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From DFT to machine learning: recent approaches to materials science–a review

Gabriel R. Schleder、A. C. M. Padilha、Carlos Mera Acosta 等 5 位作者2019-02-19OpenAlex

Abstract Recent advances in experimental and computational methods are increasing the quantity and complexity of generated data. This massive amount of raw data needs to be stored and interpreted in order to advance the materials science field. Identifying correlations and patterns from large amounts of complex data i…

Machine Learning in Materials ScienceElectronic and Structural Properties of OxidesX-ray Diffraction in Crystallography

Operating voltage diminution of field emission cathodes based on carbon nanotubes

Ling-Iing Sun、Zi‐Han Cheng、Z Y Li 等 7 位作者2019-02-18IOP Conference Series Materials Science and Engineering

The possibility of minimizing the operating voltages of the diode structure with a field emission cathode based on an array of carbon nanotubes is investigated. The numerical simulation method was used to perform theoretical calculations that showed the potential for an unlimited reduction in the operating voltage by…

Carbon Nanotubes in CompositesGraphene research and applicationsNanotechnology research and applications

CORROSION PROTECTION OF CARBON STEEL USING ZIRCONIUM OXIDE/SILANE PRETREATMENT AND POWDER COATING

Nguyễn Văn、Pham Trung San、Tô Thị Xuân Hằng 等 7 位作者2019-02-18Vietnam Journal of Science and Technology/Science and Technology

Surface pretreatment plays important role in improvement of corrosion resistance and adhesion of organic coatings. A new generation of metal pretreatments based on nanosize zirconium oxide or ogranosilane film has been investigated recently as an alternative method to phosphatation. In this paper, ZrO2/silane composit…

Corrosion Behavior and InhibitionMetal and Thin Film MechanicsFuel Cells and Related Materials

Study on Performance of Polyvinyl Chloride Treated by Plasma

Run-Jin Gui、Zhiwen Wang2019-02-18IOP Conference Series Materials Science and Engineering

Treating polyvinyl chloride material with plasma, and the contact angle and shear strength, then study the changes of wettability and surface cohesiveness of the polyvinyl chloride material after modification. Measuring the background mass spectrometry and the mass spectrum of the intermediate product in the treatment…

Polymer crystallization and propertiesAdvanced Polymer Synthesis and CharacterizationPolymer Science and PVC

Insulator-to-metal transition of vanadium oxide-based metal-oxide-semiconductor devices at discrete measuring temperatures

Abhishek Rakshit、Karimul Islam、A. K. Sinha 等 4 位作者2019-02-18Semiconductor Science and Technology

Abstract In this article, crystallinity and phase dependent insulator-to-metal transition (IMT) of vanadium oxide (VO)-based metal-oxide-semiconductor (MOS) devices is studied at higher measuring temperatures where the sputtered VOs are deposited in different Ar:O 2 ratios at room temparture. The VO phases were identi…

Advanced Memory and Neural ComputingThin-Film Transistor TechnologiesTransition Metal Oxide Nanomaterials

Effect of Bombyx mori silk-fiber volume on flexural strength of fiber-reinforced composite

Aria Fransiska、Siti Sunarintyas、Rini Dharmastiti2019-02-18Majalah Kedokteran Gigi Indonesia

Dental glass fiber is one of dental synthetic fibers that are widely used in dentistry as a dental resin reinforcement, such as in dentin replacement material. The availability of glass fiber is limited in Indonesia because it must be imported and relatively expensive. Bombyx mori silk-fiber is one of the strongest na…

Silk-based biomaterials and applications

Pengaruh Perisai Radiasi Pada Penyimpanan Kering Bahan Bakar Nuklir Bekas untuk Reaktor Daya Eksperimental

Pungky Ayu Artiani、Ratiko Ratiko、Yuli Purwanto 等 4 位作者2019-02-18Jurnal Pengembangan Energi Nuklir

PENGARUH PERISAI RADIASI PADA PENYIMPANAN KERING BAHAN BAKAR NUKLIR BEKAS UNTUK REAKTOR DAYA EKSPERIMENTAL Di masa mendatang, Badan Tenaga Nuklir Nasional (BATAN) berencana membangun Reaktor Daya Eksperimental (RDE) dengan daya termal 10 MW. RDE merupakan merupakan reaktor suhu tinggi dengan bahan bakar berupa pebble…

Radiation Shielding Materials AnalysisGraphite, nuclear technology, radiation studiesNuclear and radioactivity studies

Biocompatibility and Hyperthermia Efficiency of Sonochemically Synthesized Magnetic Nanoparticles

Majid Talebi、Zahra Malaie Balasi、Mohammad Mahdi Ahadian 等 6 位作者2019-02-18SPIN

Hereby, a sonochemical method for synthesis of pure magnetic Fe 3 O 4 nanoparticles (Fe 3 O 4 -NPs) in large scale is being introduced. Synthesis proceeds via simple approach, at room temperature, under sonication, using cheap reagents, green antioxidant-reductant reagent and without using inert gas purge as protectiv…

Nanoparticle-Based Drug DeliveryIron oxide chemistry and applicationsCharacterization and Applications of Magnetic Nanoparticles

Very low amplified spontaneous emission thresholds of bis-styrylbenzene derivatives with trifluoromethyl and trifluoromethoxy groups in terminal positions

Hiroyuki Mochizuki2019-02-18Applied Physics Express

In considering the future development of organic current injection laser devices, it is indispensable to develop an n-type semiconductor material exhibiting excellent luminescence ability. Therefore, the author focused on bis-styrylbenzene which is an optoelectronically superior skeleton and trifluoromethyl groups whi…

Organic Light-Emitting Diodes ResearchPhotochemistry and Electron Transfer StudiesLuminescence and Fluorescent Materials

Sensitive Colorimetric Assay Based on Peroxidase‐Like Activity of CeO 2 Nanoparticles Supported on SBA‐15 Mesoporous Silica to Determination of H 2 O 2

Larissa H. Oliveira、Anerise de Barros、Lidiane O. Pinto 等 7 位作者2019-02-18ChemistrySelect

Abstract We report a novel combination of nanomaterial proposed as a peroxidase‐like enzymatic mimic for detection of H 2 O 2 , where CeO 2 nanoparticles dispersed on SBA‐15 through synthesis by the impregnation‐decomposition cycles method (IDC). The system displays a good peroxidase‐like activity and catalyzes to the…

Advanced biosensing and bioanalysis techniquesElectrochemical sensors and biosensorsAdvanced Nanomaterials in Catalysis

Preparation of CoS 2 counter electrode on Ni sheet for QDSSCs via electrophoretic deposition of ZIF-67

Haijuan Han、Xiaoxuan Yuan、Zhixin Zhang 等 4 位作者2019-02-18Journal of Physics D Applied Physics

Abstract Preparing counter electrode (CE) with low cost and high catalytic activity is a method for improving the photovoltaic performance of quantum dot-sensitized solar cells (QDSSCs). Here, ZIF-67 thin films are prepared on an Ni sheet and FTO-conducting glass substrate by electrophoretic deposition at different ap…

TiO2 Photocatalysis and Solar CellsChalcogenide Semiconductor Thin FilmsCopper-based nanomaterials and applications

Simultaneous Reduction and Covalent Combining of Tetraethylenepentamine on Graphene Oxide

Qunxiang Ren、Xiaoyan Shen、Jun Zhang 等 4 位作者2019-02-18IOP Conference Series Materials Science and Engineering

[Objective] To prepare tetraethylenepentamine functionalized reduced graphene oxide (TEPA-Gn) by a one-step process. [Method] Tetraethylenepentamine (TEPA) was grafted with graphene oxide (GO) under mild condition of 70°C and in the presence of sodium hydroxide which acted as a catalyzer. [Results] The structural anal…

Graphene research and applicationsConducting polymers and applicationsGraphene and Nanomaterials Applications

Surface Structuring of Diamond-Like Carbon Films by Chemical Etching of Zinc Inclusions

R. Hatada、S. Flege、Berthold H. Rimmler 等 6 位作者2019-02-18Coatings

A diamond-like carbon (DLC) film with a nanostructured surface can be produced in a two-step process. At first, a metal-containing DLC film is deposited. Here, the combination of plasma source ion implantation using a hydrocarbon gas and magnetron sputtering of a zinc target was used. Next, the metal particles within…

Metal and Thin Film MechanicsDiamond and Carbon-based Materials ResearchAdvanced Surface Polishing Techniques

A comparative study of two new CoZn nanoferrites: characterization, magnetic properties, and efficiency for the removal of hexavalent chromium from wastewaters

Lotfi Ben Tahar、Mohamed Habib Oueslati、Bilel Grindi2019-02-18Desalination and Water Treatment

ABSTRACT A new CoZn nanoferrite and its moderately calcined counterpart were produced by the polyol method aiming to assess their effectiveness for the removal of Cr(VI) species from aqueous solutions. The produced nanoparticles (NPs) were systematically studied by various techniques. X-ray diffraction revealed the fo…

Magnetic Properties and Synthesis of FerritesNanomaterials for catalytic reactionsBauxite Residue and Utilization

Tensile strain effects on C4N3H monolayer: Large Poisson's ratio and robust Dirac cone

Hongzhe Pan、Hongyu Zhang、Jianfu Li 等 8 位作者2019-02-18Applied Physics Letters

Recently, a novel two-dimensional (2D) metal-free organic material, the C4N3H monolayer, has been proposed and predicted to be a 2D Dirac material with high Fermi velocities. Herein, we investigated its mechanical properties and tensile strain effects on its electronic properties based on first-principles calculations…

Graphene research and applications2D Materials and ApplicationsMXene and MAX Phase Materials

Effect of reduction methods and functionalization on the dispersion of graphene in epoxy

Jing Ma、Weihui Zhu、Jianqiang Liu 等 5 位作者2019-02-18Journal of Dispersion Science and Technology

Poor dispersion between graphene nanofiller and polymer matrix would limit the development and application of the polymeric composites. In our study, three reduction methods, chemical reduction using hydrazine hydrate (N2H4·H2O), high temperature, and solvothermal methods were used to reduce graphene oxide; then reduc…

Carbon Nanotubes in CompositesGraphene research and applicationsPolymer Nanocomposite Synthesis and Irradiation

SYNTHESIS AND ELECTROCHEMICAL PROPERTIES OF POROUS CNTs-FERRITE HYBRID NANOSTRUCTURES FOR SUPERCAPACITOR

Le Trong Lu、Le Thi Tam、Doan T. Tung 等 8 位作者2019-02-18Vietnam Journal of Science and Technology/Science and Technology

Carbon nanotubes (CNTs)-ferrites hybrid nanomaterials have attracted extensive research interest owing to their large specific surfae area, high electrical, thermal conductiviy and outstanding electrochemical properties, which are widely investigated for energy conversion and storage devices. Regular syntheses rely ma…

Advancements in Battery MaterialsSupercapacitor Materials and FabricationNanomaterials for catalytic reactions

Tuned optical and magnetic properties of Ce3+ doped SnS2 quantum dots

Qi Zhao、Qing Lü、Yi Liu 等 4 位作者2019-02-18Applied Physics Letters

Magnetic semiconductor materials have been highly desired for spintronic applications in the past few years. Doping is an effective method to manipulate the magnetic and optical characteristics of non-magnetic semiconducting materials. Tin disulfide (SnS2), as a wide bandgap layered semiconductor, is a promising mater…

2D Materials and ApplicationsQuantum Dots Synthesis And PropertiesChalcogenide Semiconductor Thin Films

Adaptive tolerance to multigenerational silver nanoparticle (NM300K) exposure by the nematode Caenorhabditis elegans is associated with increased sensitivity to AgNO3

Lisa M. Rossbach、Erica Maremonti、Dag M. Eide 等 5 位作者2019-02-18Nanotoxicology

Toxic effects of silver nanoparticles (Ag NPs) are, in most cases, measured within a single generation, while information regarding multigenerational exposure remains scarce. The current study assessed changes in toxic response (reproduction, fertility, and development) towards Ag NPs (NM300K; uncoated, 16.7 ± 6.5 nm)…

Nanoparticles: synthesis and applications

Pentacoordinated silicon in ambient pressure potassium and lithium silicate glasses: Temperature and compositional effects and analogies to alkali borate and germanate systems

Jonathan F. Stebbins2019-02-18Journal of Non-Crystalline Solids X

Pentacoordinated silicon (SiO 5 ) has long been considered as a possible reactive intermediate in bond-swapping reactions in even ambient pressure viscous flow, diffusion, nucleation and crystallization. In this paper, new results are presented for potassium silicate glasses and for two lithium silicates. In the forme…

Geological and Geochemical AnalysisMaterial Dynamics and PropertiesGlass properties and applications