jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lijie Ai | Zhongpeng Wang | Chenchen Cui | Wei Liu | Liguo Wang
Source: Materials (article, 2018-04-24)
Field: Materials Science — Materials Chemistry

Catalytic Oxidation of Soot on a Novel Active Ca-Co Dually-Doped Lanthanum Tin Pyrochlore Oxide A novel active Ca-Co dually-doping pyrochlore oxide La<sub>2&minus;x</sub>Ca<sub>x</sub>Sn<sub>2&minus;y</sub>Co<sub>y</sub>O₇ catalyst was synthesized by the sol-gel method for catalytic oxidation of soot particulates. The microstructure, atomic valence, reduction, and adsorption performance were investigated by X-ray powder diffraction (XRD), scanning electron microscope (SEM), Fourier-transform infrared spectroscopy (FT-IR), X-ray photoelectron spectroscopy (XPS), H₂-TPR (temperature-programmed reduction), and in situ diffuse reflection infrared Fourier transformed (DRIFTS) techniques. Temperature programmed oxidation (TPO) tests were performed with the mixture of soot-catalyst under tight contact conditions to evaluate the catalytic activity for soot combustion. Synergetic effect between Ca and Co improved the structure and redox properties of the solids, increased the surface oxygen vacancies, and provided a suitable electropositivity for oxide, directly resulting in the decreased ignition temperature for catalyzed soot oxidation as low as 317 &deg;C. The presence of NO in O₂ further promoted soot oxidation over the catalysts with the ignition temperature decreased to about 300 &deg;C. The DRIFTS results reveal that decomposition of less stable surface nitrites may account for NO₂ formation in the ignition period of soot combustion, which thus participate in the auxiliary combustion process. Soot ; Catalysis ; Materials science ; X-ray photoelectron spectroscopy ; Inorganic chemistry ; Scanning electron microscope ; Oxide ; Lanthanum ; Temperature-programmed reduction ; Fourier transform infrared spectroscopy ; Tin oxide ; Pyrochlore ; Combustion ; Chemical engineering ; Chemistry ; Phase (matter) ; Organic chemistry ; Metallurgy Catalytic Processes in Materials Science ; Nuclear materials and radiation effects ; Radioactive element chemistry and processing
Authors: Susan Dekkers | Lan Ma‐Hock | Iseult Lynch | Mike Russ | Mark R. Miller | Roel P. F. Schins | Jana Keller | Isabella Römer | Karin Küttler | Volker Strauss | Wim H. de Jong | Robert Landsiedel | Flemming R. Cassee
Source: Inhalation Toxicology (article, 2018-07-03)
Field: Materials Science — Materials Chemistry

Differences in the toxicity of cerium dioxide nanomaterials after inhalation can be explained by lung deposition, animal species and nanoforms Considerable differences in pulmonary responses have been observed in animals exposed to cerium dioxide nanoparticles via inhalation. These differences in pulmonary toxicity might be explained by differences in lung deposition, species susceptibility or physicochemical characteristics of the tested cerium dioxide nanoforms (i.e. same chemical substance, different size, shape, surface area or surface chemistry). In order to distinguish the relative importance of these different influencing factors, we performed a detailed analysis of the data from several inhalation studies with different exposure durations, species and nanoforms, namely published data on NM211 and NM212 (JRC repository), NanoAmor (commercially available) and our published and unpublished data on PROM (industry provided). Data were analyzed by comparing the observed pulmonary responses at similar external and internal dose levels. Our analyses confirm that rats are more sensitive to developing pulmonary inflammation compared to mice. The observed differences in responses do not result purely from differences in the delivered and retained doses (expressed in particle mass as well as surface area). In addition, the different nanoforms assessed showed differences in toxic potency likely due to differences in their physicochemical parameters. Primary particle and aggregate/agglomerate size distributions have a substantial impact on the deposited dose and consequently on the pulmonary response. However, in our evaluation size could not fully explain the difference observed in the analyzed studies indicating that the pulmonary response also depends on other physicochemical characteristics of the particles. It remains to be determined to what extent these findings can be generalized to other poorly soluble nanomaterials. Inhalation ; Inhalation exposure ; Cerium ; Chemistry ; Agglomerate ; Pulmonary toxicity ; Nanomaterials ; Toxicity ; Nanotoxicology ; Lung ; Environmental chemistry ; Nanoparticle ; Aerosol ; Particle size ; Pharmacology ; Chemical engineering ; Nanotechnology ; Materials science ; Medicine ; Internal medicine ; Inorganic chemistry ; Anesthesia ; Organic chemistry Nanoparticles: synthesis and applications ; Air Quality and Health Impacts ; Advanced Nanomaterials in Catalysis
Authors: Ryo Matsumoto | Zhufeng Hou | Hiroshi Hara | Shintaro Adachi | Hiroyuki Takeya | Tetsuo Irifune | Kiyoyuki Terakura | Yoshihiko Takano
Source: Applied Physics Express (article, 2018-08-01)
Field: Materials Science — Materials Chemistry

Two pressure-induced superconducting transitions in SnBi<sub>2</sub>Se<sub>4</sub> explored by data-driven materials search: new approach to developing novel functional materials including thermoelectric and superconducting materials Candidates for new thermoelectric and superconducting materials, which have narrow band gap and flat bands near band edges, were searched by the high-throughput first-principles calculation from an inorganic materials database. The synthesized SnBi$_2$Se$_4$ among the target compounds showed a narrow band gap of 354 meV, and a thermal conductivity of 1 W/Km at ambient pressure. The sample SnBi$_2$Se$_4$ showed a metal-insulator transition at 11.1 GPa, as predicted by a theoretical estimation. Furthermore, the two pressure-induced superconducting transitions were discovered at under 20.2 GPa and 47.3 GPa. The data-driven search is a promising approach to discover new functional materials. Superconductivity ; Thermoelectric effect ; Band gap ; Thermal conductivity ; Superconducting transition temperature ; Thermoelectric materials ; Electrical resistivity and conductivity ; Electronic band structure Advanced Thermoelectric Materials and Devices ; Machine Learning in Materials Science ; Chemical and Physical Properties of Materials
Authors: R. Matthias Geilhufe | Stanislav S. Borysov | Dmytro Kalpakchi | Alexander V. Balatsky
Source: Physical Review Materials (article, 2018-02-08)
Field: Materials Science — Materials Chemistry

Towards novel organic high-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>T</mml:mi><mml:mi>c</mml:mi></mml:msub></mml:math> superconductors: Data mining using density of states similarity search Identifying novel functional materials with desired key properties is an important part of bridging the gap between fundamental research and technological advancement. In this context, high-throughput calculations combined with data-mining techniques highly accelerated this process in different areas of research during the past years. The strength of a data-driven approach for materials prediction lies in narrowing down the search space of thousands of materials to a subset of prospective candidates. Recently, the open-access organic materials database OMDB was released providing electronic structure data for thousands of previously synthesized three-dimensional organic crystals. Based on the OMDB, we report about the implementation of a novel density of states similarity search tool which is capable of retrieving materials with similar density of states to a reference material. The tool is based on the approximate nearest neighbor algorithm as implemented in the ANNOY library and can be applied via the OMDB web interface. The approach presented here is wide ranging and can be applied to various problems where the density of states is responsible for certain key properties of a material. As the first application, we report about materials exhibiting electronic structure similarities to the aromatic hydrocarbon p-terphenyl which was recently discussed as a potential organic high-temperature superconductor exhibiting a transition temperature in the order of 120 K under strong potassium doping. Although the mechanism driving the remarkable transition temperature remains under debate, we argue that the density of states, reflecting the electronic structure of a material, might serve as a crucial ingredient for the observed high ${T}_{\mathrm{c}}$. To provide candidates which might exhibit comparable properties, we present 15 purely organic materials with similar features to p-terphenyl within the electronic structure, which also tend to have structural similarities with p-terphenyl such as space group symmetries, chemical composition, and molecular structure. The experimental verification of these candidates might lead to a better understanding of the underlying mechanism in case similar superconducting properties are revealed. Context (archaeology) ; Materials science ; Algorithm ; Computer science ; Superconductivity ; Machine learning ; Database ; Physics ; Condensed matter physics Machine Learning in Materials Science ; Crystallography and molecular interactions ; Organic and Molecular Conductors Research
Authors: Octavio Graniel | Viktoriia Fedorenko | Roman Viter | Igor Iatsunskyi | Grzegorz Nowaczyk | Matthieu Weber | Karol Załęski | Stefan Jurga | В. А. Смынтына | Philippe Miele | Arūnas Ramanavičius | Sebastien Balme | Mikhaël Bechelany
Source: Materials Science and Engineering B (article, 2018-10-01)
Field: Materials Science — Materials Chemistry

Optical properties of ZnO deposited by atomic layer deposition (ALD) on Si nanowires Wurtzite crystal structure ; Materials science ; Photoluminescence ; Atomic layer deposition ; Nanosphere lithography ; Raman spectroscopy ; Nanowire ; Nanotechnology ; Transmission electron microscopy ; Spectroscopy ; Optoelectronics ; Analytical Chemistry (journal) ; Layer (electronics) ; Optics ; Zinc ; Chemistry ; Fabrication ZnO doping and properties ; Nanowire Synthesis and Applications ; Gas Sensing Nanomaterials and Sensors
Authors: Xuping Feng | Chenliang Yu | Xiaodan Liu | Yunfeng Chen | Zhen Hong | Kuichuan Sheng | Yong He
Source: Biotechnology for Biofuels (article, 2018-04-02)
Field: Chemistry — Analytical Chemistry

Nondestructive and rapid determination of lignocellulose components of biofuel pellet using online hyperspectral imaging system Hence, the overall results indicated that hyperspectral imaging combined with chemometrics offers a non-destructive and low-cost method for determining biomass lignocellulose components, which would help in developing a simple multispectral imaging instrument for biofuel pellets online measurement and improving the production management. Hyperspectral imaging ; Chemometrics ; Biomass (ecology) ; Hemicellulose ; Biofuel ; Pellets ; Lignin ; Principal component analysis ; Cellulose ; Environmental science ; Multispectral image ; Partial least squares regression ; Bioenergy ; Biological system ; Process engineering ; Pulp and paper industry ; Computer science ; Materials science ; Biotechnology ; Chemistry ; Agronomy ; Machine learning ; Artificial intelligence Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Phytochemicals and Antioxidant Activities
Authors: José David Arregui-Mena | Robert N. Worth | Graham Hall | Philip D. Edmondson | Alain B. Giorla | T.D. Burchell
Source: Archives of Computational Methods in Engineering (review, 2018-12-17)
Field: Materials Science — Materials Chemistry

A Review of Finite Element Method Models for Nuclear Graphite Applications Nuclear graphite ; Finite element method ; Graphite ; Research reactor ; Nuclear engineering ; Materials science ; Nuclear reactor ; Nuclear reactor core ; Neutron flux ; Field (mathematics) ; Neutron ; Core (optical fiber) ; Computer science ; Mechanical engineering ; Structural engineering ; Composite material ; Engineering ; Nuclear physics ; Physics ; Mathematics Graphite, nuclear technology, radiation studies ; Nuclear and radioactivity studies ; Radiation Shielding Materials Analysis
Authors: P. Ram Kumar | Neethinathan Johnee Britto | Arunkumar Kathiravan | A. Neels | Madhavan Jaccob | Ebrahim M. Mothi
Source: New Journal of Chemistry (article, 2018-12-12)
Field: Materials Science — Materials Chemistry

Synthesis and electronic properties of A<sub>3</sub>B-thienyl porphyrins: experimental and computational investigations A facile synthesis of<italic>meso</italic>-thienyl porphyrins containing a phenyl substituent allows fine tuning of the frontier orbitals to suit applications in DSSC and photomedicine. Chemistry ; Substituent ; Atomic orbital ; Computational chemistry ; Nanotechnology ; Combinatorial chemistry ; Stereochemistry ; Electron ; Quantum mechanics Porphyrin and Phthalocyanine Chemistry ; Photochemistry and Electron Transfer Studies ; Photodynamic Therapy Research Studies
Authors: Jian Zhang | Jian Wang | Sichang Long | Shing Bo Peh | Jinqiao Dong | Yuxiang Wang | Avishek Karmakar | Yi Yuan | Youdong Cheng | Dan Zhao
Source: Inorganic Chemistry (article, 2018-10-24)
Field: Chemistry — Inorganic Chemistry

Luminescent Metal–Organic Frameworks for the Detection and Discrimination of <i>o</i>-Xylene from Xylene Isomers Differentiation of xylene isomers remains as one of the most important challenges in the chemical industry, mainly due to the similar molecular sizes and boiling points of the three xylene isomers. Fluorescence-based chemical sensors have attracted wide attention due to their high sensitivity and versatile applications. Here, we report a novel fluorescent metal-organic framework named NUS-40, which is able to selectively detect and discriminate o-xylene from other xylene isomers. Suspension of NUS-40 in o-xylene produces a distinct red shift in the fluorescence emission compared to that in either m-xylene or p-xylene. Moreover, the extent of peak shift is dependent on the concentration of o-xylene in xylene isomer mixtures, and the observed linear correlation between fluorescence intensity and o-xylene concentration is beneficial for quantitative detection. The possible mechanism of such responsive fluorescence behavior was investigated by Fourier transform infrared spectroscopy, proton nuclear magnetic resonance, and vapor sorption experiments. In addition, facile metalation of the porphyrin centers with metal ions provides an additional route to fine-tune the sensing properties. Chemistry ; Xylene ; p-Xylene ; m-Xylene ; Fluorescence ; Photochemistry ; Toluene ; Sorption ; Infrared spectroscopy ; Analytical Chemistry (journal) ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials
Authors: Henry Proudhon | Nicolas Guéninchault | Samuel Forest | Wolfgang Ludwig
Source: Materials (article, 2018-10-18)
Field: Materials Science — Materials Chemistry

Incipient Bulk Polycrystal Plasticity Observed by Synchrotron In-Situ Topotomography In this paper, we present a comprehensive 4D study of the early stage of plastic deformation in a polycrystalline binary AlLi alloy. The entire microstructure is mapped with X-ray diffraction contrast tomography, and a set of bulk grains is further studied via X-ray topotomography during mechanical loading. The observed contrast is analyzed with respect to the slip system activation, and the evolution of the orientation spread is measured as a function of applied strain. The experimental observations are augmented by the mechanical response predicted by crystal plasticity finite element simulations to analyze the onset of plasticity in detail. Simulation results show a general agreement of the individual slip system activation during loading and that comparison with experiments at the length scale of the grains may be used to fine tune the constitutive model parameters. Plasticity ; Materials science ; Crystal plasticity ; Crystallite ; Synchrotron ; Slip (aerodynamics) ; Microstructure ; Diffraction ; Finite element method ; Deformation (meteorology) ; In situ ; Composite material ; Crystallography ; Metallurgy ; Thermodynamics ; Optics ; Physics Microstructure and mechanical properties ; Microstructure and Mechanical Properties of Steels ; Metallurgy and Material Forming
Authors: Yulia D. Gordievskaya | Alexey A. Gavrilov | Elena Yu. Kramarenko
Source: Soft Matter (article, 2018-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Effect of counterion excluded volume on the conformational behavior of polyelectrolyte chains Conformational behavior of a single strongly charged polyelectrolyte chain in a dilute solution is studied by molecular dynamics simulations. The novel feature of the model is variation of the excluded volume of counterions for investigating its effect on the chain conformation, especially in low-polar media. It has been confirmed that the chain with conventional counterions collapses into a dense globule with increasing electrostatic interactions. However, if the counterions are bulky enough, they prevent the chain collapse even in media with strong electrostatic interactions. They stay bound in the vicinity of the backbone of the chain that adopts a swollen conformation. In this conformation, the scaling relation for the polymer dimensions with the chain length is the same as for neutral macromolecules in a good solvent, however the polyelectrolyte chain complexed with bulky counterions has a larger gyration radius than its uncharged analogue due to the excluded volume of the counterions contributing to the chain rigidity. Study of the counterion mobility has shown that, similar to the conventional counterions, the bulky counterions do not form stable ion pairs with ions on the polymer chain even in media with strong electrostatic interactions, but rather freely move along the chain backbone. In solutions containing mixtures of counterions with a bimodal size distribution, the conformations of linear polyelectrolytes depend considerably on the fraction of bulky counterions. Furthermore, a kind of intramolecular microphase separation can take place within a polyelectrolyte globule with the formation of a core-shell particle: the smaller counterions concentrate within the globular core while the bulkier counterions form a shell on the globule surface. The stability of the core-shell globule depends on the relative size of the counterions as well as their fractions in the solution. Thus, fine tuning of the balance between the counterion excluded volume and the electrostatic interactions opens new ways for controlling the conformational behavior of polyelectrolytes. Counterion ; Polyelectrolyte ; Chemistry ; Radius of gyration ; Chemical physics ; Excluded volume ; Polymer ; Crystallography ; Ion ; Polymer chemistry ; Organic chemistry Electrostatics and Colloid Interactions ; Surfactants and Colloidal Systems ; Material Dynamics and Properties
Authors: Zhenzhong Lu | Harry G. W. Godfrey | Iván da Silva | Yongqiang Cheng | Mathew Savage | Pascal Manuel | Svemir Rudić | Anibal J. Ramirez‐Cuesta | Sihai Yang⧫ | Martin Schröder
Source: Chemical Science (article, 2018-01-01)
Field: Chemistry — Inorganic Chemistry

Direct observation of supramolecular binding of light hydrocarbons in vanadium(<scp>iii</scp>) and (<scp>iv</scp>) metal–organic framework materials Fine tuning of host-guest supramolecular interactions in porous systems enables direct control over the properties of functional materials. We report here a modification of hydrogen bonding and its effect on guest binding in a pair of redox-active metal-organic frameworks (MOFs). Oxidation of MFM-300(V<sup>III</sup>) {[VIII2(OH)<sub>2</sub>(L)], LH<sub>4</sub> = biphenyl-3,3',5,5'-tetracarboxylic acid} is accompanied by deprotonation of the bridging hydroxyl groups to afford isostructural MFM-300(V<sup>IV</sup>), [VIV2O<sub>2</sub>(L)]. The precise role of the hydroxyl groups, <i>O</i>-carboxylate centres and π-π interactions in the supramolecular binding of C<sub>2</sub> hydrocarbons in these materials has been determined using neutron diffraction and inelastic neutron scattering, coupled with DFT modelling. The hydroxyl protons are observed to bind to adsorbed unsaturated hydrocarbons preferentially in MFM-300(V<sup>III</sup>), particularly to C<sub>2</sub>H<sub>2</sub>, which is in a sharp contrast to MFM-300(V<sup>IV</sup>) where interactions with <i>O</i>-carboxylate centres and π-π interactions predominate. This variation in structure and redox leads to notably higher separation selectivity for C<sub>2</sub>H<sub>2</sub>/CH<sub>4</sub> and C<sub>2</sub>H<sub>4</sub>/CH<sub>4</sub> in MFM-300(V<sup>III</sup>) than in MFM-300(V<sup>IV</sup>). Significantly, owing to the specific host-guest interactions, MFM-300(V<sup>III</sup>) shows a record packing density for adsorbed C<sub>2</sub>H<sub>2</sub> at 303 K and 1 bar, demonstrating its potential for use in portable acetylene stores. Carboxylate ; Vanadium ; Supramolecular chemistry ; Intermolecular force ; Chemistry ; Metal ; Crystallography ; Stereochemistry ; Inorganic chemistry ; Molecule ; Organic chemistry ; Crystal structure Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Crystallography and molecular interactions
Authors: Dorette S. Tromp | Marianne Lankelma | Hannah de Valk | Emile de Josselin de Jong | Bas de Bruin
Source: Macromolecules (article, 2018-09-11)
Field: Chemistry — Organic Chemistry

Aqueous Phase Separation Behavior of Highly Syndiotactic, High Molecular Weight Polymers with Densely Packed Hydroxy-Containing Side Groups Herein we describe the Rh-catalyzed C1 polymerization of silyl-protected diazoacetates of the general formula HC(=N<sub>2</sub>)C(=O)O(CH<sub>2</sub>) <sub><i>x</i></sub> OSiR<sub>3</sub>, where <i>x</i> = 2-5. After polymerization and subsequent desilylation, <i>syndiotactic</i> polymers bearing a hydroxy-containing side group on <i>every</i> backbone carbon are obtained. The molecular weight of the desired polymers can be controlled via chain transfer with methanol during the polymerization. The produced polymers are compared to atactic analogues formed by [(η<sup>3</sup>-C<sub>3</sub>H<sub>5</sub>)PdCl]-catalyzed polymerization of silyl-protected diazoacetates with the same general formula. While the polymers produced by the Rh and Pd catalysts have the same hydrophilic/hydrophobic balance, the stereoregularity of the polymers formed by the Rh catalyst was found to be of influence on the thermoresponsive behavior of the polymer. The effect of this stereoregularity on the thermoresponsive phase separation behavior of the produced polymers in aqueous solution was investigated. Polymer ; Polymerization ; Polymer chemistry ; Aqueous solution ; Silylation ; Tacticity ; Chemistry ; Side chain ; Catalysis ; Chemical engineering ; Materials science ; Organic chemistry Cyclopropane Reaction Mechanisms ; Synthetic Organic Chemistry Methods ; Catalysis for Biomass Conversion
Authors: Laura J. Macdougall | Katherine L. Wiley | April M. Kloxin | Andrew P. Dove
Source: Biomaterials (article, 2018-05-07)
Field: Chemistry — Organic Chemistry

Design of synthetic extracellular matrices for probing breast cancer cell growth using robust cyctocompatible nucleophilic thiol-yne addition chemistry Ethylene glycol ; Self-healing hydrogels ; Extracellular matrix ; Chemistry ; Thiol ; Tissue engineering ; Click chemistry ; Cell adhesion ; Cell encapsulation ; Cell ; Nanotechnology ; Materials science ; Biophysics ; Combinatorial chemistry ; Biochemistry ; Organic chemistry ; Biology Click Chemistry and Applications ; Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis