Materials Literature
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The high-pressure polymorphs of CuI have attracted much attention due to the somewhat contradictory identification of their structures by means of x-ray diffraction measurements and theoretical calculations. In this paper, we report the results of a theoretical investigation of polymorphs of CuI including zinc-blende,…
It is interesting to investigate fluid flow in nanochannel with a Janus interface (NCJI), especially when considering the asymmetric situations of wettability in the biology. The simulation results show that the temperature has a significant influence on the particle number near the hydrophilic surface because the des…
RutC is the third enzyme in the Escherichia coli rut pathway of uracil degradation. RutC belongs to the highly conserved YjgF family of proteins. The structure of the RutC protein was determined and refined to 1.95 Å resolution. The crystal belonged to space group P2(1)2(1)2 and contained six molecules in the asymmetr…
To strengthen interactions in bio-nanocomposite systems, montmorillonite (MMT) was intercalated by surface-coating with soy protein before being incorporated within soy protein dispersions for cross-linking by glutaraldehyde (GA). Dynamic small strain tests were utilized as a non-destructive method to reveal the impro…
We theoretically investigate Coulomb drag in a system of two parallel monolayers of graphene. Using a Boltzmann equation approach, we study a variety of limits ranging from the nondegenerate interaction-dominated limit close to charge neutrality all the way to the Fermi liquid regime. In the nondegenerate limit, we fi…
We study the behavior of the Cr${}_{2+x}$Se alloys based on state-of-the-art first-principles electronic structure calculations. We show that these alloys are of special interest since they combine possible applications in spintronics devices with a series of diverse magnetic phenomena. First, we show that Cr${}_{2}$S…
We study the structure and phase behavior of a model fluid with competing short-range attraction and long-range repulsion, constituted by hard spheres interacting by means of two opposite Kac potentials. We use, to this purpose, a thermodynamically self-consistent integral equation approach developed by one of the aut…
Abstract The acetoxylation of toluene in the presence of acetic acid and oxygen was performed over a PdSb/TiO2 catalyst at 210 °C and at various reaction pressures (1–10 bar). A remarkable improvement in the catalytic performance and a significant shortening of the induction period were found with an increase in pres…
Abstract Many types of ferrous metals can sustain an indefinite number of repeated loading cycles (N ⩾ 107 cycles) provided that the maximum imposed stresses do not exceed certain critical values usually referred to as fatigue or endurance limits. In current practice, these limits are primarily inferred from statistic…
In this paper we present a generalization of Berreman's model for the elastic contribution to the surface free-energy density of a nematic liquid crystal in presence of a sawtooth substrate which favors homeotropic anchoring as a function of the wave number of the surface structure q, the tilt angle α, and the surface…
A modified design of the composite right/left handed (CRLH) unit cell showing all-pass and triple band response is proposed. By using an additional inductance which cross-couples the input and output ports of the conventional CRLH, a bridged CRLH unit cell (B-CRLH) is created. This allows additional right-handed (RH)…
The treatment of the diethyl ester of o-phenylenebis(oxamic acid) (opbaH(2)Et(2)) with 2/3 of an equivalent of MeNH(2) in MeOH does not result in the formation of the methyl ester of o-phenylene(N'-methyloxamide)(oxamic acid) (opooH(3)Me, 1) in pure state, as reported previously. The colourless crude material formed b…
Raman spectroscopy is a widely used vibrational spectroscopic technique to identify and study chemical compounds. The signal can be strongly enhanced in the presence of metal nanostructures resulting in so-called surface-enhanced Raman scattering (SERS). Here, we describe the use of SERS for the molecular characteriza…
Dual-mode vibration of nanowires (NWs) has been reported experimentally through actuation of the NW at its resonance frequency, which is expected to open up a variety of new modalities for nanoelectromechanical systems that could operate in the nonlinear regime. In this work, we utilize large-scale molecular dynamics…
Abstract A polyoxovanadate–surfactant hybrid layered crystal was synthesized by using decyltrimethylammonium (C10) cation. The hybrid crystal with a formula of (C10)4[H2V10O28]·8H2O (C10–V10) contained diprotonated decavanadate anions, which were connected to each other to form hydrogen-bonded cluster chains. Conducti…
Density functional theory calculations for the ground-state properties of Co and Ni have been performed using conventional generalized gradient approximation (GGA) and screened hybrid functionals for an exchange–correlation functional. Here, we have calculated structural (equilibrium lattice constants, bulk moduli, an…
The nanocrystalline nickel ferrite ( NiFe 2 O 4 ) was synthesized by reactive milling starting from equimolar mixture of oxides. The iron contamination during milling leads to a solid state reaction between Fe and NiFe 2 O 4 spinel. This reaction starts for a milling time longer than 30 h. A mixed nickel–iron ferrite…
This study focused on the effect of Multi Wall Carbon Nanotubes (MWCNT) content and its surface treatment on thermo-mechanical properties of epoxy nanocomposites. MWCNTs were surface treated and incorporated into two epoxy systems. MWCNT's surface treatments were based on: (a) Titania coating obtained by sol-gel proce…
The phenomenon of band-gap engineering of ZnO inserts new platforms to its application base. A similar effort of engineering the optical band-gap of ZnO by ion beam irradiation has been put forwards via this study. We synthesised ZnO nanowires using polycarbonate track-etched membranes as templates. The effect of 50 M…
Single-site Ti-containing mesoporous silica with a nanotube architecture (Ti–MST) was successfully prepared by a solvent evaporation method through the combination of a precursor solution for the synthesis of Ti-containing mesoporous silica (Ti–MS) and carbon nanofibers (CNF) as a hard template. The nanotube architect…