Materials Literature
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We report on density functional theory (DFT) calculations of the formation energies and diffusion pathways of oxygen vacancies and Ti interstitials at and near the (101) surface and in the bulk of the anatase polymorph of TiO(2). At the generalized gradient approximation level, both defects are found to be energetical…
We have performed a scanning tunneling microscopy and spectroscopy study of potassium-doped C60 monolayers (KxC60) on Ag(001) in the regime of x ~ 1. Low temperature annealing (640 K) leads to the formation of two well-ordered KxC60 phases that exhibit differing levels of electron charge transfer. Further annealing (7…
We point out that the origin of the commonly occurred boundary temperature jump in the application of No\ifmmode \acute{s}\else \'{s}\fi{}e-Hoover heat bath in molecular dynamics is related to the edge modes, which are exponentially localized at the edge of the system. If heat baths are applied to these edge regions,…
We revisit the controversy, discussed recently by Goldstein in this journal[J. Chem. Phys. 128,154510 (2008)], whether the residual entropy is real or fictional. It is shown that the residual entropy loss conjecture (ELC) at the glass transition, which results in a discontinuous entropy violates many fundamental princ…
A design strategy to control the thermally triggered folding, self-assembly, and subsequent hydrogelation of amphiphilic beta-hairpin peptides in a pH-dependent manner is presented. Point substitutions of the lysine residues of the self-assembling peptide MAX1 were made to alter the net charge of the peptide. In turn,…
Correlated time-dependent density functional theory (TDDFT) quantum mechanical and pseudo-atomistic Monte Carlo (PAMC) statistical mechanical methods have been used to assist in the understanding of and to guide the improvement of organic electro-optic (OEO) materials, prepared by electric field poling of pi-electron…
Here, we report two synthetic oligopeptide-based, thermoreversible, pH-sensitive hydrogels. In gel phase, these self-assembling tetrapeptides form a long interconnected nanofibrilar network structure, as is evident from various microscopic techniques, including field emission scanning electron microscopy (FE-SEM), tra…
In this review, we show that the structure and behavior of single-walled nanotubes (SWNTs) are essentially polymeric; in fact, many have referred to SWNTs as “the ultimate polymer”. The classification of SWNTS as polymers is explored by comparing the structure, properties, phase behavior, rheology, processing, and app…
Neutron scattering is used to probe magnetic excitations in ${\mathrm{FeSe}}_{0.4}{\mathrm{Te}}_{0.6}$ (${T}_{c}=14\text{ }\text{ }\mathrm{K}$). Low energy spin fluctuations are found with a characteristic wave vector ($\frac{1}{2}\frac{1}{2}L$) that corresponds to Fermi surface nesting and differs from ${\mathbf{Q}}_…
A fully open source software program for automated two-dimensional and one-dimensional data reduction and preliminary analysis of isotropic small-angle X-ray scattering (SAXS) data is presented. The program is freely distributed, following the open-source philosophy, and does not rely on any commercial software packag…
An overview of the wide range of polymer-based capsules that have been constructed from synthetic and biological building blocks or from biological building blocks that are taken out of their natural environment, using both hyperbranched and self-assembly approaches, was reviewed. The capsules that are discussed can b…
A generalization of the functional form of the anchoring energy of a nematic liquid crystal in contact with a structured surface is proposed. The structured surface is represented by side-chain polymer, containing only aliphatic or aliphatic and mesogenic side groups, deposited as a thin alignment film onto a solid su…
Overheating is a common problem both with the use of active and passive solar energy in thermal solar energy systems and in highly glazed buildings. In solar thermal collectors, the elevated temperatures occurring during stagnation result in reduced lifetime of the collector materials. Highly glazed building facades p…
Abstract In this paper, a novel multi‐resolution filter for on‐line decomposition and analysis of partial discharge (PD) signals based on discrete wavelet transform (DWT) is developed. By applying this filter, as soon as a new sample of the original signal is drawn, the new elements of detail and approximate component…
Various morphologies of ZnO nanostructures can be obtained through a novel method, incorporating electrochemical corrosion with three modes: liquid membrane and above and below the water line in partial immersion. X-ray diffraction (XRD) patterns, high-resolution transmission electron microscopy (HRTEM), and selected…
Strong regenerated gratings are reported, with a maximum grating strength exceeding (40-50) dB. Further annealing between 1000 and 1100°C leads to a stabilised grating ~18dB in strength. This suffers no further degradation at 1100°C for the period monitored, over 4 hrs.
Spectral control of the emissivity of surfaces is essential in applications such as solar thermal energy and thermophotovoltaic energy conversion in order to achieve the highest conversion efficiencies possible. We investigated surfaces consisting of periodic, nanoscale V-grooves coated with aperiodic metal-dielectric…
We present a revised form of the Percus-Yevick approach applicable to dispersions of interacting colloidal particles such as colloid-polymer mixtures and square-well attractive colloids. Our approach is suitable for treating short-range interparticle potentials including excluded volume hard-sphere repulsion, short-ra…
Molecular dynamics of a series of poly(ethylene glycol)−poly(amidoamine) (PEG−PAMAM) dendrimer blends and PEG conjugated PAMAM dendrimers were investigated and contrasted using broadband dielectric relaxation spectroscopy (DRS). The study was carried with 2000 Da PEG and generation 3 PAMAM dendrimers. The results were…
Interleukin-1 alpha and beta (IL-1 alpha and beta), tumour necrosis factors alpha and beta (TNF alpha and beta) and interferon gamma (IFN gamma) were tested for their chemotactic effects, their effects on chemotactic movement towards N-formyl-methionyl-leucyl-phenylalanine (FMLP) and their effects on random locomotion…