jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hang T. Dang | Viet D. Nguyen | Graham C. Haug | Hadi D. Arman | Oleg V. Larionov
Source: JACS Au (article, 2023-02-16)
Field: Chemistry — Organic Chemistry

Decarboxylative Triazolation Enables Direct Construction of Triazoles from Carboxylic Acids Triazoles have major roles in chemistry, medicine, and materials science, as centrally important heterocyclic motifs and bioisosteric replacements for amides, carboxylic acids, and other carbonyl groups, as well as some of the most widely used linkers in click chemistry. Yet, the chemical space and molecular diversity of triazoles remains limited by the accessibility of synthetically challenging organoazides, thereby requiring preinstallation of the azide precursors and restricting triazole applications. We report herein a photocatalytic, tricomponent decarboxylative triazolation reaction that for the first time enables direct conversion of carboxylic acids to triazoles in a single-step, triple catalytic coupling with alkynes and a simple azide reagent. Data-guided inquiry of the accessible chemical space of decarboxylative triazolation indicates that the transformation can improve access to the structural diversity and molecular complexity of triazoles. Experimental studies demonstrate a broad scope of the synthetic method that includes a variety of carboxylic acid, polymer, and peptide substrates. When performed in the absence of alkynes, the reaction can also be used to access organoazides, thereby obviating preactivation and specialized azide reagents and providing a two-pronged approach to C-N bond-forming decarboxylative functional group interconversions. Chemistry Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Catalytic C–H Functionalization Methods
Authors: Joanna Korzekwa
Source: REVIEWS ON ADVANCED MATERIALS SCIENCE (review, 2023-01-01)
Field: Materials Science — Materials Chemistry

Modification of the structure and properties of oxide layers on aluminium alloys: A review Abstract Aluminium alloys are a material that is increasingly used in industry. This is due to very good strength properties with low specific weight and low production costs. The disadvantage of kinematic system aluminium elements is their surface’s susceptibility to adhesive wear. One method of eliminating the adverse impact of adhesive tacks on the surfaces of cooperating aluminium components of machinery is the application of the method based on the anodic oxidation of alloys surface. The layers obtained by this method are widely used in sliding connections of kinematic machine parts. The modification of anodic oxide layers with admixtures has been an uninterrupted area of interest since the 1990s. This article is a review of selected methods of modifying the structure and properties of aluminium oxide layers on aluminium alloys. Aluminium ; Materials science ; Aluminium oxide ; Oxide ; Adhesive wear ; Metallurgy ; Kinematics ; Anode ; Adhesive ; Composite material ; Layer (electronics) ; Tribology ; Electrode ; Chemistry Anodic Oxide Films and Nanostructures ; Corrosion Behavior and Inhibition ; Advanced Machining and Optimization Techniques
Authors: Nibedita Nath | Subhendu Chakroborty | Durga Prasad Vishwakarma | Geetesh Goga | Anil Singh Yadav | S. Mohan
Source: Environmental Science and Pollution Research (review, 2023-03-01)
Field: Materials Science — Polymers and Plastics

Recent advances in sustainable nature-based functional materials for biomedical sensor technologies Chitosan ; Nanotechnology ; Cellulose ; Natural polymers ; Nanocomposite ; Materials science ; Biosensor ; Polymer ; Functional polymers ; Engineering ; Composite material ; Chemical engineering ; Copolymer Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Polydiacetylene-based materials and applications
Authors: Yi Luo | Bin Wang | Stef Smeets | Junliang Sun | Weimin Yang | Xiaodong Zou
Source: Nature Chemistry (article, 2023-01-30)
Field: Materials Science — Materials Chemistry

High-throughput phase elucidation of polycrystalline materials using serial rotation electron diffraction Rapid phase elucidation of polycrystalline materials is essential for developing new materials of chemical, pharmaceutical and industrial interest. Yet, the size and quantity of many crystalline phases are too small for routine X-ray diffraction analysis. This has become a workflow bottleneck in materials development, especially in high-throughput synthesis screening. Here we demonstrate the application of serial rotation electron diffraction (SerialRED) for high-throughput phase identification of complex polycrystalline zeolite products. The products were prepared from a combination of multiple framework T atoms ([Si,Ge,Al] or [Si,Ge,B]) and a simple organic structure-directing agent. We show that using SerialRED, five zeolite phases can be identified from a highly complex mixture. This includes phases with ultra-low contents undetectable using X-ray diffraction and phases with identical crystal morphology and similar unit cell parameters. By automatically and rapidly examining hundreds of crystals, SerialRED enables high-throughput phase analysis and allows the exploration of complex synthesis systems. It provides new opportunities for rapid development of polycrystalline materials. Crystallite ; Diffraction ; Chemistry ; Phase (matter) ; Throughput ; Electron diffraction ; Crystallography ; Electron crystallography ; Nanotechnology ; Materials science ; Computer science ; Organic chemistry ; Physics ; Optics X-ray Diffraction in Crystallography ; Zeolite Catalysis and Synthesis ; Crystal Structures and Properties
Authors: Jie Han | Siyuan Liu | Huanan Wang | Jie Wang | Hui Qian | Zhiming Li | Shengming Ma | Junliang Zhang
Source: Science Advances (article, 2023-03-17)
Field: Chemistry — Inorganic Chemistry

Pd/Xu-Phos-catalyzed asymmetric elimination of fully substituted enol triflates into axially chiral trisubstituted allenes The β-H elimination, as one of the most important elementary reactions in transition metal chemistry, is a key step in quenching the carbon-palladium bond for the Heck reaction. However, the β-H elimination of the alkenyl palladium species leading to allene is an energetically unfavored process, and therefore, it has been a long-standing challenge in control of this process via enantioselective manner. We developed a concise and efficient methodology to construct trisubstituted chiral allenes from stereodefined fully substituted enol triflates by the enantioselective β<i>-</i>H elimination of the alkenyl palladium species under mild conditions. The identified <b>Xu-Phos</b> play a crucial role in the chemoselectivity and enantioselectivity. Multiple linear regression analysis shows the important steric effect on enantioselectivity. DFT computation results allow us to propose an intramolecular base (<sup>-</sup>OAc)-assisted deprotonation mechanism for this progress. Distortion-interaction and energy decomposition analysis indicate that the difference in electrostatic energy (<i>E</i><sub>elec</sub>) of the two intramolecular base-assisted deprotonation transition states dominates the stereoselectivity. Chemistry ; Enol ; Intramolecular force ; Allene ; Enantioselective synthesis ; Deprotonation ; Palladium ; Transition state ; Stereoselectivity ; Steric effects ; Catalysis ; Oxidative addition ; Medicinal chemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Axial and Atropisomeric Chirality Synthesis ; Catalytic C–H Functionalization Methods
Authors: Yanze Wei | Decai Zhao | Dan Wang
Source: Advanced Science (review, 2023-11-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Mesoscience in Hollow Multi‐Shelled Structures The prevalence of mesoscale complexity in materials science underscores the significance of the compromise in competition principle, which gives rise to the emergence of mesoscience. This principle offers valuable insights into understanding the formation process, characteristics, and performance of complex material systems, ultimately guiding the future design of such intricate materials. Hollow multi-shelled structures (HoMS) represent a groundbreaking multifunctional structural system that encompasses several spatial regimes. A plethora of mesoscale cases within HoMS present remarkable opportunities for exploring, understanding, and utilizing mesoscience, varying from the formation process of HoMS, to the mesoscale structural parameters, and finally the distinctive mass/energy transfer behaviors exhibited by HoMS. The compromise in competition between the diffusion and reaction contributes to the successful formation of multi-shells of HoMS, allowing for precise regulation of the structural parameters by dynamically varying the interplay between two dominances. Moreover, the distinct roles played by the shells and cavities within HoMS significantly influence the energy/mass transfer processes with the unique temporal-spatial resolution, providing guidance for customizing the application performance. Hopefully, the empirical and theoretical anatomy of HoMS following mesoscience would fuel new discoveries within this promising and complex multifunctional material system. Mesoscale meteorology ; Compromise ; Process (computing) ; Computer science ; Nanotechnology ; Biochemical engineering ; Materials science ; Engineering ; Geology Metamaterials and Metasurfaces Applications ; Photonic Crystals and Applications ; Gas Sensing Nanomaterials and Sensors
Authors: Joanna Szczepankowska | Gohar Khachatryan | Karen Khachatryan | Magdalena Krystyjan
Source: International Journal of Molecular Sciences (review, 2023-10-07)
Field: Materials Science — Materials Chemistry

Carbon Dots—Types, Obtaining and Application in Biotechnology and Food Technology Materials with a "nano" structure are increasingly used in medicine and biotechnology as drug delivery systems, bioimaging agents or biosensors in the monitoring of toxic substances, heavy metals and environmental variations. Furthermore, in the food industry, they have found applications as detectors of food adulteration, microbial contamination and even in packaging for monitoring product freshness. Carbon dots (CDs) as materials with broad as well as unprecedented possibilities could revolutionize the economy, if only their synthesis was based on low-cost natural sources. So far, a number of studies point to the positive possibilities of obtaining CDs from natural sources. This review describes the types of carbon dots and the most important methods of obtaining them. It also focuses on presenting the potential application of carbon dots in biotechnology and food technology. Nanotechnology ; Biotechnology ; Carbon fibers ; Food industry ; Biochemical engineering ; Environmental science ; Engineering ; Computer science ; Materials science ; Biology ; Food science Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Dye analysis and toxicity
Authors: Oksana Smirnova | Subham Ojha | Ankita De | Andreas Schneemann | Frederik Haase | Alexander Knebel
Source: Advanced Functional Materials (article, 2023-10-20)
Field: Materials Science — Materials Chemistry

Tiny Windows in Reticular Nanomaterials for Molecular Sieving Gas Separation Membranes Abstract The current state of reticular chemistry enables the synthesis of a wide range of highly porous nanomaterials for gas separation, including metal‐organic frameworks (MOFs), covalent organic frameworks (COFs), porous organic cages (POCs), metal‐organic cages (MOCs), and polyhedra (MOPs). This perspective focuses on membrane technology, a key player in energy‐efficient gas separations. It explores the world of reticular materials, taking a glance at tiny pore windows with narrow openings, which are ideal for high‐resolution molecular sieving, and how to design them. Promising concepts in this field are membranes consisting of neat materials, but also mixed matrix membranes, where polymeric films incorporate reticular fillers, creating cost‐efficient membranes. This article sheds light on the potential use of reticular materials as membrane components. The reticular synthesis of MOFs offers the ability to separate gas molecules with minimal size differences effectively. For COFs, the crucial factor lies in reducing their pore size, preferably through functional group modifications. Porous cage compounds can achieve fine distribution from homogeneous dispersions into polymers making them excellent candidates for mixed matrix membranes. This perspective provides strategies and guiding principles for the future of reticular nanomaterials‐based membranes, addressing the pressing need for advanced and efficient separation technologies. Reticular connective tissue ; Membrane ; Gas separation ; Nanotechnology ; Materials science ; Nanomaterials ; Porosity ; Metal-organic framework ; Polymer ; Porous medium ; Chemical engineering ; Chemistry ; Organic chemistry ; Composite material ; Engineering Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport
Authors: Jin Liu | Yang Ru
Source: Experimental and Theoretical NANOTECHNOLOGY (article, 2023-01-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Structural, dynamical, thermodynamic properties of CdYF3 perovskite The thermoelectric and thermodynamic characteristics of CdYF3 were examined for the first time using the density functional theory (DFT) framework within the generalized gradient approximation (GGA). The stability of the material is justified by calculating the optimization and phonon calculation. We employed diverse approximations like LDA, WC- GGA, PBE-GGA, and GGA-PBE-sol approximation to analyse the variation in the band gap while these approximations reveal an underestimate of the bandgap. Therefore we, employed the GGA+Trans-Blaha modified Becke–Johnson (TB-mBJ) approach to get the accurate bandgap with 2.305 eV value from (M-X) of the CdYF3 compound. Additionally, we computed transport properties against the temperature, Chemical potential, and charge carrier concentrations of the CdYF3 compound. At the optimum charge carriers, the calculated power factor suggests that p-type CdYF3 has a power factor. We also calculated the thermodynamics properties to evaluate the heat capacity at constant volume and pressure, enthalpy, etc. As a result, significant ZT in CdYF3 was achieved at higher values at room temperature to use in the thermal devices Band gap ; Enthalpy ; Materials science ; Thermodynamics ; Thermoelectric effect ; Condensed matter physics ; Heat capacity ; Phonon ; Density functional theory ; Perovskite (structure) ; Charge (physics) ; Chemistry ; Computational chemistry ; Physics ; Quantum mechanics ; Crystallography Heusler alloys: electronic and magnetic properties ; Chalcogenide Semiconductor Thin Films ; ZnO doping and properties
Authors: R. Guerrero-Gonzalez | F. Vázquez-Dávila | Emmanuel Saucedo-Flores | R. Ruelas | O. Ceballos-Sánchez | J. E. Pelayo
Source: SN Applied Sciences (article, 2023-07-08)
Field: Materials Science — Materials Chemistry

Green approach synthesis of carbon quantum dots from agave bagasse and their use to boost seed germination and plant growth Abstract This work releases research progress carried out on carbon quantum dots (CQDs) obtained from agave bagasse with the aim of applying their UV-blue luminescence properties, as a novel way to improve plant growth and protecting them from the solar UV harmful effects. This results in an increasing exposure to blue irradiation, which is avidly absorbed by chlorophyll, thus strengthening plant photosynthesis. The developed green route process is based on the pyrolysis of agave bagasse fibers, a cheap carbon precursor from the tequila’s industries waste. After drying and grinding the fibers, three samples of powdered agave were burned in the open air at 500 °C for 0.5 h, 1.0 h and 2.0 h seeking to synthesize CQDs samples of different sizes. The optical absorption and photoluminescence (PL) response of all samples were similar, that is, a strong UV absorption and a PL peak on the blue region. Furthermore, their highest PL quantum yield of 15.74% was obtained for the 2 h pyrolysis time sample that was applied on acrylic sheets in a greenhouse experiment. The groups of plants with this cover had faster germination rates and better plant growth rates than two control groups without CQDs. Bagasse ; Agave ; Materials science ; Germination ; Photoluminescence ; Pyrolysis ; Absorption (acoustics) ; Pulp and paper industry ; Carbon fibers ; Chemistry ; Horticulture ; Botany ; Composite number ; Composite material ; Organic chemistry ; Biology ; Optoelectronics Carbon and Quantum Dots Applications ; Quantum Dots Synthesis And Properties ; Advanced Photocatalysis Techniques
Authors: Jie Lv | Shubham Roy | Miao Xie | Xiulan Yang | Bing Guo
Source: Nanomaterials (review, 2023-07-04)
Field: Materials Science — Materials Chemistry

Contrast Agents of Magnetic Resonance Imaging and Future Perspective In recent times, magnetic resonance imaging (MRI) has emerged as a highly promising modality for diagnosing severe diseases. Its exceptional spatiotemporal resolution and ease of use have established it as an indispensable clinical diagnostic tool. Nevertheless, there are instances where MRI encounters challenges related to low contrast, necessitating the use of contrast agents (CAs). Significant efforts have been made by scientists to enhance the precision of observing diseased body parts by leveraging the synergistic potential of MRI in conjunction with other imaging techniques and thereby modifying the CAs. In this work, our focus is on elucidating the rational designing approach of CAs and optimizing their compatibility for multimodal imaging and other intelligent applications. Additionally, we emphasize the importance of incorporating various artificial intelligence tools, such as machine learning and deep learning, to explore the future prospects of disease diagnosis using MRI. We also address the limitations associated with these techniques and propose reasonable remedies, with the aim of advancing MRI as a cutting-edge diagnostic tool for the future. Magnetic resonance imaging ; Computer science ; Modality (human–computer interaction) ; Artificial intelligence ; Medical imaging ; Contrast (vision) ; Perspective (graphical) ; Medical physics ; Medicine ; Radiology Lanthanide and Transition Metal Complexes ; Nanoplatforms for cancer theranostics ; MRI in cancer diagnosis
Authors: Logan Lang | Pedram Tavadze | Andres Tellez-Mora | Éric Bousquet | Xu He | Francisco Muñoz | N. Vásquez | Uthpala Herath | A. Romero
Source: Computer Physics Communications (article, 2023-12-19)
Field: Materials Science — Materials Chemistry

Expanding PyProcar for new features, maintainability, and reliability Python (programming language) ; Computer science ; Codebase ; Documentation ; Maintainability ; Directory ; Scripting language ; Scalability ; JavaScript ; Software ; Software engineering ; Programming language ; Database ; Operating system Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; Inorganic Chemistry and Materials
Authors: Zeynep Berktaş | Elif Orhan | Murat Ulusoy | Mustafa Yıldız | Ş. Altındal
Source: ACS Applied Electronic Materials (article, 2023-03-16)
Field: Materials Science — Materials Chemistry

Negative Capacitance Behavior at Low Frequencies of Nitrogen-Doped Polyethylenimine-Functionalized Graphene Quantum Dots-Based Structure Graphene quantum dots (GQDs), zero-dimensional members of the carbon family, have exceptional mechanical, thermal, and electrical properties. Nevertheless, pure GQDs have many challenges in reaching their full potential in electronic applications. Functionalizing or chemical modification of GQDs adjusts the physical and chemical properties, driving GQDs toward high-performance device applications. Nitrogen (N)-doped polyethylenimine (PEI) functionalized GQDs are capturing the interest of researchers specifically for electronic and photovoltaic applications these days. In this context, we present for the first time capacitance/conductance-voltage (C-V and G/ω-V) measurements of the nitrogen-doped PEI-functionalized GQDs-based structure for use in electronic applications in the frequency range from 1 kHz to 2 MHz at 300 K in this study. Capacitance features, the energy density distribution of surface states (Nss), and the relaxation time (τ) of a nitrogen-doped PEI-functionalized GQDs-based structure have been examined by using the admittance/conductance method. Negative capacitance (NC) behavior mostly exhibited by ferroelectric materials has been observed in the GQDs-based structure at low frequencies, and then it starts to disappear. NC is usually attributed to various surface states/interface traps, series resistance (Rs), and minority carrier injection. The NC phenomenon indicates that an increase in voltage gives rise to a decrease in the charge on the electrodes. The control of interfacial charges in such a heterostructure will be critical for NC devices. The results provide a basis for insights into semiconductor device technology. Materials science ; Quantum dot ; Capacitance ; Graphene ; Polyethylenimine ; Nanotechnology ; Surface modification ; Optoelectronics ; Heterojunction ; Context (archaeology) ; Electrode ; Chemistry ; Physical chemistry Carbon and Quantum Dots Applications ; Conducting polymers and applications ; Quantum Dots Synthesis And Properties
Authors: Bjarne Kreitz | Patrick Lott | Felix Studt | Andrew J. Medford | Olaf Deutschmann | C. Franklin Goldsmith
Source: Angewandte Chemie International Edition (article, 2023-07-28)
Field: Materials Science — Materials Chemistry

Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties** The study presents an ab-initio based framework for the automated construction of microkinetic mechanisms considering correlated uncertainties in all energetic parameters and estimation routines. 2000 unique microkinetic models were generated within the uncertainty space of the BEEF-vdW functional for the oxidation reactions of representative exhaust gas emissions from stoichiometric combustion engines over Pt(111) and compared to experiments through multiscale modeling. The ensemble of simulations stresses the importance of considering uncertainties. Within this set of first-principles-based models, it is possible to identify a microkinetic mechanism that agrees with experimental data. This mechanism can be traced back to a single exchange-correlation functional, and it suggests that Pt(111) could be the active site for the oxidation of light hydrocarbons. The study provides a universal framework for the automated construction of reaction mechanisms with correlated uncertainty quantification, enabling a DFT-constrained microkinetic model optimization for other heterogeneously catalyzed systems. Chemistry ; Combustion ; Ab initio ; Mechanism (biology) ; Reaction mechanism ; Density functional theory ; Catalysis ; Computer science ; Biological system ; Biochemical engineering ; Computational chemistry ; Thermodynamics ; Physical chemistry ; Physics ; Engineering Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Machine Learning in Materials Science