Materials Literature
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The quasicontinuum method is a way of reducing the number of degrees of freedom in an atomistic simulation by removing the majority of the atoms in regions of slowly varying strain fields. Due to the different ways the energy of the atoms is calculated in the coarse-grained regions and the regions where all the atoms…
Molecular dynamics simulations have been used to study the mechanism of ion beam mixing in metal bilayers. We are able to explain the ion induced low-temperature phase stability and melting behavior of bilayers using only a simple ballistic picture up to 10 keV ion energies. The atomic mass ratio of the overlayer and…
We propose an alternative route to achieve the superconducting state in boron-rich solids, the hole doping of ${\mathrm{B}}_{12}$ icosahedra. For this purpose we consider a prototype metallic phase of ${\mathrm{B}}_{13}{\mathrm{C}}_{2}$. We show that in this compound the boron icosahedral units are mainly responsible…
The effect of a gate voltage ($V_g$) on the spin-splitting of an electronic level in a quantum dot (QD) attached to ferromagnetic leads is studied in the Kondo regime using a generalized numerical renormalization group technique. We find that the $V_g$-dependence of the QD level spin-splitting strongly depends on the…
We study the drag force experienced by an object slowly moving at constant velocity through a 2D granular material consisting of bidisperse disks. The drag force is dominated by force chain structures in the bulk of the system, thus showing strong fluctuations. We consider the effect of three important control paramet…
We report on single-wall carbon nanotube (SWCNT) specific $^{13}$C isotope enrichment. The high temperature annealing of isotope enriched fullerenes encapsulated in SWCNTs yields double-wall carbon nanotubes (DWCNTs) with a high isotope enrichment of the inner wall. The vibrational spectra evidences that no carbon exc…
Pegylated paramagnetic and fluorescent immunoliposomes were designed to enable the parallel detection of the induced expression of molecular markers on endothelial cells with magnetic resonance imaging (MRI) and fluorescence microscopy. MRI is capable of three-dimensional noninvasive imaging of opaque tissues at near…
This paper reviews research carried out to improve the coefficient of performance of thermoelectric cooling systems during the past decade. This includes development of new materials for thermoelectric modules, optimisation of module design and fabrication, system analysis and heat exchange efficiency. Several conclus…
This paper reports a study on template-growth and electrochemical properties of single-crystal vanadium pentoxide (V 2 O 5 ) nanorod arrays from VOSO 4 aqueous solution using electrochemical deposition. Uniformly sized vanadium oxide nanorods with a length of about 10 μm with diameters ranging from 100 to 200 nm were…
This review addresses the fabrication and properties of novel polyelectrolyte microcapsules, with an emphasis on their mechanical and permeability properties. Ease of preparation through layer-by-layer self assembly, accurate control over wall thickness as well as flexibility in the choice of constituents make these c…
This paper concerns new healthy aspects of clothing. The research studies were undertaken to determine the influence of natural and synthetic fibres, which were covering transiently the forearm muscles on the activity of motor units in these muscles. The electrophysiological parameters of motor units were measured wit…
Abstract Position of the main optical absorption band (Q-band) in electronic spectra of some trans-[M(Pc)L2]k (Pc = substituted or unsubstituted phthalocyaninate, M = Co(III), L = CN−, k = −1; M = Sn(IV), L = Cl−, k = 0; M = Sb(V), L = Cl−, k = +1) complexes depends only on the refractive index of the solvents, indica…
The phase diagram of prolate and oblate particles in the restricted orientations approximation (Zwanzig model) is calculated. Transitions to different inhomogeneous phases (smectic, columnar, oriented, or plastic solid) are studied through minimization of the fundamental measure functional (FMF) of hard parallelepiped…
Abstract Summary: This work presents the first synthesis of a new polymer obtained by catalytic addition of the SiH groups of a poly[methyl(H)silane‐ co ‐methylphenylsilane] backbone to an N ‐(allyl)cycloimmonium salt. This hybrid polymer was characterized by spectroscopic analysis, thermogravimetric analysis and gel…
The present article focuses on theoretical elucidation of possible effect of mechanical deformation on spatio-temporal emergence of unusual polymer morphology subjected to quiescent isothermal crystallization conditions. The present theory developed is based on a phase field model consisted of non-conserved time depen…
A new low dielectric constant (k) material suited to electronic materials applications was developed using hollow keratin fibers (HF) and chemically modified soybean oil. High-speed microelectronics is facilitated by preventing the “rubber necking,” or slow-down of electrons on the printed wires through the use of low…
Abstract Summary: The effectiveness of some thermoplastic elastomers grafted with maleic anhydride (MA) or with glycidyl methacrylate (GMA) as compatibilizer precursors (CPs) for blends of low density polyethylene (LDPE) with polyamide‐6 (PA) has been studied. The CPs were produced by grafting different amounts of MA…
Progress is reported on several questions that bedevil understanding of granular systems: (i) are the stress equations elliptic, parabolic or hyperbolic? (ii) how can the often-observed force chains be predicted from a first-principles continuous theory? (iii) How to relate insight from isostatic systems to general pa…
We have carried out shear-deformation simulations on amorphous Mg-Cu systems at zero temperature and pressure, containing 2048-131072 atoms. At the largest size a smooth stress-strain curve is obtained with a well-defined flow stress. In the smallest system there are severe discontinuities in the stress-strain curve c…
We use the density-functional theory to calculate the total energy of mixed crystals (Ga,Mn)As with a small concentration of various donors. We find that the formation energy of Mn depends strongly on the partial concentrations of Mn in the substitutional and interstitial positions, and on the concentration of other d…