Materials Literature
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Abstract Molecular dynamics were performed for the simulation of the uniaxial deformation of poly(vinyl phenol) under periodic boundary conditions with the Parrinello–Rahman scheme followed by relaxation under NVT conditions (constant number of atoms, volume, and temperature). Changes in the orientation of the main ch…
Abstract Nylons are highly sensitive to moisture, as water molecules are able to form hydrogen‐bonded complexes with nitrogen and oxygen from the amide functional groups. In recycled nylon 6,6, a higher absorbed moisture content can be detected in comparison to virgin material. Moisture uptake is manifested in chemica…
Abstract Monodisperse highly crosslinked microspheres were prepared by dispersion copolymerization of styrene and divinylbenzene in an ethanol/water medium using poly(N‐vinylpyrrolidone) (PVP) as the stabilizer. The locus of polymerization and growth of particles were investigated. The polymerization kinetics, average…
An efficient finite volume method is developed for the phase-field simulation of two-dimensional dendritic growth in a forced flow at various supercoolings. The adaptive nature of the method allows the dendrite in a large domain to evolve secondary structures, even at low supercoolings. In addition to good agreement w…
The pulse-radiolysis time-resolved microwave conductivity technique was used to study charge transport in three binary mixtures of triphenylene derivatives and in three of these components separately. In the liquid-crystalline mesophase the hole mobilities in the mixtures are found to be an order of magnitude higher t…
Stoichiometric chrysotile single crystals have been synthesized as a unique phase by hydrothermal reaction under controlled conditions; the synthesized monocrystals show a cylinder-in-cylinder morphology and can be used as a reference sample with definite chemical composition to investigate the factors responsible of…
The structural transition to bulk diamond structure in nanosized silicon clusters has been studied by tight-binding calculations. For intermediate-size clusters (200 atoms), the energetically favorable structures obtained consist of small subunits like ${\mathrm{Si}}_{10}$ and ${\mathrm{Si}}_{12},$ qualitatively consi…
Three new series of bent-shaped five-ring liquid crystals, based on the ester of isophthalic acid as the central core and azomethine linkages, are presented. They differ by the number and the position of halogeno substituents on the outer rings. This lateral substitution strongly influences the type of mesophases form…
Abstract Poly‐ L ‐lactide (PLLA) has been used to prepare scaffolds to guide tissue regeneration in tissue engineering research. However, one of the limitations to the use of PLLA as an ideal biomaterial is its high hydrophobicity. To improve the hydrophilicity of PLLA, hydrophilic polymers were grafted onto PLLA memb…
A dimeric iron N-confused porphyrin, [Fe(NCTPP)]2 was obtained from the anaerobic reaction of Fe(NCTPP)Br with NaSePh while under aerobic conditions a hydroxo bridged iron dimer with Na bridging the outer-N atoms was obtained and oxygenation occurred on the inner core pyrrolic carbon to form a novel ONCTPP porphyrinic…
The spontaneous polarization (PS) of a ferroelectric liquid crystal is modulated reversibly by photocyclization of the dopant 1,2-bis[5'-(4' '-heptyloxyphenyl)-2'-methylthien-3'-yl]perfluorocyclopentene. The magnitude of PS photomodulation increases with dopant concentration up to 3 mol %, and the resulting photoswitc…
Abstract X‐ray powder diffraction in reflection (Bragg–Brentano parafocusing geometry) is extensively used to characterize the structure of polymer/layered silicate nanocomposites (PLSNs). The large basal spacings ( d 001 > 2.0 nm) necessitates the collection of data at scattering angles (2θ) of less than 10°. The…
Ab initio periodic DFT-LCAO methods $(B3\mathrm{LYP}$ and LDA functionals), at the all-electron level, were employed to study the atomic pathway of the zinc blende to rocksalt phase transition of ZnS. By the technique of constant pressure enthalpy minimization, the transformation mechanism based on a $\mathrm{Pmm}2$ o…
Hydrides of iron and iron-based alloys are thermodynamically stable only at hydrogen pressures in the gigapascal range and rapidly lose hydrogen under ambient conditions. At low temperatures, however, these hydrides can be retained in a metastable state at atmospheric pressure after being cooled under high pressure to…
The phase diagram of the prototype antiferroelectric liquid crystal ${4\ensuremath{-}(1\ensuremath{-}\mathrm{m}\mathrm{e}\mathrm{t}\mathrm{h}\mathrm{y}\mathrm{l}\mathrm{h}\mathrm{e}\mathrm{p}\mathrm{t}\mathrm{y}\mathrm{l}\mathrm{o}\mathrm{x}\mathrm{y}\mathrm{c}\mathrm{a}\mathrm{r}\mathrm{b}\mathrm{o}\mathrm{n}\mathrm{…
Hydrofluoric acid (HF) was used to pre-treat forest soils of south-east Queensland for assessing the effectiveness of iron (Fe) removal, carbon (C) composition using 13C cross-polarisation (CP) with magic-angle-spinning (MAS) nuclear magnetic resonance (NMR) before and after the HF pre-treatment, and the improvement o…
We investigate the properties of electronic states in two- and three-dimensional quasiperiodic structures: the generalized Rauzy tilings. Exact diagonalizations, limited to clusters with a few thousands sites, suggest that eigenstates are critical and more extended at the band edges than at the band center. These tren…
The low-temperature phase of the MnBi alloy has a coercivity μ 0 H c of 2.0 T at 400 K and exhibits a positive temperature coefficient from 0 to 400 K. In the higher temperature range it shows a much higher coercivity than that of the NdFeB magnets, which suggests that it has considerable potential as a permanent magn…
The N 2 adsorption on the internal and external surfaces of single-walled carbon nanotubes of the continuous model at 77 K was compared with that on the structureless graphite surface with grand canonical Monte Carlo (GCMC) simulation. The inapplicability of the BET analysis for evaluation of the surface area of the i…
Computer simulations and theory are used to systematically investigate how the effective force between two big colloidal spheres in a sea of small spheres depends on the basic (big-small and small-small) interactions. The latter are modeled as hardcore pair potentials with a Yukawa tail which can be either repulsive o…