jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yiqi Xie | Georgios A. Tritsaris | Oscar Grånäs | Trevor David Rhone
Source: The Journal of Physical Chemistry Letters (article, 2021-12-14)
Field: Materials Science — Materials Chemistry

Data-Driven Studies of the Magnetic Anisotropy of Two-Dimensional Magnetic Materials A key issue in layered materials is the dependence of their properties on their chemical composition and crystal structure in addition to the dimensionality. For instance, atomically thin magnetic structures exhibit novel spin properties that do not exist in the bulk. We use first-principles calculations, based on density functional theory, and machine learning to study the magnetocrystalline anisotropy of a set of single-layer two-dimensional structures that are derived from changing the chemical composition of the ferromagnetic semiconductor Cr<sub>2</sub>Ge<sub>2</sub>Te<sub>6</sub>. We discuss trends and identify descriptors for the magnetocrystalline anisotropy in monolayers with the chemical formula A<sub>2</sub>B<sub>2</sub>X<sub>6</sub>. Our data-driven study aims to provide physical insights into the microscopic origins of magnetic anisotropy in two dimensions. For instance, we demonstrate that hybridization plays a key role in determining the magnetic anisotropy of the materials investigated in this study. In addition, we demonstrate that first-principles calculations can be combined with machine learning to create a high-throughput computational approach for the targeted design of quantum materials with potential applications in areas ranging from sensing to data storage. Magnetocrystalline anisotropy ; Curse of dimensionality ; Magnetic anisotropy ; Anisotropy ; Condensed matter physics ; Ferromagnetism ; Density functional theory ; Materials science ; Nanotechnology ; Magnetic field ; Computer science ; Physics ; Magnetization ; Artificial intelligence ; Quantum mechanics Machine Learning in Materials Science ; 2D Materials and Applications ; Ferroelectric and Negative Capacitance Devices
Authors: Asif Ali | Yi Wai Chiang | Rafael M. Santos
Source: Preprints.org (review, 2021-12-27)
Field: Materials Science — Materials Chemistry

X-Ray Diffraction Techniques for Mineral Characterization: A Review for Engineers of the Fundamentals, Applications, and Research Directions For many decades, X-ray diffraction (XRD) has been used for material characterization. With the recent development in material science understanding and technology, various new materials are being developed, which requires upgrading the existing analytical techniques such that intricate problems can be solved. Although, XRD is a well-established non-destructive technique, it still requires further improvements in its characterization capabilities, especially when dealing with complex mineral structures. The present review conducts comprehensive discussions on atomic crystal structure, XRD principle, its applications, uncertainty during XRD analysis, and required safety precautions, all in one place. It further discusses the future research directions, especially the use of artificial intelligence and machine learning tools for improving the effectiveness and accuracy of XRD technique for mineral characterization. It has been focused that how XRD patterns can be utilized for a thorough understanding of the crystalline structure, size, and orientation, dislocation density, phase identification, quantification, and transformation, information about lattice parameters, residual stress, and strain, and thermal expansion coefficient of materials. All these important discussions on XRD for mineral characterization are compiled in this short yet comprehensive review that would benefit specialists and engineers in the chemical, mining, iron, metallurgy, and steel industries. Characterization (materials science) ; Materials science ; Residual stress ; Diffraction ; Nanotechnology ; Metallurgy ; Physics X-ray Diffraction in Crystallography ; Mineral Processing and Grinding ; Iron and Steelmaking Processes
Authors: Bin Wang | Fuxiang Zhang
Source: Angewandte Chemie (article, 2021-09-29)
Field: Materials Science — Materials Chemistry

Main Descriptors To Correlate Structures with the Performances of Electrocatalysts Abstract Traditional trial and error approaches to search for hydrogen/oxygen redox catalysts with high activity and stability are typically tedious and inefficient. There is an urgent need to identify the most important parameters that determine the catalytic performance and so enable the development of design strategies for catalysts. In the past decades, several descriptors have been developed to unravel structure–performance relationships. This Minireview summarizes reactivity descriptors in electrocatalysis including adsorption energy descriptors involving reaction intermediates, electronic descriptors represented by a d‐band center, structural descriptors, and universal descriptors, and discusses their merits/limitations. Understanding the trends in electrocatalytic performance and predicting promising catalytic materials using reactivity descriptors should enable the rational construction of catalysts. Artificial intelligence and machine learning have also been adopted to discover new and advanced descriptors. Finally, linear scaling relationships are analyzed and several strategies proposed to circumvent the established scaling relationships and overcome the constraints imposed on the catalytic performance. Rational design ; Reactivity (psychology) ; Electrocatalyst ; Computer science ; Catalysis ; Molecular descriptor ; Scaling ; Biochemical engineering ; Artificial intelligence ; Machine learning ; Combinatorial chemistry ; Chemistry ; Nanotechnology ; Materials science ; Electrochemistry ; Quantitative structure–activity relationship ; Mathematics ; Engineering ; Organic chemistry Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Electrochemical Analysis and Applications
Authors: Rahul Rao | Jennifer Carpena‐Núñez | Pavel Nikolaev | Michael A. Susner | Kristofer G. Reyes | Benji Maruyama
Source: npj Computational Materials (article, 2021-10-01)
Field: Materials Science — Materials Chemistry

Advanced machine learning decision policies for diameter control of carbon nanotubes Abstract The diameters of single-walled carbon nanotubes (SWCNTs) are directly related to their electronic properties, making diameter control highly desirable for a number of applications. Here we utilized a machine learning planner based on the Expected Improvement decision policy that mapped regions where growth was feasible vs. not feasible and further optimized synthesis conditions to selectively grow SWCNTs within a narrow diameter range. We maximized two ranges corresponding to Raman radial breathing mode frequencies around 265 and 225 cm −1 (SWCNT diameters around 0.92 and 1.06 nm, respectively), and our planner found optimal synthesis conditions within a hundred experiments. Extensive post-growth characterization showed high selectivity in the optimized growth experiments compared to the unoptimized growth experiments. Remarkably, our planner revealed significantly different synthesis conditions for maximizing the two diameter ranges in spite of their relative closeness. Our study shows the promise for machine learning-driven diameter optimization and paves the way towards chirality-controlled SWCNT growth. Carbon nanotube ; Planner ; Materials science ; Raman spectroscopy ; Range (aeronautics) ; Nanotechnology ; Control (management) ; Chirality (physics) ; Closeness ; Selectivity ; Computer science ; Mechanical engineering ; Composite material ; Artificial intelligence ; Optics ; Engineering ; Mathematics ; Catalysis ; Chemistry ; Physics ; Organic chemistry Carbon Nanotubes in Composites ; Graphene research and applications ; Machine Learning in Materials Science
Authors: Youngho Jung | Junho Jeong | Zhongnan Qu | Bin Cui | Ankita Khanda | S. Parkin | Joyce K. S. Poon
Source: Advanced Electronic Materials (article, 2021-06-04)
Field: Materials Science — Polymers and Plastics

Observation of Optically Addressable Nonvolatile Memory in VO<sub>2</sub> at Room Temperature Abstract Vanadium dioxide (VO 2 ) is a phase change material that can reversibly change between high and low resistivity states through electronic and structural phase transitions. Thus far, VO 2 memory devices have essentially been volatile at room temperature, and nonvolatile memory has required non‐ambient surroundings (e.g., elevated temperatures, electrolytes) and long write times. For the first time, here, the authors report the observation of optically addressable nonvolatile memory in VO 2 at room temperature with a readout by voltage oscillations. The read and write times have to be kept shorter than about 150 µs. The writing of the memory and onset of the voltage oscillations have a minimum optical power threshold. Although the physical mechanisms underlying this memory effect require further investigations, this discovery illustrates the potential of VO 2 for new computing devices and architectures, such as artificial neurons and oscillatory neural networks. Materials science ; Non-volatile memory ; Vanadium dioxide ; Optoelectronics ; Phase-change memory ; Voltage ; Electrolyte ; Nanotechnology ; Electrode ; Electrical engineering ; Thin film ; Chemistry ; Physical chemistry Transition Metal Oxide Nanomaterials ; Advanced Memory and Neural Computing ; CCD and CMOS Imaging Sensors
Authors: Francisco Maciel Monticeli | Roberta Motta Neves | Heitor Luiz Ornaghi
Source: Cellulose (article, 2021-01-11)
Field: Materials Science — Polymers and Plastics

Using an artificial neural network (ANN) for prediction of thermal degradation from kinetics parameters of vegetable fibers Artificial neural network ; Materials science ; Biological system ; Degradation (telecommunications) ; Thermal ; Reliability (semiconductor) ; Ramie ; Kenaf ; Range (aeronautics) ; Computer science ; Composite material ; Fiber ; Machine learning ; Thermodynamics Natural Fiber Reinforced Composites ; Plant Surface Properties and Treatments ; Postharvest Quality and Shelf Life Management
Authors: Maryam Salahinejad | Sodeh Sadjadi | Majid Abdouss
Source: Journal of Molecular Liquids (article, 2021-04-07)
Field: Materials Science — Materials Chemistry

Investigating fluorescence quenching of cysteine-functionalized carbon quantum dots by heavy metal ions: Experimental and QSPR studies Metal ions in aqueous solution ; Quenching (fluorescence) ; Fluorescence ; Metal ; Chemistry ; Ion ; Quantitative structure–activity relationship ; Electron affinity (data page) ; Covalent bond ; Photochemistry ; Inorganic chemistry ; Molecule ; Organic chemistry ; Stereochemistry Carbon and Quantum Dots Applications ; Electrochemical sensors and biosensors ; Nanocluster Synthesis and Applications
Authors: Alexander Khort | Jonas Hedberg | Nanxuan Mei | Valentin Romanovski | Eva Blomberg | Inger Odnevall Wallinder
Source: Scientific Reports (article, 2021-04-12)
Field: Chemistry — Organic Chemistry

Corrosion and transformation of solution combustion synthesized Co, Ni and CoNi nanoparticles in synthetic freshwater with and without natural organic matter Pure metallic Co, Ni, and their bimetallic compositions of Co<sub>3</sub>Ni, CoNi, and CoNi<sub>3</sub> nanomaterials were prepared by solution combustion synthesis. Microstructure, phase composition, and crystalline structure of these nanoparticles (NPs) were characterized along with studies of their corrosion and dissolution properties in synthetic freshwater with and without natural organic matter (NOM). The nanomaterials consisted of aggregates of fine NPs (3-30 nm) of almost pure metallic and bimetallic crystal phases with a thin surface oxide covered by a thin carbon shell. The nanomaterials were characterized by BET surface areas ranging from ~ 1 to 8 m<sup>2</sup>/g for the Ni and Co NPs, to 22.93 m<sup>2</sup>/g, 14.86 m<sup>2</sup>/g, and 10.53 m<sup>2</sup>/g for the Co<sub>3</sub>Ni, CoNi, CoNi<sub>3</sub> NPs, respectively. More Co and Ni were released from the bimetallic NPs compared with the pure metals although their corrosion current densities were lower. In contrast to findings for the pure metal NPs, the presence of NOM increased the release of Co and Ni from the bimetallic NPs in freshwater compared to freshwater only even though its presence reduced the corrosion rate (current density). It was shown that the properties of the bimetallic nanomaterials were influenced by multiple factors such as their composition, including carbon shell, type of surface oxides, and the entropy of mixing. Bimetallic strip ; Nanoparticle ; Corrosion ; Transformation (genetics) ; Materials science ; Chemical engineering ; Combustion ; Metal ; Natural organic matter ; Metallurgy ; Organic matter ; Nanotechnology ; Chemistry ; Organic chemistry Nanomaterials for catalytic reactions ; Electrocatalysts for Energy Conversion ; Catalytic Processes in Materials Science
Authors: Khagendra Baral | Saro San | Ridwan Sakidja | Adrien Couet | Kumar Sridharan | W. Y. Ching
Source: ACS Omega (article, 2021-07-21)
Field: Chemistry — Inorganic Chemistry

Temperature-Dependent Properties of Molten Li<sub>2</sub>BeF<sub>4</sub> Salt Using <i>Ab Initio</i> Molecular Dynamics Molten lithium tetrafluoroberyllate (Li<sub>2</sub>BeF<sub>4</sub>) salt, also known as FLiBe, with a 2:1 mixture of LiF and BeF<sub>2</sub> is being proposed as a coolant and solvent in advanced nuclear reactor designs, such as the molten salt reactor or the fluoride salt cooled high-temperature reactor. We present the results on the structure and properties of FLiBe over a wide range of temperatures, 0-2000 K, from high-throughput <i>ab initio</i> molecular dynamics simulation using a supercell model of 504 atoms. The variations in the local structures of solid and liquid FLiBe with temperature are discussed in terms of a pair distribution function, coordination number, and bond angle distribution. The temperature-dependent electronic structure and optical and mechanical properties of FLiBe are calculated. The optical and mechanical property results are reported for the first time. The results above and below the melting temperature (∼732 K) are compared with the experimental data and with data for crystalline FLiBe. The electronic structure and interatomic bonding results are discussed in correlation with the mechanical strength. A novel concept of total bond order density (TBOD), an important quantum mechanical parameter, is used to characterize the internal cohesion and strength in the simulated models. The results show a variation in the rate of change in properties in solid and liquid phases with anomalous behavior across the melting region. The observed trend is the decrease in mechanical strength, band gap, and TBOD in a nonlinear fashion as a function of temperature. The refractive index shows a surprising minimum at 850 K, among the tested temperatures, which lies above the melting point. These findings provide a new platform to understand the interplay between the temperature-dependent structures and properties of FLiBe salt. Materials science ; Molten salt ; Ab initio ; Molecular dynamics ; Thermodynamics ; Chemical physics ; Computational chemistry ; Chemistry Inorganic Fluorides and Related Compounds ; Inorganic Chemistry and Materials ; Rare-earth and actinide compounds
Authors: Yifan Wang | Jake Kalscheur | Yaqiong Su | Emiel J. M. Hensen | Dionisios G. Vlachos
Source: Nature Communications (article, 2021-09-14)
Field: Materials Science — Materials Chemistry

Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations Understanding the performance of subnanometer catalysts and how catalyst treatment and exposure to spectroscopic probe molecules change the structure requires accurate structure determination under working conditions. Experiments lack simultaneous temporal and spatial resolution and could alter the structure, and similar challenges hinder first-principles calculations from answering these questions. Here, we introduce a multiscale modeling framework to follow the evolution of subnanometer clusters at experimentally relevant time scales. We demonstrate its feasibility on Pd adsorbed on CeO<sub>2</sub>(111) at various catalyst loadings, temperatures, and exposures to CO. We show that sintering occurs in seconds even at room temperature and is mainly driven by free energy reduction. It leads to a kinetically (far from equilibrium) frozen ensemble of quasi-two-dimensional structures that CO chemisorption and infrared experiments probe. CO adsorption makes structures flatter and smaller. High temperatures drive very rapid sintering toward larger, stable/metastable equilibrium structures, where CO induces secondary structure changes only. Metastability ; Catalysis ; Chemisorption ; Adsorption ; Sintering ; Materials science ; Chemical physics ; Molecular dynamics ; Molecule ; Nanotechnology ; Physical chemistry ; Chemistry ; Computational chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; nanoparticles nucleation surface interactions
Authors: Saman Sargazi | Mohammad Reza Hajinezhad | Abbas Rahdar | Mahwash Mukhtar | Milad Karamzadeh-Jahromi | M. Almasi Kashi | Sima Alikhanzadeh-Arani | Mahmood Barani | Francesco Baino
Source: Applied Physics A (article, 2021-09-19)
Field: Materials Science — Biomaterials

CoNi alloy nanoparticles for cancer theranostics: synthesis, physical characterization, in vitro and in vivo studies Abstract Nanomaterials are attracting increasing interest in many biomedical fields, including the fight against cancer. In this context, we successfully synthesized CoNi alloy nanoparticles (NPs) by a simple polyol process. The magnetic characteristics of the products were measured by vibration sample magnometry, which revealed that the samples have soft ferromagnetic behavior. The microstructure and morphology were inspected by X-ray diffraction and scanning electron microscopy, respectively. Human cancer cells derived from the breast (MCF7) and oral cavity (C152) and normal cells derived from human umbilical vein endothelial cells (HUVECs) were treated with increasing concentrations of CoNi NPs, and their cytotoxic effect was measured via MTT and lactate dehydrogenase (LDH) leakage assays. We found that treatments by using 12.5 to 400 µg/mL of Co0.5Ni0.5, Co0.6Ni0.4, and Co0.4Ni0.6 NPs were associated with significant concentration-dependent toxicity toward such cell lines and profoundly enhanced LDH leakage following 48 h of exposure ( P &lt; 0.05 compared with untreated cells). Besides, a NP dose of 6.25 µg/mL did not affect the survival of HUVECs while leading to marked cell death in MCF7 and C152 cells. In vivo experiments in rats were done to investigate the biochemical and histopathological changes over three weeks, following intraperitoneal administration of Co0.5Ni0.5, Co0.6Ni0.4, and Co0.4Ni0.6 NPs (100 mg/kg). As compared with the controls, the exposure to NPs caused significant elevations in aspartate aminotransferase, alanine aminotransferase, blood urea nitrogen, serum creatinine, serum catalase activity, serum superoxide dismutase, and liver malondialdehyde levels. Also, rats treated with Co0.6Ni0.4 NPs showed more severe histopathological changes of the liver and kidney. Our findings represent an essential step toward developing theranostic nanoplatforms for selective cancer treatment. Lactate dehydrogenase ; In vivo ; Chemistry ; Toxicity ; Superoxide dismutase ; Cytotoxicity ; Apoptosis ; Pharmacology ; In vitro ; Biophysics ; Medicine ; Biochemistry ; Internal medicine ; Antioxidant ; Enzyme ; Biology Nanoparticle-Based Drug Delivery ; Advanced biosensing and bioanalysis techniques ; MicroRNA in disease regulation
Authors: Jonathan Quinson | Alexandra Dworzak | So̷ren Bredmose Simonsen | Luise Theil Kuhn | Kirsten M. Ø. Jensen | Alessandro Zana | Mehtap Oezaslan | Jacob J. K. Kirkensgaard | Matthias Arenz
Source: Applied Surface Science (article, 2021-02-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Surfactant-free synthesis of size controlled platinum nanoparticles: Insights from in situ studies The controlled synthesis of surfactant-free nanoparticles (NPs) remains a challenge. To develop improved and reproducible syntheses, a deeper understanding of the formation mechanism of surfactant-free NP is key. Pt NPs in particular are important catalysts for a wide range of applications. In situ X-ray absorption near edge structure (XANES) spectroscopy, in situ small angle X-ray scattering (SAXS) and transmission electron microscopy (TEM) are used to study the formation of surfactant-free Pt NPs in alkaline ethylene glycol. For the first time, different concentrations of H2PtCl6 (4 mM or 10 mM), different NaOH/Pt molar ratios between 0 and 20 and a wide temperature range from 30 to 140 °C are investigated. It is shown that the NaOH/Pt molar ratio influences the kinetics of the NP formation and is a key parameter to tune in order to achieve size control. At higher NaOH/Pt molar ratio the formation of Pt NPs is slower and smaller NPs are formed in a reproducible manner across various experimental conditions. This is related to the surface properties of the NPs. NPs with a diameter ca. 1 nm are easily obtained with a NaOH/Pt molar ratio of 10–20 and their formation takes place faster at higher temperatures. Pulmonary surfactant ; Small-angle X-ray scattering ; XANES ; Transmission electron microscopy ; Nanoparticle ; Ethylene glycol ; Chemical engineering ; Kinetics ; Materials science ; Molar ratio ; Chemistry ; Catalysis ; Nanotechnology ; Spectroscopy ; Scattering ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Quantum Dots Synthesis And Properties ; Catalytic Processes in Materials Science
Authors: Samar M. Mouneir | Ali elhagrasi | A. M. El-Shamy
Source: Egyptian Journal of Chemistry (review, 2021-11-07)
Field: Materials Science — Materials Chemistry

A Review on The Chemical Compositions of Natural Products and Their Role in Setting Current Trends and Future Goals Natural products chemistry has played a significant role in the advancement of physical and biological sciences and its interdisciplinary fields due to its unique applications and constructive contributions. The importance of biomedical research is also highlighted in the present evaluation of basic and core advancements in biomedical, health, nutrition, and other associated disciplines. In addition, there's a look at the accomplishments and current developments in the natural products chemistry area, along with the field's purpose and its economic and scientific implications. Consideration is given to how the chemical composition of natural goods may progress science in a wide range of disciplines. Controlling of metal dissolution and acid consumption, may effectively restrict the corrosion rate of an exposed metal when supplied at low concentrations. This prevents corrosion by decreasing oxidation and/or reduction. Corrosion inhibitors are used sparingly to prevent corrosion since they are harmful to the environment, especially aquatic creatures. It has been noted that chemically synthesized corrosion inhibitors suffer from several drawbacks, including toxicity during manufacture and application, as well as long synthesis techniques and expensive prices. To counteract the effects of corrosion, researchers have developed environmentally-friendly corrosion inhibitors based on natural substances. Current (fluid) ; Natural (archaeology) ; Engineering ethics ; Biochemical engineering ; Management science ; Engineering ; Geography Corrosion Behavior and Inhibition