Materials Literature
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Microbial synthesis of functional polymers has become increasingly important for industrial biotechnology. For the first time, it became possible to synthesize controllable composition of poly(3-hydroxyalkanoate) (P3HA) consisting of 3-hydroxydodecanoate (3HDD) and phenyl group on the side-chain when chromosome of Pse…
We discuss the contribution of edge scattering to the conductance of graphene nanoribbons and nanoflakes. Using different possible types of the boundary conditions for the electron wave function at the edge, we found dependences of the momentum relaxation time and conductance on the geometric sizes and on the carrier…
A vinylogous tetrathiafulvalene (TTFV) monomer was prepared and copolymerized with fluorene to give a conformationally switchable conjugated copolymer. This copolymer was shown to undergo a conformational change upon protonation with trifluoroacetic acid (TFA). When mixed with single-walled carbon nanotubes (SWNTs), t…
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two-phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into gas-like (hard sphere) and solid-like (harmonic) subsystems. The hard sphere model f…
Recent molecular dynamics simulations of glass-forming liquids revealed superdiffusive fluctuations associated with the position of a tracer particle (TP) driven by an external force. Such an anomalous response, whose mechanism remains elusive, has been observed up to now only in systems close to their glass transitio…
DegP (also designated as HtrA) and its homologs are found in prokaryotic cells and such eukaryotic organelles as mitochondria and chloroplasts. DegP has been found to be essential for the growth of Gram‐negative bacteria under heat shock conditions and arguably considered to possess both protease and chaperone activit…
We report on three-dimensional (3D) imaging of individual Gd dopant atoms in a thin (∼2.3 nm) foil of SrTiO3, using quantitative scanning transmission electron microscopy. Uncertainties in the depth positions of individual dopants are less than 1 unit cell. The overall dopant concentration measured from atom column in…
We conducted non-equilibrium molecular dynamics simulations to investigate Kapitza length at solid/liquid interfaces under the effects of bulk liquid pressures. Gold and silicon were utilized as hydrophilic and hydrophobic solid walls with different wetting surface behaviors, while the number of confined liquid water…
Ab initio calculations have been performed on all solid phases of U metal and U-Zr alloy, the basis of a promising metallic fuel for fast nuclear reactors. Based on generalized gradient approximation, both density functional theory (DFT) in its standard form and the so-called DFT plus Hubbard $U$ (DFT+$U$) modificatio…
A two-dimensional energy-based model of fragmentation of rapidly expanding cylinder under plane strain conditions is proposed. The model allows us to estimate the average fragment length and the number of fragments produced by ductile fracture of the cylinder. Comparison of obtained results with published experimental…
We report a detailed magnetic, dielectric and Raman studies on partially disordered and biphasic double perovskite La2NiMnO6. DC and AC magnetic susceptibility measurements show two magnetic anomalies at TC1 ~ 270 K and TC2 ~ 240 K, which may indicate the ferromagnetic ordering of the monoclinic and rhombohedral phase…
We investigated the composition-dependent electronic properties of two-dimensional transition-metal dichalcogenide alloys (WxMo1-xS2) based on first-principles calculations by applying the supercell method and effective band structure approximation. It was found that hole effective mass decreases linearly with increas…
Detection and manipulation of electrons' spins are key prerequisites for spin-based electronics or spintronics. This is usually achieved by contacting ferromagnets with metals or semiconductors, in which the relaxation of spins due to spin-orbit coupling limits both the efficiency and the length scale. In topological…
We demonstrate a novel artificial optical material, a photonic hyper-crystal, which combines the most interesting features of hyperbolic metamaterials and photonic crystals. Similar to hyperbolic metamaterials, photonic hyper-crystals exhibit broadband divergence in their photonic density of states due to the lack of…
We report the size-controlled self-assembly of polymersomes through the cooperative self-assembly of nanoparticles and amphiphilic polymers. Polymersomes densely packed with magnetic nanoparticles in the polymersome membrane (magneto-polymersome) were fabricated with a series of different sized iron oxide nanoparticle…
Recently, confinement of polymers with different geometries has become a research hotspot. Here, we report the dramatic deviation of glass transition behaviors of poly(methyl methacrylate) (PMMA) confined in cylindrical nanopores with diameter significantly larger than chain’s radius of gyration ( R g ). Fast cooling…
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a single H atom is highly exothermic and barrierless, and binding energies remain…
We studied the possibility of exciton condensation in Mott insulating bilayers. In these strongly correlated systems, an exciton is the bound state of a double occupied and empty site. In the strong coupling limit, the exciton acts as a hard-core boson. Its physics is captured by the exciton $t$-$J$ model, containing…
The melting of fluorographene is very unusual and depends strongly on the degree of fluorination. For temperatures below 1000 K, fully fluorinated graphene (FFG) is thermo-mechanically more stable than graphene but at T$_m\approx$2800 K FFG transits to random coils which is almost twice lower than the melting temperat…
By means of the effective-field theory (EFT) with correlations, the thermodynamic and magnetic quantities such as magnetization, susceptibility, internal energy, free energy, hysteresis curves and compensation behaviors of the spin-1/2 hexagonal Ising nanowire (HIN) system with core/shell structure have been presented…