Materials Literature
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We developed an ab initio multiscale method for simulation of carrier transport in large disordered systems, based on direct calculation of electronic states and electron-phonon coupling constants. It enabled us to obtain the never seen before rich microscopic details of carrier motion in conjugated polymers, which le…
It is well known that Shape Memory Alloys (SMA) are a particular class of materials that can recover a memorized shape by simple heating. This remarkable property, called the Shape Memory Effect (SME), can be exploited in the design of original applications in order to find attractive solutions to problems encountered…
Cette thèse s'intéresse à la modélisation numérique des spectres de transmission des stèmes carbonés dans l'approche de Landauer-Buttiker pour les systèmes connectés deux électrodes. En combinant des hamiltoniens des systèmes en bases localisées dans l'espace réel avec des méthodes numériques stables et rapides, la de…
Platinum-nickel alloys have been considered one of the promising alternative catalysts for replacement of Pt since they show higher reactivity with less usage of Pt. To elucidate the role of Ni in the various stages of the oxygen reduction reaction and the corresponding changes to Pt in comparison with pure Pt cluster…
A series of lead silicate glasses, spanning the broadest reported range of lead contents (up to 83 mol% PbO), were prepared, on which the following spectroscopic observations were made: (29)Si magic angle spinning nuclear magnetic resonance, time of flight mass spectroscopy, raman spectroscopy and fourier transform in…
In some cases, nanoscale microstructures improve thermoelectric efficiency, but this phenomenon has rarely been studied systematically for precipitates in bulk materials. We quantified the influence of nanostructuring on the thermoelectric figure of merit (zT) by embedding Sb2Te3 inclusions, from nanometer to micron s…
On the basis of the spin-polarized density functional theory calculations, we demonstrate that partially-open carbon nanotubes (CNTs) observed in recent experiments have rich electronic and magnetic properties which depend on the degree of the opening. A partially-open armchair CNT is converted from a metal to a semic…
New approaches through grafting initiators onto the surface of inner-wall of mesoporous silica to synthesize polymer inside the nano-channels to obtain mesoporous silica/polymer nanocomposites were developed and investigated. Using the newly developed approach, PMMA was successfully synthesized through free radical po…
In this paper, a linear lightweight electric cylinder using SMA (Shape Memory Alloy) is proposed. The spring SMA is used as the actuator to control the position of the cylinder. The cylinder position is controlled by Model Predictive Control algorithm. In this controller, the cylinder model is estimated by online iden…
Electrochemomechanical strain (ECMS) under tensile stresses up to 5 MPa in polypyrrole films doped with dodecylbenzene sulfonate (PPy/DBS) has been studied in aqueous LiCl electrolytes. The ECMS of about 2% showed cation driven behavior and decreased with increasing the tensile stress. At higher tensile stresses, a no…
Recently, manufacturers have highly interest of environmental issues and energy save for a global warming. Almost big manufacturers published an annual green report every year. They described a result of assessment by themselves. In a manufacturing system, it is difficult to estimate of usage energy, and also it is di…
The emissivity behavior of a silicon wafer is simulated using a simple modeling of the spectral, directional and polarization characteristics of thermal radiation. This study reveals that the p-polarized spectral emissivity of the silicon wafer at a specified direction remains constant. Then, subsequent experiments co…
Orientadora: Sueli Maria Drechsel
The effect of temperature and heating rate on density, pore size, porosity, bending strength and water flux of sintered Al 2 O 3 body was studied in this research. Carboxymethyl Cellulose (CMC) 3% by Al 2 O 3 weight was used as additive. The Al 2 O 3 particle sizes were varied at Al 2 O 3 5 µm and the mixture of Al 2…
To obtain a high-response electromagnetic sensor, the mechanism of shield effect is made clear, where the copper shield is arranged between the primary coil and the secondary coil. To estimate it, a new index is introduced as a ratio of effective magnetic flux among the magnetic flux linked to the secondary coil. Acco…
Measurement-integrated simulation (MI-simulation) is a numerical simulation in which experimental results are fed back to the simulation. The calculated values become closer to the experimental values. In this paper, we propose a new feedback method based on the conservation of momentum for MI-simulation built-in stan…
It seems that one of the things I have to remind authors about is providing the type of soil in which the experiment was conducted. I wonder if as scientists we become so familiar with the environm...
First-principles calculations reveal that for Pd/TiAl interfaces the doping of C atoms at the surface centers of Pd interface layers could both increase the bond strength by a factor of 2 and decrease the interface energy by a factor of 3, suggesting that C would be a good doping candidate of increasing the lifetime o…
In the title compound, [PdBr(2)(C(18)H(12)Cl(3)P)(2)], the Pd(II) ion is situated on a centre of symmetry and is coordinated by two Br anions [Pd-Br = 2.4252 (2) Å] and two P-donor ligands [Pd-P = 2.3317 (6) Å] in a slightly distorted square-planar geometry [P-Pd-Br = 86.589 (15)°].
e FAPESP pelo financiamento da bolsa e pelos recursos para realizar a pesquisa.Agradeço aos centros de computação LCCA, CENAPAD-SP pelos recursos computacionais. ResumoNesse trabalho investigamos a influência de defeitos nas propriedades estruturais, eletrônicas e mecânicas de nanotubos de parede simples (SWCNT), em f…