jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Aditya Bhan | W. Nicholas Delgass
Source: Journal of Catalysis (article, 2021-12-20)
Field: Materials Science — Materials Chemistry

Best practices in catalysis: A perspective Chemistry ; Context (archaeology) ; Nanotechnology ; Characterization (materials science) ; CLARITY ; Heterogeneous catalysis ; Biochemical engineering ; Best practice ; Relevance (law) ; Management science ; Catalysis ; Organic chemistry ; Political science ; Engineering ; Materials science Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Peter J. Wellmann
Source: Discover Materials (review, 2021-06-07)
Field: Materials Science — Materials Chemistry

The search for new materials and the role of novel processing routes Throughout human history, most further developments or new achievements were accompanied by new materials or new processes that enabled the technologic progress. With concrete devices and applications in mind, synthesis and subsequent treatment of materials naturally went along with the progress. The aim of the underlying article is to spot the role of optimization, of discovery, of trial-and-error approaches, of fundamentals and curiosity driven design and development. In a consecutive examination, five missions addressing the challenges facing our world (identified by the European Council) will be cross linked with seven topical areas from materials science defined by the European Materials Research Society. The scope of this examination is to identify approaches and methods to further develop and innovate materials which form the basis of the anticipated solutions. Scope (computer science) ; Curiosity ; Engineering ethics ; Management science ; Nanotechnology ; Computer science ; Data science ; Engineering ; Psychology ; Materials science ; Neuroscience Machine Learning in Materials Science ; Advanced Materials Characterization Techniques ; Titanium Alloys Microstructure and Properties
Authors: Evan R. Antoniuk | Peter Schindler | W. Andreas Schroeder | Bruce Dunham | P. Pianetta | T. Vecchione | Evan J. Reed
Source: Advanced Materials (article, 2021-09-12)
Field: Materials Science — Surfaces, Coatings and Films

Novel Ultrabright and Air‐Stable Photocathodes Discovered from Machine Learning and Density Functional Theory Driven Screening The high brightness, low emittance electron beams achieved in modern X-ray free-electron lasers (XFELs) have enabled powerful X-ray imaging tools, allowing molecular systems to be imaged at picosecond time scales and sub-nanometer length scales. One of the most promising directions for increasing the brightness of XFELs is through the development of novel photocathode materials. Whereas past efforts aimed at discovering photocathode materials have typically employed trial-and-error-based iterative approaches, this work represents the first data-driven screening for high brightness photocathode materials. Through screening over 74 000 semiconducting materials, a vast photocathode dataset is generated, resulting in statistically meaningful insights into the nature of high brightness photocathode materials. This screening results in a diverse list of photocathode materials that exhibit intrinsic emittances that are up to 4x lower than currently used photocathodes. In a second effort, multiobjective screening is employed to identify the family of M<sub>2</sub> O (M = Na, K, Rb) that exhibits photoemission properties that are comparable to the current state-of-the-art photocathode materials, but with superior air stability. This family represents perhaps the first intrinsically bright, visible light photocathode materials that are resistant to reactions with oxygen, allowing for their transport and storage in dry air environments. Photocathode ; Brightness ; Materials science ; Thermal emittance ; Optoelectronics ; Optics ; Electron ; Nanotechnology ; Beam (structure) ; Physics Electron and X-Ray Spectroscopy Techniques ; X-ray Spectroscopy and Fluorescence Analysis ; Machine Learning in Materials Science
Authors: Kai Yang | Yushu Hu | Li Zhou | N. M. Anoop Krishnan | Morten M. Smedskjær | Christian G. Hoover | John C. Mauro | Gaurav Sant | Mathieu Bauchy
Source: Journal of the American Ceramic Society (article, 2021-03-16)
Field: Materials Science — Ceramics and Composites

Analytical model of the network topology and rigidity of calcium aluminosilicate glasses Abstract Topological constraint theory (TCT) has enabled the prediction of various properties of oxide glasses as a function of their composition and structure. However, the robust application of TCT relies on accurate knowledge of the network structure and topology. Here, based on classical molecular dynamics simulations, we derive a fully analytical model describing the topology of the calcium aluminosilicate [(CaO) x (Al 2 O 3 ) y (SiO 2 ) 1− x − y , CAS] ternary system. This model yields the state of rigidity (flexible, isostatic, or stressed‐rigid) of CAS systems as a function of composition and temperature. These results reveal the existence of correlations between network topology and glass‐forming ability. This study suggests that glass‐forming ability is encoded in the network topology of the liquid state rather than that of the glassy state. Aluminosilicate ; Calcium aluminosilicate ; Rigidity (electromagnetism) ; Materials science ; Mineralogy ; Calcium ; Topology (electrical circuits) ; Composite material ; Geology ; Chemistry ; Mathematics ; Metallurgy ; Combinatorics Glass properties and applications ; Phase-change materials and chalcogenides ; Photonic Crystals and Applications
Authors: Omar Abou El Kheir | Marco Bernasconi
Source: Nanomaterials (article, 2021-09-13)
Field: Materials Science — Materials Chemistry

High-Throughput Calculations on the Decomposition Reactions of Off-Stoichiometry GeSbTe Alloys for Embedded Memories Chalcogenide GeSbTe (GST) alloys are exploited as phase change materials in a variety of applications ranging from electronic non-volatile memories to neuromorphic and photonic devices. In most applications, the prototypical Ge2Sb2Te5 compound along the GeTe-Sb2Te3 pseudobinary line is used. Ge-rich GST alloys, off the pseudobinary tie-line with a crystallization temperature higher than that of Ge2Sb2Te5, are currently explored for embedded phase-change memories of interest for automotive applications. During crystallization, Ge-rich GST alloys undergo a phase separation into pure Ge and less Ge-rich alloys. The detailed mechanisms underlying this transformation are, however, largely unknown. In this work, we performed high-throughput calculations based on Density Functional Theory (DFT) to uncover the most favorable decomposition pathways of Ge-rich GST alloys. The knowledge of the DFT formation energy of all GST alloys in the central part of the Ge-Sb-Te ternary phase diagram allowed us to identify the cubic crystalline phases that are more likely to form during the crystallization of a generic GST alloy. This scheme is exemplified by drawing a decomposition map for alloys on the Ge-Ge1Sb2Te4 tie-line. A map of decomposition propensity is also constructed, which suggests a possible strategy to minimize phase separation by still keeping a high crystallization temperature. Chalcogenide ; Materials science ; Crystallization ; Ternary operation ; Spinodal decomposition ; Phase (matter) ; Alloy ; Density functional theory ; Phase diagram ; Optoelectronics ; Chemical engineering ; Computational chemistry ; Computer science ; Metallurgy ; Chemistry Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Solid-state spectroscopy and crystallography
Authors: Avishek Das | David T. Limmer
Source: The Journal of Chemical Physics (article, 2021-01-06)
Field: Materials Science — Materials Chemistry

Variational design principles for nonequilibrium colloidal assembly Using large deviation theory and principles of stochastic optimal control, we show that rare molecular dynamics trajectories conditioned on assembling a specific target structure encode a set of interactions and external forces that lead to enhanced stability of that structure. Such a relationship can be formulated into a variational principle, for which we have developed an associated optimization algorithm and have used it to determine optimal forces for targeted self-assembly within nonequilibrium steady-states. We illustrate this perspective on inverse design in a model of colloidal cluster assembly within linear shear flow. We find that colloidal clusters can be assembled with high yield using specific short-range interactions of tunable complexity. Shear decreases the yields of rigid clusters, while small values of shear increase the yields of nonrigid clusters. The enhancement or suppression of the yield due to shear is rationalized with a generalized linear response theory. By studying 21 unique clusters made of six, seven, or eight particles, we uncover basic design principles for targeted assembly out of equilibrium. Non-equilibrium thermodynamics ; Colloid ; Inverse ; Design elements and principles ; Cluster (spacecraft) ; Yield (engineering) ; Shear (geology) ; Stability (learning theory) Pickering emulsions and particle stabilization ; Micro and Nano Robotics ; Material Dynamics and Properties
Authors: Omar Adnan Abbas | A. H. Lewis | Nikolaos Aspiotis | Chung‐Che Huang | Ioannis Zeimpekis | Daniel W. Hewak | Pier J. A. Sazio | S. Mailis
Source: Scientific Reports (article, 2021-03-04)
Field: Materials Science — Materials Chemistry

Laser printed two-dimensional transition metal dichalcogenides Laser processing is a highly versatile technique for the post-synthesis treatment and modification of transition metal dichalcogenides (TMDCs). However, to date, TMDCs synthesis typically relies on large area CVD growth and lithographic post-processing for nanodevice fabrication, thus relying heavily on complex, capital intensive, vacuum-based processing environments and fabrication tools. This inflexibility necessarily restricts the development of facile, fast, very low-cost synthesis protocols. Here we show that direct, spatially selective synthesis of 2D-TMDCs devices that exhibit excellent electrical, Raman and photoluminescence properties can be realized using laser printing under ambient conditions with minimal lithographic or thermal overheads. Our simple, elegant process can be scaled via conventional laser printing approaches including spatial light modulation and digital light engines to enable mass production protocols such as roll-to-roll processing. Nanodevice ; Materials science ; Lithography ; Fabrication ; Laser ; Optoelectronics ; Nanotechnology ; Transition metal ; Raman spectroscopy ; Computer science ; Optics ; Chemistry 2D Materials and Applications ; Perovskite Materials and Applications ; Nanoplatforms for cancer theranostics
Authors: Hyeon-Kyu Park | Jae-Hyeok Lee | Je-Hyun Lee | Sang‐Koog Kim
Source: Scientific Reports (article, 2021-02-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optimizing machine learning models for granular NdFeB magnets by very fast simulated annealing The macroscopic properties of permanent magnets and the resultant performance required for real implementations are determined by the magnets' microscopic features. However, earlier micromagnetic simulations and experimental studies required relatively a lot of work to gain any complete and comprehensive understanding of the relationships between magnets' macroscopic properties and their microstructures. Here, by means of supervised learning, we predict reliable values of coercivity (μ<sub>0</sub>H<sub>c</sub>) and maximum magnetic energy product (BH<sub>max</sub>) of granular NdFeB magnets according to their microstructural attributes (e.g. inter-grain decoupling, average grain size, and misalignment of easy axes) based on numerical datasets obtained from micromagnetic simulations. We conducted several tests of a variety of supervised machine learning (ML) models including kernel ridge regression (KRR), support vector regression (SVR), and artificial neural network (ANN) regression. The hyper-parameters of these models were optimized by a very fast simulated annealing (VFSA) algorithm with an adaptive cooling schedule. In our datasets of randomly generated 1,000 polycrystalline NdFeB cuboids with different microstructural attributes, all of the models yielded similar results in predicting both μ<sub>0</sub>H<sub>c</sub> and BH<sub>max</sub>. Furthermore, some outliers, which deteriorated the normality of residuals in the prediction of BH<sub>max</sub>, were detected and further analyzed. Based on all of our results, we can conclude that our ML approach combined with micromagnetic simulations provides a robust framework for optimal design of microstructures for high-performance NdFeB magnets. Neodymium magnet ; Magnet ; Materials science ; Support vector machine ; Computer science ; Simulated annealing ; Artificial intelligence ; Algorithm ; Machine learning ; Microstructure ; Mechanical engineering ; Composite material Magnetic Properties of Alloys ; Magnetic Properties and Applications ; Magnetic properties of thin films
Authors: Dagmara Baraniak | Jerzy Boryski
Source: Biomedicines (review, 2021-05-31)
Field: Chemistry — Organic Chemistry

Triazole-Modified Nucleic Acids for the Application in Bioorganic and Medicinal Chemistry This review covers studies which exploit triazole-modified nucleic acids in the range of chemistry and biology to medicine. The 1,2,3-triazole unit, which is obtained via click chemistry approach, shows valuable and unique properties. For example, it does not occur in nature, constitutes an additional pharmacophore with attractive properties being resistant to hydrolysis and other reactions at physiological pH, exhibits biological activity (i.e., antibacterial, antitumor, and antiviral), and can be considered as a rigid mimetic of amide linkage. Herein, it is presented a whole area of useful artificial compounds, from the clickable monomers and dimers to modified oligonucleotides, in the field of nucleic acids sciences. Such modifications of internucleotide linkages are designed to increase the hybridization binding affinity toward native DNA or RNA, to enhance resistance to nucleases, and to improve ability to penetrate cell membranes. The insertion of an artificial backbone is used for understanding effects of chemically modified oligonucleotides, and their potential usefulness in therapeutic applications. We describe the state-of-the-art knowledge on their implications for synthetic genes and other large modified DNA and RNA constructs including non-coding RNAs. Nucleic acid ; Oligonucleotide ; Click chemistry ; Bioorganic chemistry ; Combinatorial chemistry ; Pharmacophore ; DNA ; RNA ; Chemistry ; Triazole ; Nucleic acid structure ; Biochemistry ; Organic chemistry ; Gene ; Enzyme Click Chemistry and Applications ; Advanced biosensing and bioanalysis techniques ; Bacteriophages and microbial interactions
Authors: Rahul Sharma | Deepti Sharma | Linda D. Hazlett | Nikhlesh K. Singh
Source: Nanomaterials (review, 2021-07-22)
Field: Materials Science — Materials Chemistry

Nano-Biomaterials for Retinal Regeneration Nanoscience and nanotechnology have revolutionized key areas of environmental sciences, including biological and physical sciences. Nanoscience is useful in interconnecting these sciences to find new hybrid avenues targeted at improving daily life. Pharmaceuticals, regenerative medicine, and stem cell research are among the prominent segments of biological sciences that will be improved by nanostructure innovations. The present review was written to present a comprehensive insight into various emerging nanomaterials, such as nanoparticles, nanowires, hybrid nanostructures, and nanoscaffolds, that have been useful in mice for ocular tissue engineering and regeneration. Furthermore, the current status, future perspectives, and challenges of nanotechnology in tracking cells or nanostructures in the eye and their use in modified regenerative ophthalmology mechanisms have also been proposed and discussed in detail. In the present review, various research findings on the use of nano-biomaterials in retinal regeneration and retinal remediation are presented, and these findings might be useful for future clinical applications. Nanotechnology ; Regeneration (biology) ; Regenerative medicine ; Materials science ; Stem cell ; Biology ; Cell biology Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Nanoplatforms for cancer theranostics
Authors: Ramakant Rana | R. S. Walia | Qasim Murtaza
Source: Coatings (article, 2021-06-24)
Field: Materials Science — Materials Chemistry

Characterization and Parametric Optimization of Performance Parameters of DLC-Coated Tungsten Carbide (WC) Tool Using TOPSIS In this work, we have deposited the diamond-like carbon (DLC) coating on the tungsten carbide (WC) tool insert using the thermal chemical vapor deposition (CVD) method. For the growth of DLC coating, sugarcane bagasse was used as a carbon precursor. Raman spectroscopy, a field emission scanning electron microscope (FESEM), and X-ray diffraction (XRD) were used to confirm the presence of DLC coating on the tungsten carbide tool inserts. The hardness tests were also performed for inspecting the microhardness induced by the self-developed DLC coating on the tungsten carbide (WC) tool insert. To determine the optimum process parameters for the turning operation on an aluminum (6061) workpiece using a self-developed DLC-coated tungsten carbide (WC) tool insert, we have applied the technique for order preference by similarity to ideal solution (TOPSIS) methods. The process parameters considered for the optimization were feed rate, cutting speed, and depth of cut. Whereas chosen response variables were flank wear, temperature in the cutting zone, and surface roughness. TOPSIS is utilized to analyze the effects of selected input parameters on the selected output parameters. This study in this paper revealed that it was advantageous to develop the DLC coating on the tungsten carbide tool inserts for the machining applications. The results also revealed that a 0.635 mm depth of cut, feed rate of 0.2 mm/rev, and cutting speed of 480 m/min were the optimum combination of process parameters. Materials science ; Tungsten carbide ; Coating ; Carbide ; Tungsten ; Indentation hardness ; Surface roughness ; Machining ; Metallurgy ; Composite material ; Microstructure Diamond and Carbon-based Materials Research ; Metal and Thin Film Mechanics ; Advanced materials and composites
Authors: Mufarreh Asmari | Xiaoyu Wang | Natalia Casado | Marjan Piponski | С. І. Коваленко | Liliya Logoyda | Rasha S. Hanafi | Sami El Deeb
Source: Molecules (review, 2021-08-29)
Field: Chemistry — Spectroscopy

Chiral Monolithic Silica-Based HPLC Columns for Enantiomeric Separation and Determination: Functionalization of Chiral Selector and Recognition of Selector-Selectand Interaction This review draws attention to the use of chiral monolithic silica HPLC columns for the enantiomeric separation and determination of chiral compounds. Properties and advantages of monolithic silica HPLC columns are also highlighted in comparison to conventional particle-packed, fused-core, and sub-2-µm HPLC columns. Nano-LC capillary monolithic silica columns as well as polymeric-based and hybrid-based monolithic columns are also demonstrated to show good enantioresolution abilities. Methods for introducing the chiral selector into the monolithic silica column in the form of mobile phase additive, by encapsulation and surface coating, or by covalent functionalization are described. The application of molecular modeling methods to elucidate the selector-selectand interaction is discussed. An application for enantiomeric impurity determination is also considered. Enantiomer ; Surface modification ; High-performance liquid chromatography ; Chromatography ; Impurity ; Chemistry ; Coating ; Monolithic HPLC column ; Chiral column chromatography ; Covalent bond ; Materials science ; Organic chemistry Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications ; Mass Spectrometry Techniques and Applications
Authors: A. Metz | J. Wollenhaupt | Steffen Glöckner | Niki Messini | Simon Huber | T. Barthel | Ahmed Merabet | Hans‐Dieter Gerber | A. Heine | G. Klebe | M.S. Weiss
Source: Acta Crystallographica Section D Structural Biology (article, 2021-08-23)
Field: Materials Science — Materials Chemistry

Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking In recent years, crystallographic fragment screening has matured into an almost routine experiment at several modern synchrotron sites. The hits of the screening experiment, i.e. small molecules or fragments binding to the target protein, are revealed along with their 3D structural information. Therefore, they can serve as useful starting points for further structure-based hit-to-lead development. However, the progression of fragment hits to tool compounds or even leads is often hampered by a lack of chemical feasibility. As an attractive alternative, compound analogs that embed the fragment hit structurally may be obtained from commercial catalogs. Here, a workflow is reported based on filtering and assessing such potential follow-up compounds by template docking. This means that the crystallographic binding pose was integrated into the docking calculations as a central starting parameter. Subsequently, the candidates are scored on their interactions within the binding pocket. In an initial proof-of-concept study using five starting fragments known to bind to the aspartic protease endothiapepsin, 28 follow-up compounds were selected using the designed workflow and their binding was assessed by crystallography. Ten of these compounds bound to the active site and five of them showed significantly increased affinity in isothermal titration calorimetry of up to single-digit micromolar affinity. Taken together, this strategy is capable of efficiently evolving the initial fragment hits without major synthesis efforts and with full control by X-ray crystallography. Isothermal titration calorimetry ; Fragment (logic) ; Docking (animal) ; Chemistry ; Crystallography ; Computational biology ; Small molecule ; Workflow ; Binding site ; Combinatorial chemistry ; Stereochemistry ; Computer science ; Biochemistry ; Biology ; Database ; Algorithm Enzyme Structure and Function ; Biochemical and Molecular Research ; Protein Structure and Dynamics
Authors: Stefania Castelletto | Alberto Boretti
Source: Advanced Photonics (review, 2021-09-13)
Field: Materials Science — Materials Chemistry

Color centers in wide-bandgap semiconductors for subdiffraction imaging: a review Solid-state atomic-sized color centers in wide-bandgap semiconductors, such as diamond, silicon carbide, and hexagonal boron nitride, are important platforms for quantum technologies, specifically for single-photon sources and quantum sensing. One of the emerging applications of these quantum emitters is subdiffraction imaging. This capability is provided by the specific photophysical properties of color centers, such as high dipole moments, photostability, and a variety of spectral ranges of the emitters with associated optical and microwave control of their quantum states. We review applications of color centers in traditional super-resolution microscopy and quantum imaging methods, and compare relative performance. The current state and perspectives of their applications in biomedical, chemistry, and material science imaging are outlined. Diamond ; Semiconductor ; Materials science ; Wide-bandgap semiconductor ; Band gap ; Optoelectronics ; Silicon carbide ; Quantum dot ; Quantum technology ; Quantum ; Nanotechnology ; Physics Diamond and Carbon-based Materials Research ; Silicon Nanostructures and Photoluminescence ; Nonlinear Optical Materials Studies