Materials Literature
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Extensive large-scale global optimizations refined by ab initio calculations are used to propose $({\mathrm{SiO}}_{2}{)}_{N}$ $N=14--27$ ground states. For $N<23$ clusters are columnar and show $N\mathrm{\text{\ensuremath{-}}}\mathrm{odd}--N\mathrm{\text{\ensuremath{-}}}\mathrm{even}$ stability, energetically and e…
The deformation behaviour of Au nanowires subjected to uniaxial tension at high strain-rate under different temperatures is studied by molecular dynamics simulation along [001], [011], and [111] elongation directions, respectively. The stress distributions and the radial distribution functions of the structure of the…
DNA-wrapped nanotubes of both multiwalled and single-walled carbon nanotubes were obtained by a solid-state mechanochemical reaction. Scanning electron microscopic images show that the nanotubes were cut into shorter lengths and were fully covered with DNA, which was further confirmed by fluorescence microscopy. This…
As a way to control the surface properties of nanowires and nanotubes, we present a method for growing polymer from the surface of silicon/silica core/shell nanowires. After modification of nanowire surfaces with polymer initiators, Atom Transfer Radical Polymerization (ATRP) was used to grow methacrylate polymer chai…
Redox transmetallation/ligand exchange reactions of lanthanoid metals (Ln), Hg(C6F5)2 and HOAr(OMe) (Ar(OMe) = C6H2-2,6-Bu(t)-4-OMe), in thf (tetrahydrofuran) gave, for Ln = Yb, [Yb(OAr(OMe))2(thf)3], and for Ln = Sm, a mixture of [Sm(II)(OAr(OMe))2(thf)3] and mainly [Sm(III)(Ar(OMe))3(thf)] x thf. X-Ray structure det…
We study dynamical heterogeneity and growing dynamical length scales in two kinetically constrained models, namely, the one- and two-vacancy assisted triangular lattice gases. One of the models is a strong glassformer and the other is a fragile glassformer. Both exhibit heterogeneous dynamics with broadly distributed…
The electronic and vibrational structures of ${\mathrm{Ba}}_{8}{\mathrm{Si}}_{46}$ and ${\mathrm{Ba}}_{8}{\mathrm{M}}_{n}{\mathrm{Si}}_{46\ensuremath{-}n}$, where some of the framework Si were replaced by metal ($M=\mathrm{Ag}$ or Au) have been studied. Theoretical calculations show that the nature of chemical bonding…
Various hormone replacement regimens and delivery systems have been developed; however, there is still a need for additional, easily controllable and biocompatible systems. We have developed and characterized biocompatible polycaprolactone-block-poly(ethylene oxide) (PCL-b-PEO) micelles for the delivery of 17beta-estr…
Abstract The effect of an organically modified montmorillonite (OMMT) on the curing kinetics of a thermoset system based on a bisphenol A epoxy resin and a poly(oxypropylene)diamine curing agent were studied by means of differential scanning calorimetry (DSC) in isothermal and dynamic (constant heating rate) condition…
The orbital symmetry forbidden thermal electrocyclic equilibria between a series of cyclophanedienes and dimethyldihydropyrenes (CPD<==>DDPs) were studied using density functional theory (DFT). These reactions are important not only because of their fundamental interest but also in how they restrict the potential util…
A GaMnAs nanoelectromechanical resonator is used to obtain the first measurement of magnetostriction in a dilute magnetic semiconductor. Resonance frequency shifts induced by field-dependent magnetoelastic stress are used to simultaneously map the magnetostriction and magnetic anisotropy constants over a wide range of…
Based on a self-similar array model, we systematically investigated the axial Young’s modulus (Yaxis) of single-walled carbon nanotube (SWNT) arrays with diameters from nanometer to meter scales by an analytical approach. The results show that the Yaxis of SWNT arrays decreases dramatically with the increases of their…
We show how to implement stick boundary conditions for a spherical colloid in a solvent that is coarse-grained by the method of stochastic rotation dynamics. This allows us to measure colloidal rotational velocity auto-correlation functions by direct computer simulation. We find quantitative agreement with Enskog theo…
The first hyperpolarizabilities and origin of nonlinear optical (NLO) properties of arylimido molybdate derivatives have been investigated by density functional theory (DFT). The molecular orbital character analysis reveals that organoimido-to-polyanion charge transfer may be responsible for the NLO properties of this…
A sandblasting and annealing process was utilized to modify the surface structure of aluminium. The modified surface structure was examined by x-ray diffraction (XRD) profile analysis and transmission electron microscopy (TEM). It was demonstrated that the grain size of the sandblast–annealed surface layer was in the…
The long-unknown crystal structure of the high pressure phase scandium-II was solved by powder x-ray diffraction and was found to have tetragonal host channels along the $c$ axis and guest chains that are incommensurate with the host, as well as the high pressure phases of $\mathrm{Ba}$, $\mathrm{Sr}$, $\mathrm{Bi}$,…
p type doping of polycrystalline ZnO thin films, by implantation of arsenic ions, is demonstrated. The approach consisted of carrying out the implantations at liquid-nitrogen temperature (∼−196°C), followed by a rapid in situ heating of the sample, at 560°C for 10min, and ex situ annealing at 900°C for 45min in flowin…
The objective of this work was to design a bioreactor to stimulate the three-dimensional regeneration of arterial tissue on a cylindrical scaffold with a methodological approach. Once seeded, the scaffold is perfused internally and the externally with culture medium with two independent perfusion systems at different…
Poly(3,4-ethylene dioxythiophene):poly(styrene sulfonic acid) (PEDOT:PSS) films exhibit a complex structure of interconnected conductive PEDOT domains in an insulating PSS matrix that controls their electrical properties. This structure is modified by a water rinse, which removes PSS with negligible PEDOT loss. Upon P…
The electronic structures of five binuclear iron(II) complexes, four of which display spin transitions between the low-spin (LS) and high-spin (HS) electronic states, are studied by density functional theory (DFT) calculations. Three electronic states, corresponding to [LS-LS], [LS-HS], and [HS-HS] electronic configur…