jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yazhi Xu | Yuxing Zhou | Xudong Wang | Wei Zhang | E. Ma | Volker L. Deringer | Riccardo Mazzarello
Source: Advanced Materials (article, 2022-01-07)
Field: Materials Science — Materials Chemistry

Unraveling Crystallization Mechanisms and Electronic Structure of Phase‐Change Materials by Large‐Scale Ab Initio Simulations Ge-Sb-Te ("GST") alloys are leading phase-change materials for digital memories and neuro-inspired computing. Upon fast crystallization, these materials form rocksalt-like phases with large structural and vacancy disorder, leading to an insulating phase at low temperature. Here, a comprehensive description of crystallization, structural disorder, and electronic properties of GeSb<sub>2</sub> Te<sub>4</sub> based on realistic, quantum-mechanically based ("ab initio") computer simulations with system sizes of more than 1000 atoms is provided. It is shown how an analysis of the crystallization mechanism based on the smooth overlap of atomic positions kernel reveals the evolution of both geometrical and chemical order. The connection between structural and electronic properties of the disordered, as-crystallized models, which are relevant to the transport properties of GST, is then studied. Furthermore, it is shown how antisite defects and extended Sb-rich motifs can lead to Anderson localization in the conduction band. Beyond memory applications, these findings are therefore more generally relevant to disordered rocksalt-like chalcogenides that exhibit self-doping, since they can explain the origin of Anderson insulating behavior in both p- and n-doped chalcogenide materials. Materials science ; Chalcogenide ; Crystallization ; Ab initio ; Chemical physics ; Vacancy defect ; Phase (matter) ; Doping ; Electronic structure ; Ab initio quantum chemistry methods ; Condensed matter physics ; Thermodynamics ; Physics ; Optoelectronics ; Molecule ; Quantum mechanics Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Solid-state spectroscopy and crystallography
Authors: Valentina Loconte | Jitin Singla | Angdi Li | Jian-Hua Chen | Axel Ekman | Gerry McDermott | Andrej Săli | Mark Le Gros | Kate L. White | Carolyn A. Larabell
Source: Structure (article, 2022-02-10)
Field: Materials Science — Materials Chemistry

Soft X-ray tomography to map and quantify organelle interactions at the mesoscale Inter-organelle interactions are a vital part of normal cellular function; however, these have proven difficult to quantify due to the range of scales encountered in cell biology and the throughput limitations of traditional imaging approaches. Here, we demonstrate that soft X-ray tomography (SXT) can be used to rapidly map ultrastructural reorganization and inter-organelle interactions in intact cells. SXT takes advantage of the naturally occurring, differential X-ray absorption of the carbon-rich compounds in each organelle. Specifically, we use SXT to map the spatiotemporal evolution of insulin vesicles and their co-localization and interaction with mitochondria in pancreatic β cells during insulin secretion and in response to different stimuli. We quantify changes in the morphology, biochemical composition, and relative position of mitochondria and insulin vesicles. These findings highlight the importance of a comprehensive and unbiased mapping at the mesoscale to characterize cell reorganization that would be difficult to detect with other existing methodologies. Organelle ; Vesicle ; Mesoscale meteorology ; Biophysics ; Biology ; Mitochondrion ; Computational biology ; Cell biology ; Biological system ; Physics ; Biochemistry Enzyme Structure and Function ; Advanced MRI Techniques and Applications ; Advanced X-ray Imaging Techniques
Authors: Di Liu | Jing Wang | Hasnain Mehdi Jafri | Xueyun Wang | Xiaoming Shi | Deshan Liang | Chao Yang | Xingwang Cheng | Houbing Huang
Source: npj Quantum Materials (article, 2022-03-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Phase-field simulations of vortex chirality manipulation in ferroelectric thin films Abstract The ferroelectric chiral vortex domains are highly desirable for the application of data storage devices with low-energy consumption and high-density integration. However, the controllable switching of vortex chirality remains a challenge in the current ferroelectric community. Utilizing phase-field simulations, we investigate the vortex domain evolution and chirality formation in BiFeO 3 thin films. By applying local surface charge or electric field, we demonstrate that the vorticity and the polarity can be manipulated by the initial bi-domain arrangement and the external field with different directions, respectively. By exchanging the domain arrangements, the opposite chirality can be obtained. Importantly, the topological vortex domain is retained after removing the external field. The vortex chirality can be switched reversibly with high reproducibility, which is beneficial to fatigue tolerance of the material in the operation. These results provide theoretical guidance for manipulating the vortex chirality in ferroelectric films. Vortex ; Chirality (physics) ; Ferroelectricity ; Condensed matter physics ; Vorticity ; Materials science ; Phase (matter) ; Field (mathematics) ; Electric field ; Domain (mathematical analysis) ; Nanotechnology ; Physics ; Optoelectronics ; Mechanics ; Dielectric ; Quantum mechanics ; Symmetry breaking Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials ; Metamaterials and Metasurfaces Applications
Authors: El‐Houssaine Ablouh | Zineb Kassab | Fatima‐Zahra Semlali Aouragh Hassani | Mounir El Achaby | Houssine Sehaqui
Source: RSC Advances (article, 2022-01-01)
Field: Materials Science — Biomaterials

Phosphorylated cellulose paper as highly efficient adsorbent for cadmium heavy metal ion removal in aqueous solutions In search for more effective and eco-friendly adsorbent materials, this study comprehensively investigated Cd<sup>2+</sup> adsorption onto phosphorylated cellulose paper (PCP). For this, cellulose microfibers (CMF) was extracted from Alfa fibers and phosphorylated using the solid-state phosphorylation approach. Then, the prepared PCP samples were characterized by SEM, EDX, XRD, FTIR, TGA, conductometric titration and zeta potential measurement. The adsorption of cadmium ions, the effect of time, pH and Cd<sup>2+</sup> initial concentration were systematically studied in batch experiments. Based on the results, the highest adsorption capacity achieved was 479 mg of Cd<sup>2+</sup> per g of PCP, which was remarkable compared to other modified cellulose capacities cited in the literature. Furthermore, the Cd<sup>2+</sup> removal mechanism was investigated based on characterization results before and after adsorption and also based on the kinetics results. It was concluded that cation exchange and electrostatic attraction between phosphorylated cellulose and the cadmium ion mainly dominated the adsorption process. These findings highlighted that the phosphorylated cellulose paper has a broad application prospect in removal of divalent metal from aquatic solution. Adsorption ; Cellulose ; Chemistry ; Cadmium ; Zeta potential ; Aqueous solution ; Ion exchange ; Metal ions in aqueous solution ; Carboxymethyl cellulose ; Titration ; Nuclear chemistry ; Metal ; Inorganic chemistry ; Chemical engineering ; Ion ; Organic chemistry ; Nanoparticle Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal
Authors: Etienne Palos | Eleftherios Lambros | Steven Swee | Jie Hu | Saswata Dasgupta | Francesco Paesani
Source: Journal of Chemical Theory and Computation (article, 2022-05-04)
Field: Materials Science — Materials Chemistry

Assessing the Interplay between Functional-Driven and Density-Driven Errors in DFT Models of Water We investigate the interplay between functional-driven and density-driven errors in different density functional approximations within density functional theory (DFT) and the implications of these errors for simulations of water with DFT-based data-driven potentials. Specifically, we quantify density-driven errors in two widely used dispersion-corrected functionals derived within the generalized gradient approximation (GGA), namely BLYP-D3 and revPBE-D3, and two modern <i>meta</i>-GGA functionals, namely strongly constrained and appropriately normed (SCAN) and B97M-rV. The effects of functional-driven and density-driven errors on the interaction energies are first assessed for the water clusters of the BEGDB dataset. Further insights into the nature of functional-driven errors are gained from applying the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA) to the interaction energies, which demonstrates that functional-driven errors are strongly correlated with the nature of the interactions. We discuss cases where density-corrected DFT (DC-DFT) models display higher accuracy than the original DFT models and cases where reducing the density-driven errors leads to larger deviations from the reference energies due to the presence of large functional-driven errors. Finally, molecular dynamics simulations are performed with data-driven many-body potentials derived from DFT and DC-DFT data to determine the effect that minimizing density-driven errors has on the description of liquid water. Besides rationalizing the performance of widely used DFT models of water, we believe that our findings unveil fundamental relations between the shortcomings of some common DFT approximations and the requirements for accurate descriptions of molecular interactions, which will aid the development of a consistent, DFT-based framework for the development of data-driven and machine-learned potentials for simulations of condensed-phase systems. Density functional theory ; Statistical physics ; Orbital-free density functional theory ; Hybrid functional ; Physics ; Time-dependent density functional theory ; Computational physics ; Computer science ; Biological system ; Quantum mechanics Machine Learning in Materials Science ; Spectroscopy and Quantum Chemical Studies ; Advanced Chemical Physics Studies
Authors: S. Kolzenburg | Magdalena Oryaëlle Chevrel | Donald B. Dingwell
Source: Reviews in Mineralogy and Geochemistry (article, 2022-05-01)
Field: Materials Science — Materials Chemistry

Magma / Suspension Rheology International audience Technical university ; Humanities ; Art history ; Library science ; History ; Art ; Computer science Material Dynamics and Properties ; Geological and Geochemical Analysis ; Rheology and Fluid Dynamics Studies
Authors: Taeho Kang | José Manuel González | Zi‐Qi Li | Klement Foo | Peter T. W. Cheng | Keary M. Engle
Source: ACS Catalysis (article, 2022-03-14)
Field: Chemistry — Organic Chemistry

Alkene Difunctionalization Directed by Free Amines: Diamine Synthesis via Nickel-Catalyzed 1,2-Carboamination A versatile method to access differentially substituted 1,3- and 1,4-diamines via nickel-catalyzed three-component 1,2-carboamination of alkenyl amines with aryl/alkenylboronic ester nucleophiles and N–O electrophiles is reported. The reaction proceeds efficiently with free primary and secondary amines without needing a directing auxiliary or protecting group and is enabled by fine-tuning the leaving group on the N–O reagent. The transformation is highly regioselective and compatible with a wide range of coupling partners and alkenyl amine substrates, all performed at room temperature. A series of kinetic studies support a mechanism in which alkene coordination to the nickel catalyst is turnover-limiting. Alkene ; Chemistry ; Catalysis ; Reagent ; Nucleophile ; Aryl ; Nickel ; Combinatorial chemistry ; Electrophile ; Amine gas treating ; Regioselectivity ; Leaving group ; Diamine ; Organic chemistry Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Catalytic Alkyne Reactions
Authors: Miriam Marchi | Giuseppe Gentile | Cristian Rosso | Michele Melchionna | Paolo Fornasiero | Giacomo Filippini | Maurizio Prato
Source: ChemSusChem (review, 2022-07-05)
Field: Chemistry — Organic Chemistry

The Nickel Age in Synthetic Dual Photocatalysis: A Bright Trip Toward Materials Science Recently, the field of dual photocatalysis has grown rapidly, to become one of the most powerful tools for the functionalization of organic molecules under mild conditions. In particular, the merging of Earth-abundant nickel-based catalytic systems with visible-light-activated photoredox catalysts has allowed the development of a number of unique green synthetic approaches. This goes in the direction of ensuring an effective and sustainable chemical production, while safeguarding human health and environment. Importantly, this relatively new branch of catalysis has inspired an interdisciplinary stream of research that spans from inorganic and organic chemistry to materials science, thus establishing itself as one dominant trend in modern organic synthesis. This Review aims at illustrating the milestones on the timeline evolution of the photocatalytic systems used, with a critical analysis toward novel applications based on the use of photoactive two-dimensional carbon-based nanostructures. Lastly, forward-looking opportunities within this intriguing research field are discussed. Photocatalysis ; Nickel ; Materials science ; Nanotechnology ; Dual (grammatical number) ; Chemistry ; Catalysis ; Metallurgy ; Organic chemistry ; Art Radical Photochemical Reactions ; Advanced Photocatalysis Techniques ; Sulfur-Based Synthesis Techniques
Authors: Aritz Landart-Gereka | María Mar Quesada‐Moreno | Ismael F. Díaz‐Ortega | Hiroyuki Nojiri | Mykhaylo Ozerov | J. Krzystek | María A. Palacios | Enrique Colacio
Source: Inorganic Chemistry Frontiers (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Large easy-axis magnetic anisotropy in a series of trigonal prismatic mononuclear cobalt(<scp>ii</scp>) complexes with zero-field hidden single-molecule magnet behaviour: the important role of the distortion of the coordination sphere and intermolecular interactions in the slow relaxation A N 6 -tripodal ligand allows the preparation of a family of prismatic mononuclear cationic Co II complexes with SMM behavior. Their axial anisotropy, magnetic relaxation and hysteresis width are modulated by the anion effects on the crystal structure. Magnetic anisotropy ; Crystallography ; Cobalt ; Anisotropy ; Trigonal prismatic molecular geometry ; Magnet ; Relaxation (psychology) ; Cationic polymerization ; Hysteresis ; Distortion (music) ; Materials science ; Ion ; Nuclear magnetic resonance ; Ligand (biochemistry) ; Crystal structure ; Chemistry ; Magnetic field ; Condensed matter physics ; Magnetization ; Physics ; Receptor ; Metallurgy ; Polymer chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Metal complexes synthesis and properties
Authors: Fayyaz Salih Hussain | Naveed Qasim Abro | Naseer Ahmed | Saima Q. Memon | Najma Memon
Source: Frontiers in Nanotechnology (review, 2022-12-13)
Field: Materials Science — Materials Chemistry

Nano-antivirals: A comprehensive review Nanoparticles can be used as inhibitory agents against various microorganisms, including bacteria, algae, archaea, fungi, and a huge class of viruses. The mechanism of action includes inhibiting the function of the cell membrane/stopping the synthesis of the cell membrane, disturbing the transduction of energy, producing toxic reactive oxygen species (ROS), and inhibiting or reducing RNA and DNA production. Various nanomaterials, including different metallic, silicon, and carbon-based nanomaterials and nanoarchitectures, have been successfully used against different viruses. Recent research strongly agrees that these nanoarchitecture-based virucidal materials (nano-antivirals) have shown activity in the solid state. Therefore, they are very useful in the development of several products, such as fabric and high-touch surfaces. This review thoroughly and critically identifies recently developed nano-antivirals and their products, nano-antiviral deposition methods on various substrates, and possible mechanisms of action. By considering the commercial viability of nano-antivirals, recommendations are made to develop scalable and sustainable nano-antiviral products with contact-killing properties. Nanotechnology ; Nanomaterials ; Nano- ; Chemistry ; Materials science Nanoparticles: synthesis and applications ; Infection Control and Ventilation ; Biosensors and Analytical Detection
Authors: Amaury Bossion | Chen Zhu | Léa Guerassimoff | Julie Mougin | Julien Nicolas
Source: Nature Communications (article, 2022-05-24)
Field: Chemistry — Organic Chemistry

Vinyl copolymers with faster hydrolytic degradation than aliphatic polyesters and tunable upper critical solution temperatures Vinyl polymers are the focus of intensive research due to their ease of synthesis and the possibility of making well-defined, functional materials. However, their non-degradability leads to environmental problems and limits their use in biomedical applications, allowing aliphatic polyesters to still be considered as the gold standards. Radical ring-opening polymerization of cyclic ketene acetals is considered the most promising approach to impart degradability to vinyl polymers. However, these materials still exhibit poor hydrolytic degradation and thus cannot yet compete with traditional polyesters. Here we show that a simple copolymerization system based on acrylamide and cyclic ketene acetals leads to well-defined and cytocompatible copolymers with faster hydrolytic degradation than that of polylactide and poly(lactide-co-glycolide). Moreover, by changing the nature of the cyclic ketene acetal, the copolymers can be either water-soluble or can exhibit tunable upper critical solution temperatures relevant for mild hyperthermia-triggered drug release. Amphiphilic diblock copolymers deriving from this system can also be formulated into degradable, thermosensitive nanoparticles by an all-water nanoprecipitation process. Ketene ; Copolymer ; Polyester ; Hydrolysis ; Acetal ; Polymer ; Amphiphile ; Materials science ; Polymerization ; Polymer chemistry ; Degradation (telecommunications) ; Lower critical solution temperature ; Organic chemistry ; Chemistry ; Computer science Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies ; biodegradable polymer synthesis and properties
Authors: Patrick W. Antoni | Christopher Golz | Max M. Hansmann
Source: Angewandte Chemie International Edition (article, 2022-03-17)
Field: Materials Science — Polymers and Plastics

Organic Four‐Electron Redox Systems Based on Bipyridine and Phenanthroline Carbene Architectures Novel organic redox systems that display multistage redox behaviour are highly sought-after for a series of applications such as organic batteries or electrochromic materials. Here we describe a simple strategy to transfer well-known two-electron redox active bipyridine and phenanthroline architectures into novel strongly reducing four-electron redox systems featuring fully reversible redox events with up to five stable oxidation states. We give spectroscopic and structural insight into the changes involved in the redox-events and present characterization data on all isolated oxidation states. The redox-systems feature strong UV/Vis/NIR polyelectrochromic properties such as distinct strong NIR absorptions in the mixed valence states. Two-electron charge-discharge cycling studies indicate high electrochemical stability at strongly negative potentials, rendering the new redox architectures promising lead structures for multi-electron anolyte materials. Redox ; Electrochromism ; Phenanthroline ; Electron transfer ; Electrochemistry ; Chemistry ; Photochemistry ; Bipyridine ; Carbene ; Valence (chemistry) ; Electron transport chain ; Combinatorial chemistry ; Materials science ; Inorganic chemistry ; Electrode ; Organic chemistry ; Catalysis ; Physical chemistry Conducting polymers and applications ; Organic Light-Emitting Diodes Research ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
Authors: Cecilia Wetzl | Alessandro Silvestri | Marina Garrido | Hui‐Lei Hou | Alejandro Criado | Maurizio Prato
Source: Angewandte Chemie International Edition (review, 2022-10-24)
Field: Materials Science — Materials Chemistry

The Covalent Functionalization of Surface‐Supported Graphene: An Update In the last decade, the use of graphene supported on solid surfaces has broadened its scope and applications, and graphene has acquire a promising role as a major component of high-performance electronic devices. In this context, the chemical modification of graphene has become essential. In particular, covalent modification offers key benefits, including controllability, stability, and the facility to be integrated into manufacturing operations. In this Review, we critically comment on the latest advances in the covalent modification of supported graphene on substrates. We analyze the different chemical modifications with special attention to radical reactions. In this context, we review the latest achievements in reactivity control, tailoring electronic properties, and introducing active functionalities. Finally, we extended our analysis to other emerging 2D materials supported on surfaces, such as transition metal dichalcogenides, transition metal oxides, and elemental analogs of graphene. Surface modification ; Graphene ; Covalent bond ; Nanotechnology ; Surface (topology) ; Materials science ; Chemistry ; Chemical engineering ; Engineering ; Mathematics ; Organic chemistry Graphene research and applications ; 2D Materials and Applications ; Quantum Dots Synthesis And Properties
Authors: Renato Belli Strozi | B.H. Silva | Daniel Rodrigo Leiva | Claudia Zlotea | Walter José Botta Filho | Guilherme Zepon
Source: Journal of Alloys and Compounds (article, 2022-10-17)
Field: Materials Science — Materials Chemistry

Tuning the hydrogen storage properties of Ti-V-Nb-Cr alloys by controlling the Cr/(TiVNb) ratio CALPHAD ; Laves phase ; Hydrogen storage ; Materials science ; Alloy ; Desorption ; Hydrogen ; Thermodynamics ; Phase diagram ; Phase (matter) ; Intermetallic ; Metallurgy ; Chemistry ; Physical chemistry ; Adsorption Hydrogen Storage and Materials ; Catalysis and Hydrodesulfurization Studies ; High Entropy Alloys Studies
Authors: Sensong An | Bowen Zheng | Matthew Julian | Calum Williams | Hong Tang | Tian Gu | Hualiang Zhang | Hyun Jung Kim | Juejun Hu
Source: Nanophotonics (article, 2022-06-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Deep neural network enabled active metasurface embedded design In this paper, we propose a deep learning approach for forward modeling and inverse design of photonic devices containing embedded active metasurface structures. In particular, we demonstrate that combining neural network design of metasurfaces with scattering matrix-based optimization significantly simplifies the computational overhead while facilitating accurate objective-driven design. As an example, we apply our approach to the design of a continuously tunable bandpass filter in the mid-wave infrared, featuring narrow passband (∼10 nm), high quality factors (<i>Q</i>-factors ∼ 10<sup>2</sup>), and large out-of-band rejection (optical density ≥ 3). The design consists of an optical phase-change material Ge<sub>2</sub>Sb<sub>2</sub>Se<sub>4</sub>Te (GSST) metasurface atop a silicon heater sandwiched between two distributed Bragg reflectors (DBRs). The proposed design approach can be generalized to the modeling and inverse design of arbitrary response photonic devices incorporating active metasurfaces. Artificial neural network ; Nanomaterials ; Computer science ; Metamaterial ; Nanotechnology ; Computer architecture ; Materials science ; Optoelectronics ; Artificial intelligence Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Energy Harvesting in Wireless Networks