Materials Literature
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Biocomposite of wood flour (WF)/polypropylene (PP) composite (WPC) is not easily flame-retarded because of the different flame retardant mechanisms of PP and WF. In order to improve the flame retardancy of WPC, a single flame retardant of ammonium polyphosphate (APP) modified via ion exchange reaction with ethanolamin…
Most studies of oxide catalysts for the oxygen reduction reaction (ORR) use oxide powder, where the heterogeneity of exposed surfaces and the composite nature of electrodes limit fundamental understanding of the reaction mechanism. We present the ORR activity of epitaxially oriented La(1-x)Sr(x)MnO3 surfaces and inves…
A series of dual-ligand cofunctionalized fluorescent gold nanodots with similar fluorescence and diverse surface properties has been designed and synthesized to build a protein sensing array. Using this "chemical nose/tongue" strategy, fluorescence response patterns can be obtained on the array and identified via line…
On the occasion of its 25th anniversary, we revise Chen's derivative rule for electron tunneling [C.J. Chen, Phys. Rev. B 42, 8841 (1990)] for the purpose of computationally efficient simulations of scanning tunneling microscopy (STM) based on first principles electronic structure data. The revised model allows the we…
We present a field theory approach to study changes in local temperature due to an applied electric field (the electrocaloric effect) in electrolyte solutions. Steric effects and a field-dependent dielectric function are found to be of paramount importance for accurate estimations of the electrocaloric effect. Interes…
Density functional theory calculations of the electronic properties of graphene-hexagonal indium telluride superlattices predicts two inequivalent geometrical structures that are almost degenerate in energy. These structures give rise to either gapped states in Kekule phase or gapless states in reconstructed graphene…
The poor thermal conductivity of bulk polymers may be enhanced by combining them with high thermal conductivity materials such as carbon nanotubes. Different from random doping, we find that the aligned carbon nanotube-polyethylene composites (ACPCs) has a high thermal conductivity by non-equilibrium molecular dynamic…
Using the Boltzmann transport equation, we study phonon residual resistance of perfect metallic crystals of a finite thickness $d$ along which a weak constant electric field $E$ is applied. This resistance which is $\propto d^{-5}E^{-3}$, is due to scattering of electric field-heated electrons with emission of long-wa…
Molecular beam epitaxy is used to grow ${\mathrm{TiSe}}_{2}$ ultrathin films on a graphitized SiC(0001) substrate. ${\mathrm{TiSe}}_{2}$ films proceed via a nearly layer-by-layer growth mode and exhibit two dominant types of defects, identified as Se vacancy and interstitial, respectively. By means of scanning tunneli…
We address the prediction of ductile damage and material anisotropy accumulated during plastic deformation of metals. A new model of phenomenological metal plasticity is proposed which is suitable for applications involving large deformations of workpiece material. The model takes combined nonlinear isotropic/kinemati…
The spinel oxides LiGaCr4O8 and LiInCr4O8 contain size-alternating pyrochlore lattices of spin-3/2 Cr3+ tetrahedra with different magnitudes of alternation. We show here that the solid solutions LiGa1-xInxCr4O8 between these two 'breathing' pyrochlore compounds display (i) rapid suppression of magnetic and structural…
Disperion relation of EM field in a chiral medium is discussed from the viewpoint of constitutive equations to be used as a partner of Maxwell equations. The popular form of Drude-Born-Fedorov (DBF) constitutive eqs is criticized via a comparison with the first-principles macroscopic constitutive eqs. The two sets of…
The theoretical dispersion curves $n(ω)$ (refractive index versus frequency) of ionic crystals in the infrared domain are expressed, within the Green--Kubo theory, in terms of a time correlation function involving the motion of the ions only. The aim of this paper is to investigate how well the experimental data are r…
Based on first-principles simulations, the structural stability and magnetic uniformity of Pt13 nanoparticles encapsulated in a NaY zeolite were investigated. Among 50 stable isomers in the gas phase, only 15 could be accommodated into a zeolite pore and severe structural rearrangements occured depending on whether th…
Despite the extensive use of nanoparticles (NPs) in various fields, adequate knowledge of human health risk and potential toxicity is still lacking. The human lymphocytes play a major role in the immune system, and it can alter the antioxidant level when exposed to NPs. Identification of the hazardous NPs was done usi…
ZnS nanoparticles are prepared by homogeneous chemical co-precipitation method using EDTA as a stabilizer and capping agent. The structural, morphological, and optical properties of as-synthesized nanoparticles are investigated using x-ray diffraction, scanning electron microscopy, Fourier transform infrared spectrosc…
Singlet exciton fission allows the fast and efficient generation of two spin triplet states from one photoexcited singlet. It has the potential to improve organic photovoltaics, enabling efficient coupling to the blue to ultraviolet region of the solar spectrum to capture the energy generally lost as waste heat. Howev…
Polyvinylpyrrolidone-stabilized iridium nanoparticles (PVP-IrNPs), synthesized by the facile alcoholic reduction method using abundantly available PVP as protecting agents, were first reported as enzyme mimics showing intrinsic catalase- and peroxidase-like activities. The preparation procedure was much easier and mor…
Thermoelectrics are promising for addressing energy issues but their exploitation is still hampered by low efficiencies. So far, much improvement has been achieved by reducing the thermal conductivity but less by maximizing the power factor. The latter imposes apparently conflicting requirements on the band structure:…
Effects of H2O on the activity and deactivation of Pd catalysts used for the oxidation of unburned CH4 present in the exhaust gas of natural-gas vehicles (NGVs) are reviewed. CH4 oxidation in a catalytic converter is limited by low exhaust gas temperatures (500–550 °C) and low concentrations of CH4 (400–1500 ppmv) tha…