jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mina Naeini | James S. Cotton | Thomas A. Adams
Source: Frontiers in Energy Research (article, 2022-09-27)
Field: Materials Science — Materials Chemistry

An eco-technoeconomic analysis of hydrogen production using solid oxide electrolysis cells that accounts for long-term degradation This paper presents an eco-technoeconomic analysis (eTEA) of hydrogen production via solid oxide electrolysis cells (SOECs) aimed at identifying the economically optimal size and operating trajectories for these cells. Notably, degradation effects were accounted by employing a data-driven degradation-based model previously developed by our group for the analysis of SOECs. This model enabled the identification of the optimal trajectories under which SOECs can be economically operated over extended periods of time, with reduced degradation rate. The findings indicated that the levelized cost of hydrogen (LCOH) produced by SOECs (ranging from 2.78 to 11.67 $/kg H 2 ) is higher compared to gray hydrogen generated via steam methane reforming (SMR) (varying from 1.03 to 2.16 $ per kg H 2 ), which is currently the dominant commercial process for large-scale hydrogen production. Additionally, SOECs generally had lower life cycle CO 2 emissions per kilogram of produced hydrogen (from 1.62 to 3.6 kg CO 2 per kg H 2 ) compared to SMR (10.72–15.86 kg CO 2 per kg H 2 ). However, SOEC life cycle CO 2 emissions are highly dependent on the CO 2 emissions produced by its power source, as SOECs powered by high-CO 2 -emission sources can produce as much as 32.22 kg CO 2 per kg H 2 . Finally, the findings of a sensitivity analysis indicated that the price of electricity has a greater influence on the LCOH than the capital cost. Hydrogen production ; Hydrogen ; Electrolysis ; Chemistry ; Environmental science ; Materials science ; Electrode ; Electrolyte ; Organic chemistry Advancements in Solid Oxide Fuel Cells ; Chemical Looping and Thermochemical Processes ; CO2 Reduction Techniques and Catalysts
Authors: Ding Pei | Binbin Wang | Zishu Zhou | Zhihai He | Liheng An | Shanmei He | Cheng Chen | Yiwei Li | Liyang Wei | Aiji Liang | J. Ávila | Pavel Dudin | Viktor Kandyba | Alessio Giampietri | Mattia Cattelan | Alexei Barinov | Zhongkai Liu | Jianpeng Liu | Hongming Weng | Ning Wang | Jiamin Xue | Yulin Chen
Source: Physical Review X (article, 2022-06-24)
Field: Materials Science — Materials Chemistry

Observation of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Γ</mml:mi></mml:mrow></mml:math>-Valley Moiré Bands and Emergent Hexagonal Lattice in Twisted Transition Metal Dichalcogenides A visualization of the moir\'e bands in the superlattice of a twisted 2D material identifies bands useful for simulating quantum models and a curious lack of bands thought to be crucial to zero-resistance states. Superlattice ; Physics ; Angle-resolved photoemission spectroscopy ; Charge (physics) ; Honeycomb ; Heterojunction ; Condensed matter physics ; Quantum tunnelling ; van der Waals force ; Materials science ; Electronic structure ; Quantum mechanics ; Molecule 2D Materials and Applications ; Topological Materials and Phenomena ; Advanced Condensed Matter Physics
Authors: Jie Li | Bogdan V. Parakhonskiy | André G. Skirtach
Source: Chemical Communications (review, 2022-11-11)
Field: Materials Science — Surfaces, Coatings and Films

A decade of developing applications exploiting the properties of polyelectrolyte multilayer capsules Various methods of encapsulation into and release from polyelectrolyte multilayer capsules are used to develop diverse applications. Polyelectrolyte ; Template ; Nanotechnology ; Fabrication ; Materials science ; Coating ; Layer by layer ; Flexibility (engineering) ; Dissolution ; Encapsulation (networking) ; Planar ; Layer (electronics) ; Computer science ; Polymer ; Chemical engineering ; Engineering ; Composite material ; Computer graphics (images) Polymer Surface Interaction Studies ; Dendrimers and Hyperbranched Polymers ; biodegradable polymer synthesis and properties
Authors: Saima Batool | Muhammad Idrees | Su‐Ting Han | Ye Zhou
Source: Advanced Science (review, 2022-10-26)
Field: Materials Science — Materials Chemistry

2D Layers of Group VA Semiconductors: Fundamental Properties and Potential Applications Members of the 2D group VA semiconductors (phosphorene, arsenene, antimonene, and bismuthine) present a new class of 2D materials, which are recently gaining a lot of research interest. These materials possess layered morphology, tunable direct bandgap, high charge carrier mobility, high stability, unique in-plane anisotropy, and negative Poisson's ratio. They prepare the ground for novel and multifunctional applications in electronics, optoelectronics, and batteries. The most recent analytical and empirical developments in the fundamental characteristics, fabrication techniques, and potential implementation of 2D group VA materials in this review, along with presenting insights and concerns for the field's future are analyzed. Phosphorene ; Semiconductor ; Materials science ; Fabrication ; Nanotechnology ; Electron mobility ; Electronics ; Band gap ; Direct and indirect band gaps ; Heterojunction ; Group (periodic table) ; Optoelectronics ; Engineering physics ; Chemistry ; Physics ; Engineering ; Electrical engineering 2D Materials and Applications ; MXene and MAX Phase Materials ; Perovskite Materials and Applications
Authors: Matz Liebel | Irene Calderón | Nicolás Pazos‐Pérez | N.F. van Hulst | Ramón A. Álvarez‐Puebla
Source: Angewandte Chemie International Edition (article, 2022-02-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Widefield SERS for High‐Throughput Nanoparticle Screening Surface-enhanced Raman scattering (SERS) imaging is a powerful technology with unprecedent potential for ultrasensitive chemical analysis. Point-by-point scanning and often excessively long spectral acquisition-times hamper the broad exploitation of the full analytical potential of SERS. Here, we introduce large-scale SERS particle screening (LSSPS), a multiplexed widefield screening approach to particle characterization, which is 500-1000 times faster than typical confocal Raman implementations. Beyond its higher throughput, LSSPS simultaneously quantifies both the sample's Raman and Rayleigh scattering to directly quantify the fraction of SERS-active particles which allows for an unprecedented correlation of SERS activity with particle size. . Raman scattering ; Rayleigh scattering ; Throughput ; Nanotechnology ; Particle (ecology) ; Raman spectroscopy ; Materials science ; Characterization (materials science) ; Nanoparticle ; Optics ; Computer science ; Physics ; Telecommunications ; Wireless Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Biosensors and Analytical Detection
Authors: Alexander Blocher | Florian Mayer | Paul Schweng | Teresa M. Tikovits | Neptun Yousefi | Robert T. Woodward
Source: Materials Advances (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

One-pot route to fine-tuned hypercrosslinked polymer solid acid catalysts A simple route to highly sulfonated hypercrosslinked polymers: low-cost and tunable heterogeneous catalysts. Solid acid ; Catalysis ; Polymer ; Chemical engineering ; Materials science ; Chemistry ; Organic chemistry ; Engineering Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Reactions
Authors: T. Anusuya | Devesh K. Pathak | Rajesh Kumar | Vivek Kumar
Source: FlatChem (article, 2022-08-29)
Field: Materials Science — Materials Chemistry

Deconvolution and quantification of defect types from the first order Raman spectra of graphene oxide derivatives Graphene ; Raman spectroscopy ; Materials science ; Oxide ; Raman scattering ; Deconvolution ; Density functional theory ; Chemical physics ; Nanotechnology ; Computational chemistry ; Optics ; Chemistry ; Physics ; Metallurgy Graphene research and applications ; Graphene and Nanomaterials Applications ; Diamond and Carbon-based Materials Research
Authors: Kim Greis | Sabrina Leichnitz | Carla Kirschbaum | Chun‐Wei Chang | Mei‐Huei Lin | Gerard Meijer | Gert von Helden | Peter H. Seeberger | Kevin Pagel
Source: Journal of the American Chemical Society (article, 2022-10-27)
Field: Chemistry — Organic Chemistry

The Influence of the Electron Density in Acyl Protecting Groups on the Selectivity of Galactose Formation The stereoselective formation of 1,2-<i>cis</i>-glycosidic bonds is a major bottleneck in the synthesis of carbohydrates. We here investigate how the electron density in acyl protecting groups influences the stereoselectivity by fine-tuning the efficiency of remote participation. Electron-rich C4-pivaloylated galactose building blocks show an unprecedented α-selectivity. The trifluoroacetylated counterpart with electron-withdrawing groups, on the other hand, exhibits a lower selectivity. Cryogenic infrared spectroscopy in helium nanodroplets and density functional theory calculations revealed the existence of dioxolenium-type intermediates for this reaction, which suggests that remote participation of the pivaloyl protecting group is the origin of the high α-selectivity of the pivaloylated building blocks. According to these findings, an α-selective galactose building block for glycosynthesis is developed based on rational considerations and is subsequently employed in automated glycan assembly exhibiting complete stereoselectivity. Based on the obtained selectivities in the glycosylation reactions and the results from infrared spectroscopy and density functional theory, we suggest a mechanism by which these reactions could proceed. Chemistry ; Stereoselectivity ; Selectivity ; Density functional theory ; Galactose ; Glycosidic bond ; Protecting group ; Computational chemistry ; Stereochemistry ; Combinatorial chemistry ; Organic chemistry ; Catalysis Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Microbial Metabolites in Food Biotechnology
Authors: Samrah Kamal | Mohd Khalid | M. Shahnawaz Khan | M. Shahid | Musheer Ahmad
Source: Journal of Solid State Chemistry (article, 2022-08-10)
Field: Chemistry — Inorganic Chemistry

A Zinc(II) MOF for recognition of nitroaromatic explosive and Cr(III) ion Fluorescence ; Aqueous solution ; Chemistry ; Selectivity ; Ligand (biochemistry) ; Explosive material ; Metal-organic framework ; Inorganic chemistry ; Pyridine ; Zinc ; Solvothermal synthesis ; Metal ions in aqueous solution ; Ion ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Molecular Sensors and Ion Detection ; Advanced Nanomaterials in Catalysis
Authors: Navya Sara Kuriyan | M. Sabeena
Source: Journal of Luminescence (article, 2022-05-30)
Field: Materials Science — Materials Chemistry

Luminescence studies of Eu3+ doped calcium magnesium silicate phosphor prepared at different annealing temperatures for fine color tunability Diopside ; Phosphor ; Luminescence ; Doping ; Annealing (glass) ; Materials science ; Calcium silicate ; Analytical Chemistry (journal) ; Mineralogy ; Silicate ; Magnesium ; Chemical engineering ; Chemistry ; Metallurgy ; Optoelectronics ; Composite material Luminescence Properties of Advanced Materials ; Nuclear materials and radiation effects ; Glass properties and applications
Authors: Charlotte Simms | Angelo Mullaliu | Siene Swinnen | Francisco de Azambuja | Tatjana N. Parac‐Vogt
Source: Molecular Systems Design & Engineering (article, 2022-12-20)
Field: Chemistry — Inorganic Chemistry

MOF catalysis meets biochemistry: molecular insights from the hydrolytic activity of MOFs towards biomolecules The versatility of metal–organic frameworks (MOF) towards hydrolysis of a range of biological molecules is explored in detail to underline specific challenges and exciting possibilities of developing MOFs as nanozymes. Biomolecule ; Metal-organic framework ; Hydrolysis ; Nanotechnology ; Chemistry ; Molecule ; Combinatorial chemistry ; Materials science ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications
Authors: Saher Manzoor | Muhammad Waseem Ashraf | Shahzadi Tayyaba | Muhammad Imran Tariq | M. Khalid Hossain
Source: Computer Modeling in Engineering & Sciences (review, 2022-10-27)
Field: Materials Science — Materials Chemistry

Recent Progress of Fabrication, Characterization, and Applications of Anodic Aluminum Oxide (AAO) Membrane: A Review The progress of membrane technology with the development of membranes with controlled parameters led to porous membranes. These membranes can be formed using different methods and have numerous applications in science and technology. Anodization of aluminum in this aspect is an electro-synthetic process that changes the surface of the metal through oxidation to deliver an anodic oxide layer. This process results in a self-coordinated, exceptional cluster of round and hollow formed pores with controllable pore widths, periodicity, and thickness. Categorization in barrier type and porous type films, and different methods for the preparation of membranes, have been discussed. After the initial introduction, the paper proceeds with a brief overview of anodizing process. That engages anodic aluminum oxide (AAO) layers to be used as formats in various nanotechnology applications without the necessity for expensive lithographical systems. This review article surveys the current status of the investigation on AAO membranes. A comprehensive analysis is performed on AAO membranes in applications; filtration, sensors, drug delivery, template-assisted growth of various nanostructures. Their multiple usages in nanotechnology have also been discussed to gather nanomaterials and devices or unite them into specific applications, such as nano-electronic gadgets, channel layers, and clinical platforms tissue designing. From this review, the fact that the specified enhancement of properties of AAO can be done by varying geometric parameters of AAO has been highlighted. No review paper focused on a detailed discussion of multiple applications of AAO with prospects and challenges. Also, it is a challenge for the research community to compare results reported in the literature. This paper provides tables for easy comparison of reported applications with membrane parameters. This review paper represents the formation, properties, applications with objective consideration of the prospects and challenges of AAO applications. The prospects may appeal to researchers to promote the development of unique membranes with functionalization and controlled geometric parameters and check the feasibility of the AAO membranes in nanotechnology and devices. Anodizing ; Nanotechnology ; Membrane ; Anodic Aluminum Oxide ; Materials science ; Characterization (materials science) ; Nanomaterials ; Fabrication ; Oxide ; Anode ; Porosity ; Aluminium ; Metallurgy ; Chemistry ; Electrode ; Composite material Anodic Oxide Films and Nanostructures ; Nanowire Synthesis and Applications ; ZnO doping and properties
Authors: Tahani Saad Algarni | Naaser A. Y. Abduh | Ahmed Aouissi | Abdullah A. Al‐Kahtani
Source: Green Processing and Synthesis (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Photodegradation of methyl orange under solar irradiation on Fe-doped ZnO nanoparticles synthesized using wild olive leaf extract Abstract Fe-doped ZnO nanoparticles (NPs) with different Fe contents (0.1–5.0 wt%) were prepared using extract of wild olive leaves growing in Saudi Arabia (region of Abha). The biosynthesized NPs were characterized by Fourier transform infrared spectroscopy, X-ray diffraction, Brunauer–Emmett–Teller, scanning electron microscopy, transmission electron microscopy, and photoluminescence (PL). Characterization results showed that undoped ZnO and Fe-doped ZnO powders were crystallized in the wurtzite structure with a small shift for the doped samples. Neither Fe 3 O 4 nor another iron oxide phase was observed in the samples, which proves the incorporation of Fe into the ZnO lattice. Doping has a pronounced effect on the physical and optical properties. Indeed, the size of the crystallites, the energy of the bandgap as well as the intensity of the PL emission decreased with the Fe content. Photocatalytic tests revealed that the doped samples degraded methyl orange (MO) more efficiently than pure ZnO and pure Fe 3 O 4 . Moreover, the photocatalytic activity improved with increasing Fe content. The best photocatalyst of the series (Fe–ZnO-5) was found degrading MO by 92.1%, in 90 min in a pseudo-first order reaction. Methyl orange ; Crystallite ; Wurtzite crystal structure ; Photodegradation ; Photocatalysis ; Materials science ; Photoluminescence ; Nuclear chemistry ; Doping ; Fourier transform infrared spectroscopy ; Scanning electron microscope ; Transmission electron microscopy ; Analytical Chemistry (journal) ; Nanoparticle ; Band gap ; Chemical engineering ; Chemistry ; Zinc ; Nanotechnology ; Catalysis ; Organic chemistry ; Metallurgy Copper-based nanomaterials and applications ; Advanced Photocatalysis Techniques ; ZnO doping and properties
Authors: Rajashree Konar | Gilbert Daniel Nessim
Source: Materials Advances (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

A mini-review focusing on ambient-pressure chemical vapor deposition (AP-CVD) based synthesis of layered transition metal selenides for energy storage applications 2D layered transition metal selenides grown in ambient pressure CVD for promising energy storage applications. Chemical vapor deposition ; Transition metal ; Materials science ; Deposition (geology) ; Ambient pressure ; Nanotechnology ; Metallurgy ; Chemical engineering ; Chemistry ; Catalysis ; Engineering ; Geology ; Meteorology ; Organic chemistry 2D Materials and Applications ; Advancements in Battery Materials ; Quantum Dots Synthesis And Properties
Authors: M. Rey
Source: The Journal of Chemical Physics (article, 2022-05-23)
Field: Chemistry — Spectroscopy

Novel methodology for systematically constructing global effective models from <i>ab initio</i>-based surfaces: A new insight into high-resolution molecular spectra analysis In this paper, a novel methodology is presented for the construction of ab initio effective rotation-vibration spectroscopic models from potential energy and dipole moment surfaces. Non-empirical effective Hamiltonians are obtained via the block-diagonalization of selected variationally computed eigenvector matrices. For the first time, the derivation of an effective dipole moment is carried out in a systematic way. This general approach can be implemented quite easily in most of the variational computer codes and turns out to be a clear alternative to the rather involved Van Vleck perturbation method. Symmetry is exploited at all stages to translate first-principles calculations into a set of spectroscopic parameters to be further refined on experiment. We demonstrate on H<sub>2</sub>CO, PH<sub>3</sub>, CH<sub>4</sub>, C<sub>2</sub>H<sub>4</sub>, and SF<sub>6</sub> that the proposed effective model can provide crucial information to spectroscopists within a very short time compared to empirical spectroscopic models. This approach brings a new insight into high-resolution spectrum analysis of polyatomic molecules and will be also of great help in the modeling of hot atmospheres where completeness is important. Ab initio ; Dipole ; Eigenvalues and eigenvectors ; Perturbation theory (quantum mechanics) ; Moment (physics) ; Computer science ; Ab initio quantum chemistry methods ; Spectral line ; Statistical physics ; Set (abstract data type) ; Physics ; Theoretical physics ; Computational chemistry ; Quantum mechanics ; Chemistry ; Molecule Spectroscopy and Laser Applications ; Atmospheric Ozone and Climate ; Advanced Chemical Physics Studies
Authors: Cheng-Han Li | Daniel P. Tabor
Source: Journal of Materials Chemistry A (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Discovery of lead low-potential radical candidates for organic radical polymer batteries with machine-learning-assisted virtual screening Lead candidate radicals for use in radical polymer batteries are discovered by virtual screening with low computational footprint, chemistry-informed machine learning methods. Radical ; Lead (geology) ; Virtual screening ; Computer science ; Polymer ; Footprint ; Artificial intelligence ; Chemistry ; Machine learning ; Nanotechnology ; Materials science ; Drug discovery ; Organic chemistry ; Geology Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Conducting polymers and applications
Authors: Xiu Liu | Chris Aldrich
Source: Metals (article, 2022-02-18)
Field: Materials Science — Materials Chemistry

Deep Learning Approaches to Image Texture Analysis in Material Processing Texture analysis is key to better understanding of the relationships between the microstructures of the materials and their properties, as well as the use of models in process systems using raw signals or images as input. Recently, new methods based on transfer learning with deep neural networks have become established as highly competitive approaches to classical texture analysis. In this study, three traditional approaches, based on the use of grey level co-occurrence matrices, local binary patterns and textons are compared with five transfer learning approaches, based on the use of AlexNet, VGG19, ResNet50, GoogLeNet and MobileNetV2. This is done based on two simulated and one real-world case study. In the simulated case studies, material microstructures were simulated with Voronoi graphic representations and in the real-world case study, the appearance of ultrahigh carbon steel is cast as a textural pattern recognition pattern. The ability of random forest models, as well as the convolutional neural networks themselves, to discriminate between different textures with the image features as input was used as the basis for comparison. The texton algorithm performed better than the LBP and GLCM algorithms and similar to the deep learning approaches when these were used directly, without any retraining. Partial or full retraining of the convolutional neural networks yielded considerably better results, with GoogLeNet and MobileNetV2 yielding the best results. Artificial intelligence ; Transfer of learning ; Convolutional neural network ; Computer science ; Pattern recognition (psychology) ; Deep learning ; Retraining ; Local binary patterns ; Texture (cosmology) ; Computer vision ; Artificial neural network ; Image (mathematics) ; Machine learning ; Histogram Machine Learning in Materials Science ; Industrial Vision Systems and Defect Detection ; Cultural Heritage Materials Analysis
Authors: Jeong Min Kim | Taejun Ha | Joonho Lee | Young‐Su Lee | Jae-Hyeok Shim
Source: Metals and Materials International (article, 2022-07-09)
Field: Materials Science — Materials Chemistry

Prediction of Pressure-Composition-Temperature Curves of AB2-Type Hydrogen Storage Alloys by Machine Learning Materials science ; Artificial neural network ; Hydrogen storage ; Thermodynamics ; Desorption ; Hydrogen ; Type (biology) ; Alloy ; Artificial intelligence ; Computer science ; Metallurgy ; Physical chemistry ; Adsorption ; Physics ; Chemistry Hydrogen Storage and Materials ; Fuel Cells and Related Materials ; Hybrid Renewable Energy Systems