Materials Literature
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Monte Carlo computer simulation is employed to determine the local, wave-number-dependent, high-frequency elastic properties of a Lennard-Jones fluid that is confined between two walls. In particular, the elastic constants are calculated from coarse-grained stress correlation functions and then related to the local fl…
We experimentally investigate the symmetry in the Hidden Order (HO) phase of intermetallic URu2Si2 by mapping the lattice and magnetic excitations via inelastic neutron and x-ray scattering measurements in the HO and high-temperature paramagnetic phases. At all temperatures the excitations respect the zone edges of th…
The elastic, thermodynamic and optical properties of Li3P have been studied for the first time using the plane-wave ultrasoft pseudopotential technique which is based on the first-principles density functional theory (DFT) with generalized gradient approximation (GGA). The optimized lattice parameters, independent ela…
An extremely strong room-temperature photocurrent- (PC- or ${I}_{\mathrm{PC}}$-) detected magnetic resonance (PCDMR) that elucidates transport and trapping phenomena in organic devices, in particular solar cells, is described. When monitoring the transient PCDMR in indium tin oxide (ITO)/poly(2-methoxy-5-(2\ensuremath…
Yohimbine (C21H27N2O3) is one of the most important indole alkaloid. Differential scanning calorimetry, natural bond orbital (NBO) analysis and dipole moment with hyperpolarizability have been performed for molecular characterization. Stability of the molecule arising from hyper conjugative interactions, charge deloca…
We examine the thermodynamic behavior of diblock copolymers representing the binary pairs of the ternary system: poly(dimethylsiloxane)/poly(ethylene -stat -propylene)/poly(styrene- ran -styrenesulfonic acid), D / E P / S S . We employ small-angle X-ray scattering, electron microscopy, and rheology to characterize the…
A study has been carried out to determine the effect of coating two commercial glass-ionomer cements in either petroleum jelly or wax. After coating, specimens were stored in water for 24 or 168 hours, then the coating removed and the surface examined. Coating in wax was found to increase the surface hardness signific…
Since their discovery in 2008, the Fe-based superconductors have attracted a great deal of interest. Regrettably, the mechanism(s) responsible for the superconductivity has yet to be unequivocally identified. High pressure is an important variable since its application moderates the pairing interaction. Thus far, the…
Poly(2-ethyl-2-oxazoline), a synthetic polymer was analysed by mass spectrometry using different ion sources. Two distributions could be identified in the mass spectra which related to two different polymer series (one with hydrogen and hydroxyl end-groups and the other with methyl and hydroxyl end-groups). The fragme…
We have carried out a pressure study of the unconventional superconductor FeTe${}_{0.6}$Se${}_{0.4}$ up to 1.5 GPa by neutron scattering, resistivity, and magnetic susceptibility measurements. The neutron spin resonance energy and the superconducting transition temperature have been extracted as a function of applied…
We present a systematic ab initio density functional theory-based study which demonstrates that even one of the simplest defects in single-wall carbon nanotubes, the reconstructed monovacancy (a pentagonal ring and a single dangling bond known as a 5-1db defect), leads to extraordinarily long-ranged structural distort…
The nature of a transition from two- to three-dimensional charge order (2D-CO$\ensuremath{\rightarrow}$3D-CO) in the multiferroic material LuFe${}_{2}$O${}_{4}$ is discussed. It is shown that a high-temperature ordered phase of the Ising model with antiferromagnetic or antiferroelectric (AF) interactions on a triangul…
This is the final paper in a series that introduces geodesic molecular dynamics at constant potential energy. This dynamics is entitled NVU dynamics in analogy to standard energy-conserving Newtonian NVE dynamics. In the first two papers [T. S. Ingebrigtsen, S. Toxvaerd, O. J. Heilmann, T. B. Schrøder, and J. C. Dyre,…
Indium-tin oxide (ITO) nanoparticles, 6.1 ± 0.8 nm in diameter, were synthesized using a hot injection method. After reaction with 3-aminopropyldimethylethoxysilane to replace the initial oleylamine and oleic acid capping ligands, the aminated nanoparticles were rendered electroactive by functionalization with ferroce…
Equilibrium constants (log K) for substitution of coordinated H(2)O in aquacyanocobyrinic acid heptamethyl ester (aquacyanocobester, ACCbs) and aquacyano-stable yellow cobyrinic acid hexamethyl ester (aquacyano-stable yellow cobester, ACSYCbs), in which oxidation of the C5 carbon of the corrin interrupts the normal de…
The thermomechanical properties, thermal stability and flame retardancy of the organoclay-vinyl ester nanocomposites and the glass fiber reinforced plastic composites made from the vinyl ester nanocomposites matrix were studied. The results show that nanoclay addition increases both the storage modulus and glass trans…
Magnetic bimetallic Fe–Bi composites, synthesized by decomposition of organometallic precursors under amine borane and dihydrogen, formed regular nanospheres with mean diameter of 150 ± 30 nm. The nanospheres display a core–shell like chemical distribution in which bismuth is mainly concentrated in the core, as demons…
Copper(I) and silver(I) ionic compounds [(L)M{(μ(3)-NH)(3)Ti(3)(η(5)-C(5)Me(5))(3)(μ(3)-N)}][O(3)SCF(3)] containing [MTi(3)N(4)] cube-type cations have been prepared by reaction of [(CF(3)SO(2)O)M{(μ(3)-NH)(3)Ti(3)(η(5)-C(5)Me(5))(3)(μ(3)-N)}] (M = Cu (2), Ag (3)) with a variety of donor molecules L. Treatment of comp…
The thermal decomposition of Perilla frutescens polysaccharide was examined by thermogravimetry, differential thermogravimetry, and differential thermal analysis. The results showed that the mass loss of the substance proceeded in three steps. The first stage can be attributed to the expulsion of the water from ambien…
We generate percolating fullerene-polymer bulk heterostructures that are consistent with the experimental characterization of a nanostructure, in particular neutron reflectometry and small-angle neutron scattering data from as-cast and annealed poly(3-hexylthiophene) (P3HT) and [6,6]-phenyl C61-butyric acid methyl est…