Materials Literature
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Using ab initio calculations, we have studied the chemical bonding and elastic properties of ${M}_{2}\mathrm{Sb}\mathrm{P}$ (space group $P{6}_{3}∕mmc$, prototype ${\mathrm{Cr}}_{2}\mathrm{Al}\mathrm{C}$), where $M=\mathrm{Ti}$, Zr, and Hf. The bonding is of covalent-ionic nature with the presence of metallic characte…
Periodically corrugated planar waveguides present sharp peaks in their reflectivity spectrum due to the excitation, by the incident beam, of an eigenmode of the structure. This property can be used to design free-space narrow-band filters. However, the extreme sensitivity of the resonances with respect to the angle an…
The effects of molecular weight and concentration of poly (methyl methacrylate) (PMMA) homopolymer or symmetric short polystyrene-block-poly (methyl methacrylate) (PS-b-PMMA) diblock copolymer on the size of the nanostructures of its blends with symmetric long PS-b-PMMA diblock copolymer have been investigated by atom…
Abstract Films of poly( L ‐lactide‐ co ‐ D ‐lactide) [P(LLA‐DLA); 95/5] and poly( L ‐lactide) [i.e., poly( L ‐lactide acid) (PLLA)] were prepared by crystallization from the melt, and a comparative study of the crystallization effects on the alkaline and proteinase K catalyzed hydrolysis of the films was carried out.…
A computer simulation model based on oblique-angle Jones matrix and Poincaré sphere is developed for optimizing the design of film-compensated multidomain vertical-alignment liquid crystal display (VA-LCD). According to this design, a contrast ratio higher than 10 000:1 is predicted over the entire ±85° viewing cone f…
A powerful method for the production of reproducible surface-enhanced Raman scattering (SERS) substrates is described based on the scaling properties of glass rods when drawn into fibers. The fabrication process involves chemically eroding the cleaved tips of drawn silica imaging fibers and then coating them with silv…
This paper proposes a novel thermostat applicable to any particle-based dynamic simulation. Each pair of particles is thermostated either (with probability P) with a pairwise Lowe-Andersen thermostat [C. P. Lowe, Europhys. Lett. 47, 145 (1999)] or (with probability 1-P) with a thermostat that is introduced here, which…
Abstract An exploratory pioneering study on the fabrication of nylon‐6/montmorillonite (MMT) nanocomposites with the aid of water as an intercalating/exfoliating agent via melt compounding in a twin‐screw extruder was conducted. Commercial nylon‐6 pellets and pristine MMT powder were directly fed into the hopper of th…
Modeling and flow reactor experiments are used to investigate the global kinetics for lean NO x traps (LNTs). Experiments were conducted with a Pt/Rh/BaO/Al 2 O 3 model catalyst, and the inlet feed gas was switched between lean and rich periods. It has previously been observed that NO oxidation to NO 2 is important fo…
Interfaces and close proximity between carbon nanotubes (CNTs) and the matrix are very important for their thermal conductance of CNT composites. Chemical modifications to the CNTs are a possible approach to manage the interfacial interactions. In this study, the nanocomposites of the polydimethylsiloxanerubber with 2…
We have computed the (17)O NMR parameters of an amorphous calcium aluminosilicate (CAS) from first-principles. The atomic coordinates of a CAS glass of composition (CaO)(0.21)(Al(2)O (3))(0.12)(SiO (2))(0.67) were obtained by quenching a liquid to room temperature by the means of ab initio molecular-dynamics simulatio…
Abstract In the quest to elucidate the solid‐state structures of polymers, insight into the amorphous phase is particularly elusive. Although the permeability of small molecules is often measured as an important performance property, numerous researchers have found that a deeper analysis of the transport characteristi…
Deuterium NMR is used to examine the molecular order exhibited by an organosiloxane tetrapode giving the first experimental evidence, using a bulk sample, for the existence of a biaxial nematic phase in this type of compounds. The temperature dependence of the averaged quadrupolar coupling constant and asymmetry param…
Abstract Summary: Porous materials of Bombyx mori silk sericin were prepared by freeze‐drying. The effects of concentration of the sericin solution and that of freezing temperature on the structure and properties of materials were investigated. The results indicated that porous sericin materials, with average pore rad…
The excited state dynamics and two-photon absorption properties of four novel triply linked porphyrin dimers in toluene have been investigated. The fused porphyrin dimers exhibit extremely increased two-photon absorption cross-section values (12,000-15,000 GM) compared with porphyrin monomers owing to much enhanced pi…
Abstract Summary: This article reports on the dynamic mechanical and thermal properties of thermosetting phenylethynyl‐terminated polyimide (PETI‐5) composites reinforced with expanded graphite (EG) nanoplatelets having various average particle sizes and content. The EG nanoplatelets with varying particle sizes were p…
This letter reports a charge transfer p-doping scheme which utilizes one-electron oxidizing molecules to obtain stable, unipolar carbon nanotube transistors with a self-aligned gate structure. This doping scheme allows one to improve carrier injection, tune the threshold voltage Vth, and enhance the device performance…
The chain-like $ZrTe_3$ compound undergoes a charge-density-wave (CDW) transition at $T_{CDW}=63$ $K$, most strongly affecting the conductivity perpendicular to the chains. We measure the temperature ($T$) dependence of the optical reflectivity from the far infrared up to the ultraviolet with polarized light. The CDW…
The basis set and electron correlation effects on the static polarizability (alpha) and second hyperpolarizability (gamma) are investigated ab initio for two model open-shell pi-conjugated systems, the C(5)H(7) radical and the C(6)H(8) radical cation in their doublet state. Basis set investigations evidence that the l…
We have fabricated nanoscale magnetic tunnel junctions (MTJs) with an additional fixed magnetic layer added above the magnetic free layer of a standard MTJ structure. This acts as a second source of spin-polarized electrons that, depending on the relative alignment of the two fixed layers, either augments or diminishe…