jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Pedro Miró | Jesús Lázaro | Miguel Pérez Pascual | Juana Frontela | Fernando Rey | Joaquı́n Pérez-Pariente
Source: Microporous and Mesoporous Materials (article, 2022-12-14)
Field: Chemistry — Inorganic Chemistry

Beyond Avelino's scientific achievements: The building process of a community in catalysis • Avelino Corma's group at the Instituto de Catálisis y Peroleoquímica, the seed of the Instituto de Tecnología Química (ITQ). • The beginnings of ITQ in Valencia, creating a way of doing science. • From the laboratory to the industry, some ITQ success stories. • Basic science applied to solve real industrial problems, one of the founding pillars of ITQ. • The ITQ, a multidisciplinary approach to research in the field of zeolites. Multidisciplinary approach ; Mica ; Process (computing) ; Field (mathematics) ; Catalysis ; Chemistry ; Engineering ; Nanotechnology ; Sociology ; Materials science ; Computer science ; Social science ; Organic chemistry ; Metallurgy ; Mathematics Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science ; Mesoporous Materials and Catalysis
Authors: Jonathan Quinson | Olivia Aalling‐Frederiksen | Waynah Lou Dacayan | Joachim D. Bjerregaard | Kim Degn Jensen | Mads R. V. Jørgensen | I. Kantor | Daniel Risskov Sørensen | Luise Theil Kuhn | Matthew S. Johnson | Marı́a Escudero-Escribano | So̷ren Bredmose Simonsen | Kirsten M. Ø. Jensen
Source: ChemRxiv (preprint, 2022-06-24)
Field: Chemistry — Organic Chemistry

Surfactant-free colloidal syntheses of gold-based nanomaterials in alkaline water and mono-alcohol mixtures Gold nanoparticles (AuNPs) and gold-based nanomaterials combine unique properties relevant for medicine, biomedical applications, imaging, optics, sensing, catalysis or energy conversion. While the Turkevich-Frens and Brust-Schiffrin methods remain the state-of-the-art colloidal syntheses of AuNPs, there is a need for more sustainable and tractable strategies. Here, a reproducible and scalable surfactant-free synthesis of stable colloidal AuNPs with multiple benefits is achieved by the simple reduction of HAuCl4 at room temperature in alkaline solutions of mono-alcohols and water. A parametric study including more than 350 experiments shows that mixing different alcohols is a simple strategy for achieving size control in the range 6-30 nm in diameter and the order of addition of the chemicals strongly affects the outcome of the synthesis. The synthesis method also applies to surfactant-free palladium (Pd) and bimetallic AuxPdy NPs, nanocomposites and multi-metallic samples, all readily active (electro)catalysts. The simple synthesis bears promising features for fundamental and applied research. Nanomaterials ; Colloidal gold ; Catalysis ; Pulmonary surfactant ; Bimetallic strip ; Nanotechnology ; Colloid ; Nanoparticle ; Materials science ; Green chemistry ; Chemistry ; Chemical engineering ; Organic chemistry ; Ionic liquid Nanomaterials for catalytic reactions ; Gold and Silver Nanoparticles Synthesis and Applications ; Catalytic Processes in Materials Science
Authors: Xiaobing Xu | Xu Yang | Shiyuan Shao | Chunling Zhu | Xiaoyong Xu
Source: Journal of Sensors (article, 2022-07-27)
Field: Chemistry — Inorganic Chemistry

The Influence of Multisensor Fusion Machine Learning on the Controllable Fabrication of MOF (UIO-66)/ZrAl Ceramic Composite Membranes This study is aimed at improving the utilization efficiency of resources and enhancing the experiments’ effect of various composite membrane research. Firstly, the meaning and preparation process of Metal-Organic Frameworks (MOFs) are discussed. Then, the theoretical knowledge of fusing machine learning and multisensor technology is outlined. Finally, based on the controllable fabrication concept of MOF [UIO- (Universitetet I Oslo-) 66]/ZrAl ceramic composite membranes, a multisensor model incorporating machine learning is designed. The results show that the designed radial sensor backpropagation (RS-BP) fusion multisensor model has the highest error rate of about 0.87. When the number of training is about 100 times, the model’s error rate tends to be stable, and the minimum error rate is about 0.01. Secondly, the maximum adsorption capacity of the composite membrane under the controllable preparation of the model is 800 cm3/g Spanning Tree Protocol (STP). Additionally, the adsorption capacity decreases slowly, and the overall adsorption energy is higher than that of the traditional preparation method. Finally, the catalytic efficiency of membranes prepared by fusing multiple sensors is 90%-97%. The research achieves innovation in technology and improves the feasibility of rational application of MOF (UIO-66)/ZrAl ceramic composite membranes. This study not only provides technical support for the development of machine learning fusion multisensing technology but also contributes to the comprehensive improvement of the resource utilization effect. Membrane ; Composite number ; Ceramic ; Fabrication ; Adsorption ; Backpropagation ; Materials science ; Fusion ; Process (computing) ; Computer science ; Process engineering ; Resource (disambiguation) ; Artificial neural network ; Artificial intelligence ; Engineering ; Composite material ; Chemistry ; Computer network Metal-Organic Frameworks: Synthesis and Applications ; Gas Sensing Nanomaterials and Sensors ; MXene and MAX Phase Materials
Authors: Md. Tariqul Islam Bhuiyan | Pavani Surarapu | Dileep Reddy Goda
Source: Asian Journal of Applied Science and Engineering (article, 2022-10-05)
Field: Materials Science — Materials Chemistry

Tuning Microstructure and Phase Composition in Porous Ceramic Materials: Implications for Gas Separation Performance This study looks into how gas separation performance is affected by adjusting porous ceramic materials' microstructure and phase composition. The main goals are to investigate microstructural engineering approaches, examine the consequences of phase composition, use sophisticated characterization tools, spot new trends, and evaluate policy implications. Methodologically, secondary data from various experimental and computational research studies are collected and analyzed from existing literature. Important discoveries demonstrate how precisely regulating phase compositions and microstructural characteristics affects gas adsorption, diffusion, and selectivity properties. Even if new technologies present hopeful solutions, issues still need to be resolved, including access hurdles, regulatory frameworks, economic factors, and environmental concerns. The policy implications indicate that measures for technological transfer, international collaboration, and sustainable manufacturing practices are required to utilize porous ceramic materials in gas separation technologies fully. This study emphasizes how crucial it is to work across disciplines to advance policies strategically and move the field closer to a cleaner, more sustainable future. Microstructure ; Ceramic ; Porosity ; Phase (matter) ; Porous medium ; Materials science ; Work (physics) ; Nanotechnology ; Process engineering ; Biochemical engineering ; Mechanical engineering ; Engineering ; Metallurgy ; Chemistry ; Composite material Catalytic Processes in Materials Science ; Heat and Mass Transfer in Porous Media ; Aerosol Filtration and Electrostatic Precipitation
Authors: Santhosh Kumar Ettabonia | Komalatha Nakkala | Nayana Chathalingath
Source:  (article, 2022-04-01)
Field: Materials Science — Materials Chemistry

Synthesis of Silver Nanoparticles and its Application Silver nanoparticles are well known powerful antimicrobial agents. Despite significant advances in clarifying the antimicrobial mechanism of silver nanoparticles, the exact mechanism of action is not yet fully known. Previous reviews for Of silver nanoparticles Advances in research on antimicrobial mechanisms and recent original contributions are included in this overview. Topics discussed include antibacterial and anti-silver ion interactions against silver nanoparticles. At the center of the overlay is a summary of current knowledge about Antibacterial activity of silver nanoparticles. The possibility of pathogenic microorganisms developing resistance to silver nanoparticles is also discussed. Silver nanoparticles (Ag-NPs) change rapidly in the environment, changing their properties and changing their transport, fate and toxicity. Such changes should be considered when assessing the potential environmental impact of Ag-NPs. This review looks at different aquatic environments Discusses the important transformation processes of Ag-NPs, Especially organic ligaments and physical and chemical stability and Changes in metal Ag cores caused by the effects of such changes in toxicity. Predict what the shapes of oxidized silver are Thermodynamic arguments are used will look like under different environmental conditions Silver nanoparticle ; Nanoparticle ; Nanotechnology ; Antimicrobial ; Chemistry ; Materials science ; Biochemical engineering ; Engineering ; Organic chemistry Nanoparticles: synthesis and applications
Authors: Xiaoyang Shi | Gahyun Annie Lee | Shuohan Liu | Dongjae Kim | Ammar Alahmed | Aqil Jamal | Lei Wang | Ah‐Hyung Alissa Park
Source: arXiv (Cornell University) (preprint, 2022-11-01)
Field: Chemistry — Inorganic Chemistry

Water-stable MOFs and Hydrophobically Encapsulated MOFs for CO2 Capture from Ambient Air and Wet Flue Gas The extra CO2 that has already been released into the atmosphere has to be removed in order to create a world that is carbon neutral. Technologies have been created to remove carbon dioxide from wet flue gas or even directly from ambient air, however these technologies are not widely deployed yet. New generations of creative CO2 capture sorbents have been produced as a consequence of recent improvements in material assembly and surface chemistry. We summarize recent progress on water-stable and encapsulated metal-organic frameworks (MOFs) for CO2 capture under a wide range of environmental and operating conditions. In particular, newly developed water-stable MOFs and hydrophobic coating technologies are discussed with insights into their materials discovery and the synergistic effects between different components of these hybrid sorbent systems. The future perspectives and directions of water-stable and encapsulated MOFs are also given for Direct Air Capture of CO2 and CO2 capture from wet flue gas. Flue gas ; Sorbent ; Metal-organic framework ; Nanotechnology ; Carbon dioxide ; Coating ; Carbon fibers ; Environmental science ; Materials science ; Chemical engineering ; Waste management ; Chemistry ; Adsorption ; Organic chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Catalytic Processes in Materials Science
Authors: Angela F. Harper | Steffen Emge | Pieter C. M. M. Magusin | Clare P. Grey | Andrew J. Morris
Source: ChemRxiv (preprint, 2022-08-02)
Field: Chemistry — Spectroscopy

Modelling amorphous materials via a joint solid-state NMR and X-ray absorption spectroscopy and DFT approach: application to alumina Understanding electronic structure is a crucial component in the development of many functional materials including semiconductors, transparent-conducting oxides, and batteries, and is necessarily directly dependent on their underlying atomistic structure. The elucidation of atomistic structure is impeded, both experimentally and computationally, by structural disorder, presenting a huge challenge for designing functional amorphous materials. Amorphous materials may be characterised through their local atomic arrangements using, for example, solid-state NMR and X-Ray Absorption Spectroscopy (XAS). By using these two spectroscopy methods to inform the sampling of configurations from ab initio molecular dynamics we devise and validate an amorphous model, choosing amorphous alumina to illustrate the approach due to its wide range of technological uses. Our model predicts two distinct geometric arrangements of AlO5 coordination polyhedra and determines the origin of the pre-edge features in the Al K-edge XAS. We finally construct an average electronic density of states for amorphous alumina, and identify localized states at the conduction band minimum (CBM). We show that the CBM is comprised of Al 3s states and connect this localization and the presence of the pre-edge in the XAS. Deconvoluting this XAS by coordination geometry reveals contributions from both AlO4 and AlO5 geometries at the CBM give rise to the pre-edge, which provides insight into the role of AlO5 in the electronic structure of alumina. This work represents an important advance within the field of solid-state amorphous modelling, providing a method for developing amorphous models through comparison of experimental and computationally derived spectra, which may then be used to determine the electronic structure of amorphous materials. X-ray absorption spectroscopy ; Amorphous solid ; Materials science ; Absorption spectroscopy ; Electronic structure ; Spectroscopy ; XANES ; Ab initio ; Chemical physics ; Extended X-ray absorption fine structure ; Computational chemistry ; Crystallography ; Chemistry ; Physics ; Optics Advanced NMR Techniques and Applications ; X-ray Diffraction in Crystallography ; Crystallography and Radiation Phenomena
Authors: Minuk Choi | Christoph J. Brabec | Tomokatsu Hayakawa
Source: Research Square (preprint, 2022-03-08)
Field: Materials Science — Materials Chemistry

Micro-Raman and X-ray Photoemission Spectroscopic Investigations of Heterojunction Between Delafossite CuGaO2 and Wurtzite ZnO Obtained by Hydrothermal Method Abstract P-type delafossite CuGaO2 is a wide-bandgap semiconductor for optoelectronic applications, and its lattice parameters are very similar to those of n-type semiconductor wurtzite ZnO. Therefore, the investigation on p-n junction properties of crystalline CuGaO2 /ZnO heterostructures has attracted significant attention. In this study, interfacial CuGaO2 /ZnO heterojunctions were examined through X-ray diffraction (XRD) analysis, confocal micro-Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS). XRD analysis revealed that the hydrothermal deposition of ZnO on hexagonal platelet CuGaO2 base crystals was successful, and the subsequent reduction process could induce a unique reaction between CuGaO2 and ZnO. XPS allowed the comparison of the binding energies (peak position and width) of the valence electrons of the constituents (Cu, Ga, (Zn) and O) of the pristine CuGaO2 single crystallites and of crystalline CuGaO2 /ZnO heterojunctions. The presence of distorted GaO6 octahedra at the CuGaO2 /ZnO hybrid interface and the absence of Cu2+ ions were the main characteristics of the chemically well-reconstructed heterojunction interface that facilitated effective carrier separation. Delafossite ; Wurtzite crystal structure ; X-ray photoelectron spectroscopy ; Heterojunction ; Raman spectroscopy ; Materials science ; Crystallite ; Semiconductor ; Analytical Chemistry (journal) ; Optoelectronics ; Chemistry ; Zinc ; Chemical engineering ; Optics ; Oxide Copper-based nanomaterials and applications ; ZnO doping and properties ; Nanomaterials and Printing Technologies
Authors: Changzeng Fan | Geng Xu | Bin Wen
Source: Crystals (article, 2022-07-21)
Field: Materials Science — Materials Chemistry

Pressure Induced Disorder-Order Phase Transitions in the Al4Cr Phases An ordered ω-Al4Cr phase synthesized recently by a high-pressure sintering (HPS) approach was calculated to be stable by density function theory (DFT), implying that high pressure can accelerate the disorder-order phase transitions. The structural building units of the ω-Al4Cr phase as well as the non-stoichiometric disordered ε-Al4Cr and μ-Al4Cr phases have been analyzed by the topological “nanocluster” method in order to explore the structural relations among these phases. Both the ε-and μ-Al4Cr phases contain the typical Macky or pseudo-Macky cluster, and their centered positions were all occupied by Cr atoms, which all occupy the high-symmetry Wyckoff positions. The mechanism of the pressure-induced disorder-order phase transitions from the ε-/μ-Al4Cr to the ω-Al4Cr phase has been analyzed. and the related peritectic and eutectoid reactions have been re-evaluated. All results suggest that the stable ω-Al4Cr phase are transformed from the μ-Al4Cr phase by the eutectoid reaction that is accelerated by high-pressure conditions, whereas the ε-Al4Cr phase should form by the peritectic reaction. Eutectic system ; Phase (matter) ; Stoichiometry ; Phase transition ; Materials science ; High pressure ; Cluster (spacecraft) ; Crystallography ; Cluster expansion ; Density functional theory ; Order (exchange) ; Thermodynamics ; Chemistry ; Computational chemistry ; Microstructure ; Physical chemistry ; Physics Quasicrystal Structures and Properties ; X-ray Diffraction in Crystallography ; Boron and Carbon Nanomaterials Research
Authors: Jicheng Guo | Logan Ward | Yadu Babuji | Nathaniel C. Hoyt | Mark A. Williamson | Ian Foster | Nicholas Jackson | Chris J. Benmore | Ganesh Sivaraman
Source: ChemRxiv (preprint, 2022-02-04)
Field: Materials Science — Materials Chemistry

A Composition-Transferable Machine Learning Potential for LiCl-KCl Molten Salts Validated by HEXRD Unraveling the liquid structure of multi-component molten salts is challenging due to the difficulty in conducting and interpreting high temperature diffraction experiments. Motivated by this challenge, we developed composition-transferable Gaussian Approximation Potentials (GAP) for molten LiCl-KCl. A DFT-SCAN accurate GAP is active learned from only ~1100 training configurations drawn from 10 unique mixture compositions enriched with metadynamics. The GAP-computed structures show strong agreement across HEXRD experiments, including for a eutectic not explicitly included in model training, thereby opening the possibility for composition discovery. Eutectic system ; Metadynamics ; Molten salt ; Component (thermodynamics) ; Composition (language) ; Diffraction ; Chemistry ; Materials science ; Chemical physics ; Thermodynamics ; Crystallography ; Inorganic chemistry ; Computational chemistry ; Physics ; Molecular dynamics ; Optics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Crystallization and Solubility Studies
Authors: Bingtan Li | Hanyu Liu | Xin Zhong | Guangtao Liu
Source: Physical Review Research (article, 2022-07-29)
Field: Materials Science — Materials Chemistry

Doping-stabilized Au-N compounds via lithium atoms at high pressure As a powerful tool, pressure can effectively tune the electronic structure of elements, such as gold (Au), to react with other elements and form a material that is inaccessible at atmospheric pressure. However, current knowledge shows that Au cannot form stable compounds with nitrogen (N) even under extreme compression, and it is thus of fundamental interest to hunt stable compounds with Au-N bonds in the fields of physics and chemistry. Here, we perform extensive swarm-intelligence structure searching simulations on the Au-N system under high pressure by introducing the additional element of lithium (Li). Remarkably, a variety of ternary Au-N-Li structures with archetypal Au-N bonds features are proposed to be stable under high pressure, becoming an example of stable compounds with Au-N bonds, where Li plays a key role in providing electrons and improving the stability of the Au-N system. These results establish the theoretical stability of the compressed ternary Au-N-Li system, and more importantly, highlight the importance of lithium as the electron donor in tuning the structures of Au-bearing compounds. Ternary operation ; Lithium (medication) ; High pressure ; Doping ; Materials science ; Chemical physics ; Electron ; Crystallography ; Chemistry ; Nanotechnology ; Thermodynamics ; Physics ; Computer science ; Optoelectronics Machine Learning in Materials Science ; Nanocluster Synthesis and Applications ; Boron and Carbon Nanomaterials Research
Authors: Leonardo Bertolucci Coelho | Daniel Torres | Miguel Bernal | Gian Marco Paldino | Gianluca Bontempi | Jon Ustarroz
Source: Research Square (preprint, 2022-10-17)
Field: Materials Science — Metals and Alloys

Data-driven analysis of the local current distributions of 316L stainless steel corrosion in NaCl solution Corrosion ; Current (fluid) ; Materials science ; Metallurgy ; Engineering ; Electrical engineering Hydrogen embrittlement and corrosion behaviors in metals ; Non-Destructive Testing Techniques ; Corrosion Behavior and Inhibition
Authors: Penghua Ying | Zheng Zhong | Jin Zhang
Source: ChemRxiv (preprint, 2022-07-10)
Field: Materials Science — Materials Chemistry

Anisotropic mechanical properties of monolayer fullerene network: An interplay between two types of interfullerene bonds As a newly synthesised two-dimensional (2D) carbon material, mechanical properties of the monolayer fullerene network or, namely, quasi-hexagonal-phase fullerene (qHP C60) [Hou et al., Nature, 606, 507-510 (2022)] are almost unexplored. In this work, first-principles calculations were conducted to reveal the elastic properties and fracture behaviours of monolayer qHP C60, both of which are strongly anisotropic. Specifically, the Young’s modulus (166 GPa) and the Poisson’s ratio (0.12) in the minimum direction of monolayer qHP C60 are both smaller than any other synthesized 2D carbon crystal materials. In addition, the qHP C60 monolayer stretched along the direction of the [2 + 2] cycloaddition bond is found to possess a larger tensile strength (fracture strain) and exhibit a more complicated crack pattern. The robustness of monolayer qHP C60 under mechanical loading and the sensitivity of its band gap to loading suggest that the strain engineering is an effective method to modulate the electronic properties of monolayer qHP C60, which is found to be especially more efficient when the loading is perpendicular to the [2 + 2] cycloaddition bond. These findings suggest that monolayer qHP C60 could be a potential candidate in developing flexible 2D electronic devices with strain-tunable performance. Monolayer ; Materials science ; Fullerene ; Anisotropy ; Band gap ; Poisson's ratio ; Composite material ; Nanotechnology ; Chemistry ; Optoelectronics ; Optics ; Poisson distribution ; Organic chemistry ; Mathematics Graphene research and applications ; Fullerene Chemistry and Applications ; Boron and Carbon Nanomaterials Research