Search results for "MATTER"

Effects of arbuscular mycorrhizal symbiosis on the nitrogen uptake of three durum wheat genotypes from two different organic sources

2012

Incorporation mechanism of colloidal TiO2 nanoparticles and their effect on properties of coatings grown on 7075 Al alloy from silicate-based solutio…

2021

Plasma electrolytic oxidation (PEO) was applied using a pulsed unipolar waveform to produce Al2O3-TiO2 composite coatings from sol electrolytic solutions containing colloidal TiO2 nanoparticles. The sol solutions were produced by dissolving 1, 3, and 5 g/L of potassium titanyl oxalate (PTO) in a silicate solution. Scanning electron microscopy, energy dispersive spectrometry, X-ray diffraction, and Raman spectroscopy were applied to characterizing the coatings. Corrosion behavior of the coatings was investigated using polarization and impedance techniques. The results indicated that TiO2 enters the coating through all types of micro-discharging and is doped into the alumina phase. The higher…

Aluminum tri-isopropoxide as an alternative precursor for atomic layer deposition of aluminum oxide thin films

2019

Due to the safety challenges associated with the use of trimethylaluminum as a metal precursor for the deposition of alumina, different chemicals have been investigated over the years to replace it. The authors have investigated the use of aluminum tri-isopropoxide (TIPA) as an alternative alkoxide precursor for the safe and cost-effective deposition of alumina. In this work, TIPA is used as a stable Al source for atomic layer deposition (ALD) of Al2O3 when different oxidizing agents including water, oxygen plasma, water plasma, and ozone are employed. The authors have explored the deposition of Al2O3 using TIPA in ALD systems operating in vacuum and atmospheric pressure conditions. For the…

Plasma-wall interaction studies within the EUROfusion consortium: Progress on plasma-facing components development and qualification

2017

This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission.

Kohn-Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory An Efficient Tool for Analyzing Plasmonic Excitations

2017

The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT approaches based on, e.g., the Casida equations, RT-TDDFT appears, however, lacking efficient analysis methods. This applies in particular to a decomposition of the response in the basis of the underlying single-electron states. In this work, we overcome this limitation by developing an analysis method for obtaining the Kohn-Sham electron-hole decomposition in RT-TDDFT. We demonstrate the equivalence between the developed method and the Casida approach by a be…

Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt–Ru Alloys

2017

We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn-Sham density-functional theory (DFT) calculations. Extensive simulations of a testing set of PtRu alloy nanoclusters show that this SCC-DFTB scheme is capable of capturing cluster formation energies with high accuracy relative to DFT calculations. The new SCC-DFTB parametrization is employed within a genetic algorithm to search for global minima of PtRu clusters in the range of 13-81 atoms and the emergence of Ru-core/Pt-shell structures at intermediate alloy compositions, consi…

A Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt-Ru Alloys

2017

We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn–Sham density-functional theory (DFT) calculations. Extensive simulations of a testing set of PtRu alloy nanoclusters show that this SCC-DFTB scheme is capable of capturing cluster formation energies with high accuracy relative to DFT calculations. The new SCC-DFTB parametrization is employed within a genetic algorithm to search for global minima of PtRu clusters in the range of 13–81 atoms and the emergence of Ru-core/Pt-shell structures at intermediate alloy compositions, consi…

Self-healing, luminescent metallogelation driven by synergistic metallophilic and fluorine–fluorine interactions

2020

Square planar platinum(ii) complexes are attractive building blocks for multifunctional soft materials due to their unique optoelectronic properties. However, for soft materials derived from synthetically simple discrete metal complexes, achieving a combination of optical properties, thermoresponsiveness and excellent mechanical properties is a major challenge. Here, we report the rapid self-recovery of luminescent metallogels derived from platinum(ii) complexes of perfluoroalkyl and alkyl derivatives of terpyridine ligands. Using single crystal X-ray diffraction studies, we show that the presence of synergistic platinum-platinum (PtMIDLINE HORIZONTAL ELLIPSISPt) metallopolymerization and f…

Bis(hy­droxy­ammonium) hexa­chlorido­platinate(IV)–18-crown-6 (1/2)

2014

In the title complex, (NH3OH)2[PtCl6]·2C12H24O6, the PtIV atom is coordinated by six chloride anions in a slightly distorted octahedral geometry. The Pt—Cl bond lengths are comparable to those reported for other hexachloridoplatinate(IV) species. The hydroxyammonium groups act as linkers between the [PtCl6]2− anion and the crown ether molecules. The anion is linked to two hydroxyammonium cations via O—H...Cl hydrogen bonds and each hydroxyammonium moiety is linked to a crown ether molecule by hydrogen bonds between ammonium H atoms and 18-crown-6 O atoms. The crown ether molecules have the classic crown shape in which all O atoms are located in the inner part of the crown ether ring and all…

Elévation de température au sein d'une éprouvette de polyamide sous sollicitation de traction dynamique

2007

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