphene research and applications ; Ferroelectric and Negative Capacitance Devices
Authors: Michael J. Statt | Brian A. Rohr | Dan Guevarra | Santosh K. Suram | Thomas E. Morrell | John M. Gregoire
Source: Scientific Data (article, 2023-04-06)
Field: Materials Science — Materials Chemistry

The Materials Provenance Store We present a database resulting from high throughput experimentation, primarily on metal oxide solid state materials. The central relational database, the Materials Provenance Store (MPS), manages the metadata and experimental provenance from acquisition of raw materials, through synthesis, to a broad range of materials characterization techniques. Given the primary research goal of materials discovery of solar fuels materials, many of the characterization experiments involve electrochemistry, along with optical, structural, and compositional characterizations. The MPS is populated with all information required for executing common data queries, which typically do not involve direct query of raw data. The result is a database file that can be distributed to users so that they can independently execute queries and subsequently download the data of interest. We propose this strategy as an approach to manage the highly heterogeneous and distributed data that arises from materials science experiments, as demonstrated by the management of over 30 million experiments run on over 12 million samples in the present MPS release. Metadata ; Computer science ; Database ; Provenance ; Download ; Raw data ; Characterization (materials science) ; World Wide Web ; Materials science ; Nanotechnology Machine Learning in Materials Science ; Scientific Computing and Data Management ; Data Quality and Management
Authors: Zewen Kang | Junyu Zhang | Xiaohua Guo | Yangfan Mao | Zhimin Yang | Ranjith Kumar Kankala | Peng Zhao | Ai‐Zheng Chen
Source: Small (review, 2023-08-27)
Field: Materials Science — Materials Chemistry

Observing the Evolution of Metal Oxides in Liquids Metal oxides with diverse compositions and structures have garnered considerable interest from researchers in various reactions, which benefits from transmission electron microscopy (TEM) in determining their morphologies, phase, structural and chemical information. Recent breakthroughs have made liquid-phase TEM a promising imaging platform for tracking the dynamic structure, morphology, and composition evolution of metal oxides in solution under work conditions. Herein, this review introduces the recent advances in liquid cells, especially closed liquid cell chips. Subsequently, the recent progress including particle growth, phase transformation, self-assembly, core-shell nanostructure growth, and chemical etching are introduced. With the late technical advances in TEM and liquid cells, liquid-phase TEM is used to characterize many fundamental processes of metal oxides for CO<sub>2</sub> reduction and water-splitting reactions. Finally, the outlook and challenges in this research field are discussed. It is believed this compilation inspires and stimulates more efforts in developing and utilizing in situ liquid-phase TEM for metal oxides at the atomic scale for different applications. Nanotechnology ; Materials science ; Nanostructure ; Phase (matter) ; Transmission electron microscopy ; Liquid phase ; Metal ; Etching (microfabrication) ; Particle (ecology) ; Chemical engineering ; Chemistry ; Metallurgy ; Organic chemistry Copper-based nanomaterials and applications ; Electronic and Structural Properties of Oxides ; Iron oxide chemistry and applications
Authors: Anton P. Koskin | Yurii V. Larichev | Sergey A. Stepanenko | Yury Dubinin | Artem B. Ayupov | Аndrey А. Saraev | E. A. Suprun | Petr M. Yeletsky
Source: C – Journal of Carbon Research (article, 2023-08-30)
Field: Chemistry — Organic Chemistry

Carbonized Melamine Cyanurate as a Palladium Catalyst Support for the Dehydrogenation of N-heterocyclic Compounds in LOHC Technology In this work, the use of graphite-like carbon nitride (g-C3N4) with improved texture characteristics for the synthesis of supported palladium catalysts of dehydrogenation of nitrogen-containing heterocycles was studied. This process is key to the creation of liquid organic carrier technology (LOHC) using N-heterocycles as reversibly hydrogenated/dehydrogenated substrates. For the preparation of graphite-like carbon nitride supports with advanced textural characteristics, well-established technology of the melamine cyanurate complex carbonization and standard techniques of adsorption precipitation together with wet impregnation were used for the synthesis of Pd-containing systems. The activity of the synthesized catalysts was studied in decahydroquinoline dehydrogenation. The high weight content of extractable hydrogen (7.2 wt%) and the high extraction rate, respectively, make it possible to consider these substances as the most promising N-heterocyclic compounds for this technology. It was shown that an increase in the specific surface area of g-C3N4 allows for achieving a slightly lower but comparable fineness of palladium particles for the 1 wt% Pd/MCA-500 sample, compared to the standard 1 wt% Pd/C. In this case, the catalytic activity of 1 wt% Pd/MCA-500 in the dehydrogenation of both substrates exceeded the analogous parameter for catalysts supported by nitrogen-free supports. This regularity is presumably associated with the electron-donor effect of surface nitrogen, which favorably affects the dehydrogenation rate as well as the stability of catalytic systems. Dehydrogenation ; Catalysis ; Carbonization ; Palladium ; Melamine ; Chemistry ; Inorganic chemistry ; Graphite ; Materials science ; Adsorption ; Chemical engineering ; Organic chemistry Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques ; Catalytic Processes in Materials Science
Authors: Gabriel Glotz | Sabrina D. Püschmann | Michael Haas | Georg Gescheidt
Source: Photochemical & Photobiological Sciences (article, 2023-03-18)
Field: Chemistry — Organic Chemistry

Direct detection of photo-induced reactions by IR: from Brook rearrangement to photo-catalysis In situ IR detection of photoreactions induced by the light of LEDs at appropriate wavelengths provides a simple, cost-effective, and versatile method to get insight into mechanistic details. In particular, conversions of functional groups can be selectively followed. Overlapping UV-Vis bands or fluorescence from the reactants and products and the incident light do not obstruct IR detection. Compared with in situ photo-NMR, our setup does not require tedious sample preparation (optical fibers) and offers a selective detection of reactions, even at positions where <sup>1</sup>H-NMR lines overlap or <sup>1</sup>H resonances are not clear-cut. We illustrate the applicability of our setup following the photo-Brook rearrangement of (adamant-1-yl-carbonyl)-tris(trimethylsilyl)silane, address photo-induced α-bond cleavage (1-hydroxycyclohexyl phenyl ketone), study photoreduction using tris(bipyridine)ruthenium(II), investigate photo-oxygenation of double bonds with molecular oxygen and the fluorescent 2,4,6-triphenylpyrylium photocatalyst, and address photo-polymerization. With the LED/FT-IR combination, reactions can be qualitatively followed in fluid solution, (highly) viscous environments, and in the solid state. Viscosity changes during the reaction (e.g., during a polymerization) do not obstruct the method. Photochemistry ; Chemistry ; Polymerization ; Fluorescence ; Ruthenium ; Photocatalysis ; Catalysis ; Silane ; Polymer ; Organic chemistry Radical Photochemical Reactions ; Oxidative Organic Chemistry Reactions ; Fluorine in Organic Chemistry
Authors: Hamza El Etri
Source: Prabha Materials Science Letters (review, 2023-09-01)
Field: Materials Science — Materials Chemistry

Graphene: A State-of-the-Art Review of Types, Properties and Applications in Different Sectors Being one of the most lightweight, toughest, and most flexible materials in the world, having exceptional mechanical, electrical, thermal, and tribological properties, makes graphene and its several based materials crucial applicants for biomedical, medical, aerospace, automotive, electrical, energy, sensing, food, and other industrial sectors. Graphene is classified as a carbon allotrope, with one-thick-atom planar 〖sp〗^2 layers of attached carbon atoms tightly loaded within a crystal honeycomb lattice. Various techniques to produce graphene were established over a brief period of time, including top-down and bottom-up methods. Graphene itself can be used as a coating to improve other materials; likewise, it could be added to further composite materials. This review recaps the applications of graphene, its types, synthesis methods, and mechanical, tribological, and thermal characteristics, in addition to enhancement methods for graphene and its based materials. Graphene ; Materials science ; Nanotechnology ; Aerospace ; Tribology ; Carbon fibers ; Coating ; Composite material ; Composite number Graphene research and applications ; Supercapacitor Materials and Fabrication ; Graphene and Nanomaterials Applications
Authors: Hanxin Wang | Manzhang Xu | Hongjia Ji | T. He | Weiwei Li | Lu Zheng | Xuewen Wang
Source: Frontiers in Chemistry (review, 2023-04-25)
Field: Materials Science — Materials Chemistry

Laser-assisted synthesis of two-dimensional transition metal dichalcogenides: a mini review The atomically thin two-dimensional (2D) transition metal dichalcogenides (TMDCs) have attracted the researcher's interest in the field of flexible electronics due to their high mobility, tunable bandgaps, and mechanical flexibility. As an emerging technique, laser-assisted direct writing has been used for the synthesis of TMDCs due to its extremely high preparation accuracy, rich light-matter interaction mechanism, dynamic properties, fast preparation speed, and minimal thermal effects. Currently, this technology has been focused on the synthesis of 2D graphene, while there are few literatures that summarize the progress in direct laser writing technology in the synthesis of 2D TMDCs. Therefore, in this mini-review, the synthetic strategies of applying laser to the fabrication of 2D TMDCs have been briefly summarized and discussed, which are divided into top-down and bottom-up methods. The detailed fabrication steps, main characteristics, and mechanism of both methods are discussed. Finally, prospects and further opportunities in the booming field of laser-assisted synthesis of 2D TMDCs are addressed. Laser ; Materials science ; Nanotechnology ; Flexibility (engineering) ; Fabrication ; Graphene ; Transition metal ; Electronics ; Engineering physics ; Chemistry ; Electrical engineering ; Optics ; Physics ; Engineering ; Catalysis 2D Materials and Applications ; Perovskite Materials and Applications ; MXene and MAX Phase Materials
Authors: Alla Srivani | Gurram Vasanth | GVS Subbaroy Sharma | Srinivasa Rao | P. Ramesh | A Raghavendra | Geetanjali Kumari
Source: Radiology Research and Diagnostic Imaging (article, 2023-02-10)
Field: Materials Science — Surfaces, Coatings and Films

SEM Imaging for Advanced Bio Materials Scanning electron microscopy (SEM) is one of the popular methods for imaging the microstructure and morphology of materials. In an SEM, a low-energy electron beam hits the material and scans the surface of the sample. As the beam reaches and enters the material, various interactionsoccur that result in the emission of photons and electrons from or near the sample surface. To produce an image, the received signal produced by the electron-sample interaction is detected with different types of detectors, depending on the her SEM mode used. There are various his SEM modes for characterization of materials including biomaterials. B. X-ray imaging, secondary electron imaging, backscattered electron imaging, electron channeling, Auger electron microscopy. Scanning electron microscope ; Secondary electrons ; Characterization (materials science) ; Materials science ; Electron ; Electron beam-induced deposition ; Cathode ray ; Scanning confocal electron microscopy ; Energy filtered transmission electron microscopy ; Microstructure ; Optics ; Direct imaging ; Reflection high-energy electron diffraction ; Scanning transmission electron microscopy ; Nanotechnology ; Physics ; Electron diffraction ; Diffraction ; Composite material ; Nuclear physics Electron and X-Ray Spectroscopy Techniques
Authors: Paolo Veronesi | Elena Colombini | Özgür Sevgi Canarslan | Giovanni Baldi | Cristina Leonelli
Source: Chemical Engineering and Processing - Process Intensification (article, 2023-04-17)
Field: Chemistry — Organic Chemistry

Procedure to generate a selection chart for microwave sol-gel synthesis of nanoparticles Numerical simulation is used to compare the temperature distribution existing during microwave or conventional heating by hot oil bath of a reaction volume. The simulation is applied to the sol-gel synthesis of TiO2 nanopowders, considering temperature dependent materials parameters. A WR340-based single mode applicator operating at 2.45 GHz is considered, with a cylindrical load positioned in regions of predominant electric field. A temperature homogeneity index, defined as the ratio between the average temperature and its standard deviation at a certain time, is used to compare homogeneity of conventional and microwave heating at different power densities, from 370 to 7400 W/L. Based on that comparison, a selection chart of the more homogenous heating process as a function of power density and average temperature of the reaction volume is defined and can be used to select the experimental conditions expected to lead to a more or less homogeneous particle size of the products. A dedicated instrumented model, including three optical fibres, is developed as well, for validation purposes. Experimental validation showed a very good predictive capability of the model, with errors on estimated temperature lower than 3 °C at temperatures lower than 80 °C. Homogeneity (statistics) ; Microwave ; Materials science ; Standard deviation ; Chart ; Particle size ; Analytical Chemistry (journal) ; Biological system ; Computer science ; Mathematics ; Statistics ; Chemical engineering ; Chromatography ; Engineering ; Chemistry Microwave-Assisted Synthesis and Applications ; TiO2 Photocatalysis and Solar Cells ; Microwave Dielectric Ceramics Synthesis
Authors: Gabrielle Audsley | Harry J. Carpenter | Nsikak B. Essien | James Lai-Morrice | Youssra K. Al‐Hilaly | Louise C. Serpell | Geoffrey R. Akien | Graham J. Tizzard | Simon J. Coles | Cristina Pubill‐Ulldemolins | George E. Κostakis
Source: Inorganic Chemistry (article, 2023-01-30)
Field: Chemistry — Spectroscopy

Chiral Co<sub>3</sub>Y Propeller-Shaped Chemosensory Platforms Based on<sup>19</sup>F-NMR Two propeller-shaped chiral Co<sup>III</sup><sub>3</sub>Y<sup>III</sup> complexes built from fluorinated ligands are synthesized and characterized by single-crystal X-ray diffraction (SXRD), IR, UV-vis, circular dichroism (CD), elemental analysis, thermogravimetric analysis (TGA), electron spray ionization mass spectroscopy (ESI-MS), and NMR (<sup>1</sup>H, <sup>13</sup>C, and <sup>19</sup>F). This work explores the sensing and discrimination abilities of these complexes, thus providing an innovative sensing method using a <sup>19</sup>F NMR chemosensory system and opening new directions in 3d/4f chemistry. Control experiments and theoretical studies shed light on the sensing mechanism, while the scope and limitations of this method are discussed and presented. Chemistry ; Thermogravimetric analysis ; Circular dichroism ; Mass spectrometry ; Fluorine-19 NMR ; Crystallography ; Proton NMR ; Spectroscopy ; Nuclear magnetic resonance spectroscopy ; Stereochemistry ; Organic chemistry ; Physics Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes ; Porphyrin and Phthalocyanine Chemistry
Authors: M. Malarvannan | K. Vinod Kumar | Y. Padmanabha Reddy | Pallaprolu Nikhil | Dande Aishwarya | V. Ravichandiran | Ramalingam Peraman
Source: Future Journal of Pharmaceutical Sciences (article, 2023-10-12)
Field: Chemistry — Analytical Chemistry

Assessment of computational approaches in the prediction of spectrogram and chromatogram behaviours of analytes in pharmaceutical analysis: assessment review Abstract Background Today, artificial intelligence-based computational approach is facilitating multitasking and interdisciplinary analytical research. For example, the data gathered during an analytical research project such as spectral and chromatographic data can be used in predictive experimental research. The spectral and chromatographic information plays crucial role in pharmaceutical research, especially use of instrumental analytical approaches and it consume time, man power, and money. Hence, predictive analysis would be beneficial especially in resource-limited settings. Main body Computational approaches verify data at an early phase of study in research process. Several in silico techniques for predicting analyte’s spectral and chromatographic characteristics have recently been developed. Understanding of these tools may help researchers to accelerate their research with boosted confidence and prevent researchers from being misled by incorrect analytical data. In this communication, the properties of chemical compounds and its relation to chromatographic retention will be discussed, as well as the prediction technique for UV/IR/Raman/NMR spectrograms. This review looked at the reference data of chemical compounds to compare the predictive ability in silico tools along with the percentage error, limitations, and advantages. Conclusion The computational prediction of analytical characteristics offers a wide range of applications in academic research, bioanalytical method development, computational chemistry, analytical method development, data analysis approaches, material characterization, and validation process. Computer science ; Process (computing) ; Bioanalysis ; Chemometrics ; Experimental data ; Analyte ; Spectrogram ; Artificial intelligence ; Biochemical engineering ; Data science ; Machine learning ; Data mining ; Chemistry ; Engineering ; Chromatography ; Mathematics Spectroscopy and Chemometric Analyses ; Metabolomics and Mass Spectrometry Studies ; Computational Drug Discovery Methods
Authors: Kuan Du | Beichen Yu | Yimin Xiong | Long Jiang | Jun Xu | Yi Wang | Sheng Su | Song Hu | Jun Xiang
Source: Catalysts (article, 2023-03-12)
Field: Materials Science — Materials Chemistry

Hydrodeoxygenation of Bio-Oil over an Enhanced Interfacial Catalysis of Microemulsions Stabilized by Amphiphilic Solid Particles Bio-oil emulsions were stabilized using coconut shell coke, modified amphiphilic graphene oxide, and hydrophobic nano-fumed silica as solid emulsifiers. The effects of different particles on the stability of bio-oil emulsions were discussed. Over 21 days, the average droplet size of raw bio-oil increased by 64.78%, while that of bio-oil Pickering emulsion stabilized by three particles only changed within 20%. The bio-oil Pickering emulsion stabilized by Ni/SiO2 was then used for catalytic hydrodeoxygenation. It was found that the bio-oil undergoes polymerization during catalytic hydrogenation. For raw bio-oil hydrodeoxygenation, the polymerization reaction was little affected by the temperature below 200 °C, but when the temperature raised to 250 °C, it was greatly accelerated. However, the polymerization of monocyclic aromatic compounds in the reaction process was partially inhibited under the bio-oil Pickering emulsion system. Additionally, a GC-MS analysis was performed on raw bio-oil and hydrodeoxygenated bio-oil to compare the change in GC-MS-detectable components after hydrodeoxygenation at 200 °C. The results showed that the Pickering emulsion catalytic system greatly promoted the hydrodeoxygenation of phenolic compounds in bio-oil, with most monocyclic phenolic compounds detected by GC-MS converting to near 100%. Hydrodeoxygenation ; Pickering emulsion ; Emulsion ; Organic chemistry ; Chemical engineering ; Polymerization ; Catalysis ; Chemistry ; Microemulsion ; Vegetable oil refining ; Materials science ; Pulmonary surfactant ; Polymer Pickering emulsions and particle stabilization ; Enhanced Oil Recovery Techniques ; Surface Modification and Superhydrophobicity
Authors: Heesang Ahn | Soojung Kim | Sung Suk Oh | Mi‐Hee Park | Seungchul Kim | Jong‐ryul Choi | Kyujung Kim
Source: Biosensors (review, 2023-05-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasmonic Nanopillars—A Brief Investigation of Fabrication Techniques and Biological Applications Nanopillars (NPs) are submicron-sized pillars composed of dielectrics, semiconductors, or metals. They have been employed to develop advanced optical components such as solar cells, light-emitting diodes, and biophotonic devices. To integrate localized surface plasmon resonance (LSPR) with NPs, plasmonic NPs consisting of dielectric nanoscale pillars with metal capping have been developed and used for plasmonic optical sensing and imaging applications. In this study, we studied plasmonic NPs in terms of their fabrication techniques and applications in biophotonics. We briefly described three methods for fabricating NPs, namely etching, nanoimprinting, and growing NPs on a substrate. Furthermore, we explored the role of metal capping in plasmonic enhancement. Then, we presented the biophotonic applications of high-sensitivity LSPR sensors, enhanced Raman spectroscopy, and high-resolution plasmonic optical imaging. After exploring plasmonic NPs, we determined that they had sufficient potential for advanced biophotonic instruments and biomedical applications. Nanopillar ; Plasmon ; Materials science ; Nanotechnology ; Fabrication ; Surface plasmon resonance ; Biophotonics ; Optoelectronics ; Nanoscopic scale ; Raman spectroscopy ; Nanostructure ; Photonics ; Nanoparticle ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Advanced biosensing and bioanalysis techniques