Materials Literature
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We have investigated the high-pressure and high-temperature behavior of $\mathrm{Ge}{\mathrm{O}}_{2}$ with the help of extensive molecular dynamics simulations. Our calculations show that $\ensuremath{\alpha}\text{\ensuremath{-}}\mathrm{Ge}{\mathrm{O}}_{2}$ transforms reversibly to a denser and higher-coordinated (Ge-…
The addition of carbenes CX(2) (X=H, Cl) to single-walled carbon nanotubes (SWNTs) was investigated by density functional theory and finite, hydrogen-terminated nanotube clusters or periodic boundary conditions in conjunction with basis sets of up to polarized triple-zeta quality. For armchair [(3,3) to (12,12)] and z…
Abstract Nanocrystals and their ordered arrays hold many important applications in fields such as catalysis, surface‐enhanced Raman spectroscopy based sensors, memory storage, and electronic and optical nanodevices. Herein, a simple and general method to synthesize ordered, three‐dimensional, transparent gold nanocrys…
Tensile and impact properties of compression molded unsaturated polyester/jute composites were investigated as a function of fiber content and orientation. Both unidirectional fiber composites with 0-50% weight fiber content and a randomly distributed short-fiber composite with 30% w/w were manufactured. The unidirect…
Spontaneous assembly of long chains of nanoparticles (NPs) has been experimentally observed for many different materials including nanocolloids of semiconductors, metal oxides, and metals. While the origin of dipole moment in various colloids can be different, a universal explanation of chain assembly can be provided…
The compounding of recycled polypropylene (RPP) and wood saw dust (WSD) are carried out using five different filler loadings (0, 10, 20, 30, 40, and 50%) with three WSD filler sizes (100, 212, and 300 mm). The composites are mixed and extruded using Haake Rheodrive 500 twin screw extruder. The mechanical and water abs…
Most metallopolymers based on kinetically labile transitionmetal complexes are polyelectrolytes and dissolve in polar, coordinating solvents only. In these solutions, solvent molecules can displace the metallopolymers' original ligands and thus cause decomposition. Consequently, such systems are very difficult to char…
Polysorbate 80 (Tween 80) has been widely used as an emulsifier with excellent effects in nanoparticles technology for biomedical applications. This work was thus triggered to synthesize poly(lactide)/Tween 80 copolymers with various copolymer blend ratio, which were synthesized by ring-opening polymerization and char…
The adsorption of Pt(n)() (n = 1-3) clusters on the defect-free anatase TiO(2)(101) surface has been studied using total energy pseudopotential calculations based on density functional theory. The defect-free anatase TiO(2)(101) surface has a stepped structure with a step width of two O-Ti bond distances in the (100)…
The self-organization of carbon atoms close to a nickel surface, which is a process involved in the catalytic growth of carbon nanotubes, is analyzed using grand canonical Monte Carlo simulations based on a specifically designed tight-binding interaction model. This model accounts for the competition between very diff…
Drei ist noch überschaubar: Ein modularer Ansatz führte zu der elektroaktiven molekularen Verbindung 1, die aus klar abgegrenzten Elektronentransport-, Lochtransport- und Emissionseinheiten aufgebaut ist (siehe Strukturformel). Das trifunktionelle Molekül könnte sich zur Dotierung in organischen Leuchtdioden eignen, z…
Three's not a crowd: A modular approach was used to prepare 1, an electroactive molecular material that integrates distinct electron-transporting, hole-transporting, and emissive units (see picture). The trifunctional molecule holds promise for use as a dopant in organic light-emitting diodes. Moreover, the units can…
Nylon-11 was crystallized into different crystalline phases by appropriate methods. The change in the structure during heating was monitored in situ by wide-angle X-ray scattering (WAXS). The α phase obtained by precipitating nylon-11 in 1,4-butanediol started transforming into the pseudohexagonal phase on heating, bu…
Abstract Starch‐polyvinyl alcohol (PVA) blends in 2:8 wt % were prepared with various plasticizers such as polyethylene glycol (PEG‐200, PEG‐400) and glycerol. The crosslinking of starch‐PVA blends by epichlorohydrin was carried out in the presence of a plasticizer in situ. The obtained films were analyzed by Fourier…
The near-infrared (NIR) luminescent lanthanide ions, such as Er(III), Nd(III), and Yb(III), have been paid much attention for the potential use in the optical communications or laser systems. For the first time, the NIR-luminescent Ln(dbm)(3)phen complexes have been covalently bonded to the ordered mesoporous material…
We address the role of the nature of material disorder in determining the roughness of cracks which grow by damage nucleation and coalescence ahead of the crack tip. We highlight the role of quenched and annealed disorders in relation to the length scales $d$ and $ξ_c$ associated with the disorder and the damage nucle…
We derived the analytic solution of induced electrostatic potential along single wall carbon nanotubes. Under the hypothesis of constant density of states in the charge-neutral level, we are able to obtain the linear density of excess charge in an external field parallel to the tube axis.
A scanning tunneling microscopy (STM) image of a hydrogen-adsorbed Si(001) surface is studied using first-principles electron-conduction calculation. The resultant STM image and scanning tunneling spectroscopy spectra are in agreement with experimental results. The contributions of the $π$ states of bare dimers to the…
A new magnetic logic overcomes the major limitations of field programmable gate arrays while having a 50% smaller unit cell than conventional designs utilizing magnetic tunnel junctions with one Heusler alloy electrode. These show positive and negative TMR values at different bias voltages at room temperature which ge…
Pairing of oxygen holes into heavy bipolarons in the paramagnetic phase and their magnetic pair breaking in the ferromagnetic phase (the so-called current-carrier density collapse) has accounted for the first-order ferromagnetic-phase transition, colossal magnetoresistance, isotope effect, and pseudogap in doped manga…