jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Scott Middlemas | Zilong Hua | Vinay Chauhan | W. Tanner Yorgason | R. Schley | Amey Khanolkar | Marat Khafizov | David H. Hurley
Source: Journal of Nuclear Materials (article, 2019-10-12)
Field: Materials Science — Materials Chemistry

Determining local thermal transport in a composite uranium-nitride/silicide nuclear fuel using square-pulse transient thermoreflectance technique Thermal diffusivity ; Materials science ; Uranium ; Laser flash analysis ; Transient (computer programming) ; Thermal ; Silicide ; Composite number ; Nuclear fuel ; Thermal conductivity ; Analytical Chemistry (journal) ; Nuclear engineering ; Composite material ; Metallurgy ; Chemistry ; Thermodynamics ; Layer (electronics) Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Thermodynamic and Structural Properties of Metals and Alloys
Authors: Danny Schappel | Kurt A. Terrani | L.L. Snead | Brian D. Wirth
Source: Nuclear Engineering and Design (article, 2019-11-11)
Field: Materials Science — Materials Chemistry

Modeling radionuclide release of TRISO bearing fuel compacts during post-irradiation annealing tests Silicon carbide ; Materials science ; Nuclear engineering ; Annealing (glass) ; Irradiation ; Nuclear fission product ; Radiochemistry ; Fission products ; Radionuclide ; Fission ; Nuclear physics ; Forensic engineering ; Composite material ; Engineering ; Chemistry ; Physics ; Neutron Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Nuclear and radioactivity studies
Authors: Hanna Severina | Olha Olegivna Skupa | Andrei Khairulin | Н. І. Волощук | Victoriya Georgiyants
Source: Journal of Applied Pharmaceutical Science (article, 2019-02-01)
Field: Chemistry — Organic Chemistry

Synthesis and anticonvulsant activity of 6-methyl-2-thioxo-2, 3-dihydropyrimidin-4(1H)-one acetamides This research aimed at synthesizing new potential anticonvulsants in the series of 2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio-acetamides. An initial intermediate 6-methyl-2-thioxo-2,3-dihydro-pyrimidin-4(1)-one was obtained by the reaction of thiourea with an acetoacetic ester in the presence of sodium methoxide. The target 2-(4-methyl-6-oxo-1,6dihydropyrimidin-2-yl) thioacetamides were synthesized by alkylation of initial 6-methyl-2-thiopyrimidin-4-one with corresponding 2-chloroacetamides in Dimethylformamide (DMF) in the presence of potassium carbonate. The structure of compounds was confirmed by 1 H Nuclear magnetic resonance (NMR)-spectroscopy, LCMS, and elemental analysis. A screening of anticonvulsant activity of synthesized compounds was carried out using the pentylenetetrazole-and maximal electroshock-induced seizures models. In these studies, the highest anticonvulsant activity demonstrated a compound 5.5 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-(4-bromophenyl)-acetamide, which decreased the lethality, the number and the severity of seizures, and increased their latent period. For these compound parameters of D 50 , acute (LD 50 ) and neurotoxicity (TD 50 ), as well as therapeutic (TI) and protective (PI) indexes were determined. Logical structure analysis of anticonvulsant activity screening revealed some patterns of "structure-activity" relationship. Anticonvulsant ; Chemistry ; Pharmacology ; Medicine ; Epilepsy ; Psychiatry Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity ; Synthesis and Reactivity of Sulfur-Containing Compounds
Authors: Osamu Tsutsumi | Masakazu Tamaru | Hitoya Nakasato | Shingo Shimai | Supattra Panthai | Yuki Kuroda | Kenta Yamaguchi | K. Fujisawa | Kyohei Hisano
Source: Molecules (article, 2019-12-16)
Field: Materials Science — Materials Chemistry

Highly Efficient Aggregation-Induced Room-Temperature Phosphorescence with Extremely Large Stokes Shift Emitted from Trinuclear Gold(I) Complex Crystals Highly efficient (≈75% quantum yield), aggregation-induced phosphorescence is reported. The phosphorescence is emitted at room temperature and in the presence of air from crystals of trinuclear Au(I) complexes, accompanied by an extremely large Stokes shift of 2.2 × 10<sup>4</sup> cm<sup>-1</sup> (450 nm). The mechanism of the aggregation-induced room-temperature phosphorescence from the Au complex crystals was investigated in terms of the crystal packing structure and the primary structure of the molecules. It was found that two kinds of intermolecular interactions occurred in the crystals, and that these multiple dual-mode intermolecular interactions in the crystals play a crucial role in the in-air room-temperature phosphorescence of the trinuclear Au(I) complexes. Phosphorescence ; Intermolecular force ; Molecule ; Quantum yield ; Crystal (programming language) ; Chemistry ; Photochemistry ; Stokes shift ; Crystallography ; Materials science ; Luminescence ; Fluorescence ; Optoelectronics ; Optics ; Physics ; Organic chemistry Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Organic Light-Emitting Diodes Research
Authors: Liyuan Huang | Chen Ling
Source: ACS Omega (article, 2019-10-31)
Field: Materials Science — Materials Chemistry

Representing Multiword Chemical Terms through Phrase-Level Preprocessing and Word Embedding In recent years, data-driven methods and artificial intelligence have been widely used in chemoinformatic and material informatics domains, for which the success is critically determined by the availability of training data with good quality and large quantity. A potential approach to break this bottleneck is by leveraging the chemical literature such as papers and patents as alternative data resources to high throughput experiments and simulation. Compared to other domains where natural language processing techniques have established successes, the chemical literature contains a large portion of phrases of multiple words that create additional challenges for accurate identification and representation. Here, we introduce a chemistry domain suitable approach to identify multiword chemical terms and train word representations at the phrase level. Through a series of special-designed experiments, we demonstrate that our multiword identifying and representing method effectively and accurately identifies multiword chemical terms from 119, 166 chemical patents and is more robust and precise to preserve the semantic meaning of chemical phrases compared to the conventional approach, which represents constituent single words first and combine them afterward. Because the accurate representation of chemical terms is the first and essential step to provide learning features for downstream natural language processing tasks, our results pave the road to utilize the large volume of chemical literature in future data-driven studies. Computer science ; Natural language processing ; Phrase ; Artificial intelligence ; Preprocessor ; Identification (biology) ; Word embedding ; Word (group theory) ; Representation (politics) ; Bottleneck ; Domain (mathematical analysis) ; Lexicon ; Embedding ; Linguistics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Topic Modeling
Authors: Duong‐Nguyen Nguyen | Tien-Lam Pham | Viet-Cuong Nguyen | Hiori Kino | Takashi Miyake | Hieu‐Chi Dam
Source: Journal of Physics Materials (article, 2019-04-08)
Field: Materials Science — Materials Chemistry

Ensemble learning reveals dissimilarity between rare-earth transition-metal binary alloys with respect to the Curie temperature Abstract We propose a data-driven method to extract dissimilarity between materials, with respect to a given target physical property. The technique is based on an ensemble method with Kernel ridge regression as the predicting model; multiple random subset sampling of the materials is done to generate prediction models and the corresponding contributions of the reference training materials in detail. The distribution of the predicted values for each material can be approximated by a Gaussian mixture models. The reference training materials contributed to the prediction model that accurately predicts the physical property value of a specific material, are considered to be similar to that material, or vice versa. Evaluations using synthesized data demonstrate that the proposed method can effectively measure the dissimilarity between data instances. An application of the analysis method on the data of Curie temperature ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msub> <mml:mrow> <mml:mi>T</mml:mi> </mml:mrow> <mml:mrow> <mml:mi mathvariant="normal">C</mml:mi> </mml:mrow> </mml:msub> </mml:math> ) of binary 3 d transition metal- 4 f rare-earth binary alloys also reveals meaningful results on the relations between the materials. The proposed method can be considered as a potential tool for obtaining a deeper understanding of the structure of data, with respect to a target property, in particular. Rare earth ; Curie temperature ; Condensed matter physics ; Curie ; Materials science ; Binary number ; Marie curie ; Physics ; Ferromagnetism ; Metallurgy ; Mathematics Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques ; Nuclear Physics and Applications
Authors: Pejman Honarmandi | Luke Johnson | Raymundo Arróyave
Source: Computational Materials Science (article, 2019-10-21)
Field: Materials Science — Materials Chemistry

Bayesian probabilistic prediction of precipitation behavior in Ni-Ti shape memory alloys Calibration ; Kriging ; Experimental data ; Precipitation ; Markov chain Monte Carlo ; Probabilistic logic ; Monte Carlo method ; Bayesian probability ; Design of experiments ; Computer science ; Materials science ; Statistical physics ; Statistics ; Mathematics ; Artificial intelligence ; Machine learning ; Physics Shape Memory Alloy Transformations ; Topology Optimization in Engineering ; Probabilistic and Robust Engineering Design
Authors: Armel Pitelet | Nikolai Schmitt | Dimitrios Loukrezis | Claire Scheid | Herbert De Gersem | Cristian Ciracì | Emmanuel Centeno | A. Moreau
Source: Journal of the Optical Society of America B (article, 2019-10-08)
Field: Materials Science — Surfaces, Coatings and Films

Influence of spatial dispersion on surface plasmons, nanoparticles, and grating couplers Recent experiments have shown that spatial dispersion may have a conspicuous impact on the response of plasmonic structures. This suggests that in some cases, the Drude model should be replaced by more advanced descriptions that take spatial dispersion into account, such as the hydrodynamic model. Here, we show that nonlocality in the metallic response affects surface plasmons propagating at the interface between a metal and a dielectric with high permittivity. As a direct consequence, any nanoparticle with a radius larger than 20 nm can be expected to be sensitive to spatial dispersion, whatever its size. The same behavior is expected for a simple metallic grating allowing the excitation of surface plasmons, just as in Wood’s famous experiment. Finally, we carefully set up a procedure to measure the signature of spatial dispersion precisely, leading the way for future experiments. Importantly, our work suggests that for any plasmonic structure in a high-permittivity dielectric, nonlocality should be taken into account. Surface plasmon ; Dispersion (optics) ; Materials science ; Grating ; Spatial dispersion ; Optics ; Nanoparticle ; Surface (topology) ; Plasmon ; Optoelectronics ; Nanotechnology ; Physics ; Geometry Optical Coatings and Gratings ; Near-Field Optical Microscopy ; Plasmonic and Surface Plasmon Research
Authors: Simon A. Young | Andrew P. Desbois | Peter J. Coote | Terry Smith
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2019-03-29)
Field: Chemistry — Spectroscopy

Characterisation of <i>Staphylococcus aureus</i> lipids by nanoelectrospray ionisation tandem mass spectrometry (nESI-MS/MS) Abstract Staphylococcus aureus is a major opportunistic pathogen that is exposed to antimicrobial innate immune effectors and antibiotics that can disrupt its cell membrane. An understanding of S. aureus lipid composition and its role in defending the cell against membrane-disrupting agents is of fundamental importance. Common methods for characterising lipid profiles suffer shortcomings such as low sensitivity of detection and inferior resolution of the positional assignments of fatty acid chains in lipids. This present study developed a rapid and sensitive nano-electrospray ionisation tandem mass spectrometry (nESI-MS/MS) method to characterise the lipid composition of three commonly studied S. aureus isolates: Newman, Mu50 and BB270. Confirming previous studies, nESI-MS/MS revealed that phosphatidylglycerols were most abundant in S. aureus membranes, while diglucosyldiacylglycerols and lysyl-phosphatidylglycerols were also detected. Positional assignments for individual fatty acid chains within these lipids were also determined. Concomitantly, gas chromatography mass spectrometry of the fatty acids validated the molecular characterization and showed the principal species present in each strain were predominately anteiso- and iso-branched chain fatty acids. Though the fatty acid and lipid profiles were similar between the S. aureus strains, this method was sufficiently sensitive to distinguish minor differences in lipid composition. In conclusion, this nESI-MS/MS methodology can characterise the role of lipids in antimicrobial resistance, and may even be applied to the rapid diagnosis of drug-resistant strains in the clinic. Tandem mass spectrometry ; Staphylococcus aureus ; Chemistry ; Fatty acid ; Mass spectrometry ; Antimicrobial ; Electrospray ionization ; Lipidomics ; Biochemistry ; Chromatography ; Bacteria ; Biology Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Antimicrobial Resistance in Staphylococcus
Authors: Emőke Sikora | Adrienn Kiss | Zsuzsa H. Göndör | Péter Pekker | Ferenc Kristály | Milán Szöri | Anita Rágyanszki | Béla Viskolcz | Béla Fiser | László Vanyorek
Source: Reaction Kinetics Mechanisms and Catalysis (article, 2019-12-14)
Field: Materials Science — Materials Chemistry

Fine-tuning the catalytic activity by applying nitrogen-doped carbon nanotubes as catalyst supports for the hydrogenation of olefins Abstract Nitrogen-free multi-wall carbon nanotubes (MWCNTs) and N-doped bamboo-like carbon nanotubes (BCNTs) were synthesized by using catalytic vapor deposition (CVD) and used as catalyst support materials. Pd, Rh, Ru, and Ir have been deposited onto the nanotubes to achieve metal/nanotube catalysts. The catalytic activity of the samples was fine-tuned by changing the type of support. BCNT supported Pd and Rh (Pd/BCNT, Rh/MWCNT) catalysts were found to be the most active for liquid phase hydrogenation of octadecene amongst these samples. The initial olefin hydrogenation rate of the Pd/BCNT sample was slightly higher than the corresponding MWCNT-supported catalyst. Based on the hydrogenation reaction, the performance of these catalyst had been ranked as follows: Pd/BCNT ≈ Rh/MWCNT &gt; Pd/MWCNT &gt; Rh/BCNT &gt; &gt; Ir/MWCNT &gt; Ru/BCNT &gt; Ir/BCNT &gt; Ru/MWCNT. The structural properties of chemisorbed Pd on MWCNT and N- BCNT were also characterized by means of computational chemical methods in order to shed some light on the nature of metal binding properties of N-doped and undoped surfaces. The calculations shown preference towards the edges of the surfaces which is in good agreement with the experimental findings. Catalysis ; Carbon nanotube ; Materials science ; Olefin fiber ; Chemical engineering ; Metal ; Nanotube ; Nanotechnology ; Inorganic chemistry ; Chemistry ; Organic chemistry Carbon Nanotubes in Composites ; Graphene research and applications ; Thermal properties of materials
Authors: М. А. Gorbunova | D.M. Shukhardin | V. A. Lesnichaya | Э. Р. Бадамшина | Denis V. Anokhin
Source: Key engineering materials (article, 2019-08-01)
Field: Materials Science — Polymers and Plastics

New Polyurethane Urea Thermoplastic Elastomers with Controlled Mechanical and Thermal Properties for Medical Applications The method of synthesis of new polyurethane urea thermoplastic elastomers with controlled physical network density by varying the crystallization rate of the soft block and the structure of the interphase has been developed. Fine-tuning of morphology and mechanical properties allows to desighn adaptive materials with shape memory. By combination of calorimetric and X-ray diffraction methods, the influence of chemical nature of diaisocyanates and the ratio of two types of crystallizable blocks, polybutylene glycol adipate diol (PBA) and poly-ε-caprolactone diol (PCL), on the structure and termal behavior of the thermoplastic elastomers has been studied. Materials science ; Thermoplastic elastomer ; Elastomer ; Thermoplastic polyurethane ; Adipate ; Composite material ; Crystallization ; Crystallinity ; Diol ; Thermoplastic ; Polyurethane ; Chemical engineering ; Polymer ; Polymer chemistry ; Copolymer Polymer composites and self-healing ; Carbon dioxide utilization in catalysis ; Synthesis and properties of polymers
Authors: Yan Li | Haoze Chen | Chuanyong Jing
Source: The Journal of Physical Chemistry Letters (article, 2019-02-12)
Field: Materials Science — Materials Chemistry

TiO<sub>2</sub> Facets Shaped by Concentration-Dependent Surface Diffusion of Dopamine Facet engineering highlights the fundamental understanding of kinetic growth of facets with capping agents. Here, we provide a roadmap for modulating TiO<sub>2</sub> facets using dopamine as a capping agent inspired by density functional theory calculations and molecular dynamics simulations. Our calculations revealed that the surface diffusion of dopamine and their facet-specific affinity direct the kinetic growth of TiO<sub>2</sub>{100} and {101} facets into a nonequilibrium crystal shape. Our TiO<sub>2</sub> synthesis agreed well with the theoretical predictions, suggesting that the concentration-dependent diffusion is central in accurately tuning a desirable ratio of mixed facets. Our findings shed new light on the diffusion-limited kinetically controlled facet growth mechanism, and this fine-tuning of mixed facets on a single crystal provides a general approach to design and fabricate facets on metal oxides. Facet (psychology) ; Diffusion ; Surface diffusion ; Chemical physics ; Materials science ; Kinetic energy ; Surface (topology) ; Crystal (programming language) ; Density functional theory ; Nanotechnology ; Crystal growth ; Chemistry ; Crystallography ; Computational chemistry ; Physical chemistry ; Thermodynamics ; Physics ; Computer science ; Psychology ; Mathematics ; Geometry Quantum Dots Synthesis And Properties ; Electronic and Structural Properties of Oxides ; Nanomaterials for catalytic reactions
Authors: Yanyan Zhang | Yin Wei | Min Shi
Source: Organic Letters (article, 2019-09-13)
Field: Chemistry — Organic Chemistry

Gold(I)-Catalyzed and Ligand-Controlled Regioselective Cascade Cycloisomerizations of Bis(indolyl)-1,3-diynes and a Mechanistic Explanation A regioselective synthetic method for the preparation of indole-fused seven-membered rings and bis(indole) connected to five-membered heterocyclic units from gold(I)-catalyzed cascade cycloisomerization of bis(indolyl)-1,3-diynes is described. This divergence in product selectivity was induced by introducing another alkynyl moiety to change the electron density at the internal alkyne and fine-tuning the steric nature of the phosphine ligand in the Au(I) catalyst. Mechanistic studies including DFT calculations uncovered the ligand-controlled manner. Chemistry ; Regioselectivity ; Cycloisomerization ; Indole test ; Steric effects ; Moiety ; Ligand (biochemistry) ; Alkyne ; Catalysis ; Cascade ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Receptor Catalytic Alkyne Reactions ; Catalytic C–H Functionalization Methods ; Synthetic Organic Chemistry Methods
Authors: Ismail Can Oğuz | Hazar Guesmi | Dominique Bazin | Frederik Tielens
Source: The Journal of Physical Chemistry C (article, 2019-07-16)
Field: Materials Science — Materials Chemistry

Predicting the Activity of Nano-Transition-Metal DeNox Catalysts With the aim of rationalizing the reactivity of transition-metal (TM) clusters, the model reaction of NO dissociation on TM13 clusters was investigated on a set of seven TMs. The adsorption energy and the activation energy for NO dissociation were calculated for each TM and discussed within the findings of Boudart in his article “model catalysts: reductionism for understanding”. In this work, we focused on selected TM cluster calculations instead of surface science slab-type calculations, which have been performed for some TMs and focus on the electronic structure to investigate and rationalize the TM reactivity. Besides the electronic and spin properties of the TM, we discuss the reactivity trends using also qualitatively the chemical hardness and softness. We conclude that the combination of these reactivity parameters will be necessary to fine-tune TM clusters’ reactivity with the scope of multimetallic TM clusters. Nano- ; Catalysis ; Transition metal ; Materials science ; Nanotechnology ; Environmental science ; Chemical engineering ; Chemistry ; Engineering ; Composite material ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: J. Madeira do O | Ruggero Foralosso | Gökhan Yilmaz | Francesca Mastrotto | P. J. King | Rachael Xerri | Yinfeng He | Christopher F. van der Walle | Francisco Fernández‐Trillo | Charles A. Laughton | Ioanna Danai Styliari | Snow Stolnik | Giuseppe Mantovani
Source: Nanoscale (article, 2019-01-01)
Field: Chemistry — Organic Chemistry

Poly(triazolyl methacrylate) glycopolymers as potential targeted unimolecular nanocarriers Synthetic glycopolymers are increasingly investigated as multivalent ligands for a range of biological and biomedical applications. This study indicates that glycopolymers with a fine-tuned balance between hydrophilic sugar pendant units and relatively hydrophobic polymer backbones can act as single-chain targeted nanocarriers for low molecular weight hydrophobic molecules. Non-covalent complexes formed from poly(triazolyl methacrylate) glycopolymers and low molecular weight hydrophobic guest molecules were characterised through a range of analytical techniques - DLS, SLS, TDA, fluorescence spectroscopy, surface tension analysis - and molecular dynamics (MD) modelling simulations provided further information on the macromolecular characteristics of these single chain complexes. Finally, we show that these nanocarriers can be utilised to deliver a hydrophobic guest molecule, Nile red, to both soluble and surface-immobilised concanavalin A (Con A) and peanut agglutinin (PNA) model lectins with high specificity, showing the potential of non-covalent complexation with specific glycopolymers in targeted guest-molecule delivery. Nanocarriers ; Methacrylate ; Materials science ; Polymer science ; Nanotechnology ; Polymer chemistry ; Polymer ; Drug delivery ; Copolymer ; Composite material Advanced Polymer Synthesis and Characterization ; Dendrimers and Hyperbranched Polymers ; Nanoparticle-Based Drug Delivery