Materials Literature
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Commonly used time steps in dissipative particle dynamics (DPD) simulations are too large and lead to systematic errors in the computed properties. The main source of errors is the inaccurate integration of the conservative force. This error can be reduced to some extent by constructing a smoother force without any ab…
We investigate the electronic structure and the hole content in the copper-oxygen planes of Hg based high Tc cuprates for one to four CuO2 layers and hydrostatic pressures up to 15 GPa. We find that with the pressure-induced additional number of holes of the order of 0.05e the density of states at the Fermi level chan…
We present ab initio quasiparticle self-energy calculations in crystalline GaAs for cases of intense electronic excitation (~ 10% of valence electrons excited into conduction band), relevant for high-intensity ultra-short pulsed laser experiments. Calculations are performed using an out-of-equilibrium generalization o…
We use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and to the equilibrium shape of the cluster. We find that although the surface of the cluster remains ordered up to the melting T_m, the increas…
Silk fibroin exists in a number of different states, such as silk I and silk II, with different properties largely defined by differences in secondary structure composition. Numerous attempts have been made to control the transitions from silk I to silk II in vitro to produce high-performance materials. Of all the fac…
BACKGROUND: The Hotdog fold was initially identified in the structure of Escherichia coli FabA and subsequently in 4-hydroxybenzoyl-CoA thioesterase from Pseudomonas sp. strain CBS. Since that time structural determinations have shown a number of other apparently unrelated proteins also share the Hotdog fold. RESULTS:…
Clear evidence of ferromagnetic behavior at temperatures >400 K as well as spin polarization of the charge carriers have been observed in ZnMnO thin films grown on Al2O3 and MgO substrates. The magnetic properties depended on the exact Mn concentration and the growth parameters. In well-characterized single-phase film…
An exact analytical solution based on the method of images has been obtained for the description of the electrostatic field in the system comrising of atomic force microscope (AFM)tip, dielectric, and conductor. The solution provides a step towards quantitative modelling of AFM-assisted electrostatic nanolithography i…
Using a symmetry-based atomic scale theory of lattice distortions, we demonstrate that elastic textures, such as twin and antiphase boundaries, can generate intricate electronic inhomogeneities in materials with strong electron-lattice coupling, as observed in perovskite manganites and other functional materials.
cis, cis -1,2,3,4-Tetraphenylbutadiene (TPBD) exhibits aggregation-induced emission (AIE) in the UV-blue band: the photoluminescence (PL) quantum yield of TPBD aggregates can differ from that of molecularly dissolved species by 2 orders of magnitude (>200). When the isolated molecules in solutions are cooled to extrem…
The morphology and microstructure of electrospun B. mori silk/poly(ethylene oxide) (PEO) fibers with diameters less than 1 μm were characterized using birefringence, wide-angle X-ray diffraction, differential scanning calorimetry, and atomic force microscopy (AFM). In the as-spun fibers, silk fibroin is present in a c…
Porous biodegradable silk scaffolds and human bone marrow derived mesenchymal stem cells (hMSCs) were used to engineer bone-like tissue in vitro. Two different scaffolds with the same microstructure were studied: collagen (to assess the effects of fast degradation) and silk with covalently bound RGD sequences (to asse…
A TEM image of core−shell structured bi-component nanofiber produced by a coaxial electrospinning technique. The core and shell are polymers of gelatin and PCL, respectively. Variation of inner concentration during such a spinning process also resulted in tunable amount of gelatin encapsulated in the PCL-r-gelatin bi-…
On the basis of the Ag(I)-promoted coupling reaction of Zn(II) 5,15-diaryl porphyrin that gave a meso-meso-linked diporphyrin, we developed a variety of directly linked porphyrin arrays including linear, windmill, gridlike, cyclic, and box architectures. Electronic and excitonic interactions are thus fine tuned by pla…
Platinum nanoparticles in the size range of 1.7-7.1 nm were produced by alcohol reduction methods. A polymer (poly(vinylpyrrolidone), PVP) was used to stabilize the particles by capping them in aqueous solution. The particles were characterized by X-ray diffraction (XRD) and transmission electron microscopy (TEM). TEM…
We have investigated the optical response of periodic arrays of metallic (gold) nanoparticles composed of a pair of particles on each lattice site. By varying the interparticle separation within the pairs from dielectric proximity to conductive contact on a nanometer scale, we observe an abrupt, large renormalization…
A novel chain molybdenum compound, [[Mo2O6(C6H5NO2)].H2O]n, which was synthesized under hydrothermal conditions, consists of an infinite rail-like chain formed by molybdenum oxide units linked by zwitterionic nicotinic acid ligands. Each Mo atom is coordinated octahedrally by six O atoms and the MoO6 octahedra are lin…
Refractory materials, by definition, are supposed to be resistant to heat and are exposed to different degrees of mechanical stress and strain, thermal stress and strain, corrosion/erosion from solids, liquids and gases, gas diffusion, and mechanical abrasion at various temperatures. Different refractories are designe…
In-process ATR FTIR spectroscopy combined with optical turbidometry is applied to the measurement of reactant supersaturation during temperature-programmed studies of the batch crystallization of urea from aqueous and mixed aqueous/methanolic solvent systems at the 400 mL scale size (pitched blade impeller) for solute…
Abstract A series of optically active dendrons with a primary amino group at the terminal were prepared from L ‐ or D ‐glutamic acid, and their helicity induction abilities for a poly(phenylacetylene) bearing a phosphonate pendant were characterized with ultraviolet–visible and circular dichroism spectroscopy. The mag…