Materials Literature
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We investigate a lattice-fluid model of water, defined on a three-dimensional body centered cubic lattice. Model molecules possess a tetrahedral symmetry, with four equivalent bonding arms, aiming to mimic the formation of hydrogen bonds. The model is similar to the one proposed by Roberts and Debenedetti [J. Chem. Ph…
Microstructural length scales are relatively large in typical soldered connections. The microstructure which is continuously evolving is known to have a strong influence on damage initiation and propagation. In order to make accurate lifetime predictions by numerical simulations, it is therefore necessary to take the…
The observed magnetoresistance of single crystalline Gd5Si2Ge2 is negative and strongly anisotropic. The absolute values measured along the [100] and [010] directions exceed those parallel to the [001] direction by more than 60%. First principles calculations demonstrate that a structural modification is responsible f…
The growth of nanocrystalline MoO3 islands on Au(111) using physical vapor deposition of Mo has been studied by scanning tunneling microscopy and low energy electron diffraction. The growth conditions affect the shape and distribution of the MoO3 nanostructures, providing a means of preparing materials with different…
Using cadium oxide (CdO) as the Cd precursor and tri-n-octylphosphine selenide (TOPSe) as the Se source, TOP-capped and TOP/tri-n-octylphosphine oxide (TOPO)-capped CdSe nanocrystals were synthesized without the use of an acid. The synthetic approach involved the addition of a TOPSe/TOP solution into a CdO/TOP solutio…
Heat, along with its destructive effects on enzymes and microorganisms, compared to other food preservation methods, has the added advantage of ensuring food safety and long preservation. However, the less specific effects of heat on food can also be very detrimental. Some heating processes can cause reductions in the nu…
Solid electrolytes with disordered structures may be crystalline or glassy. Their complex ionic conductivity displays a characteristic frequency dependence. Modelling the dynamics of the mobile ions, we have developed the MIGRATION concept, the acronym standing for MIsmatch Generated Relaxation for the Accommodation a…
The intimate mixture of a skeletal gold structure with ZrO2 nanoparticles obtained simply by oxidation of Au(0.5)Zr(0.5) alloy at room temperature turns out to be an efficient catalyst for the selective oxidation of CO in the presence of hydrogen.
While lattice kinetic Monte Carlo (KMC) methods provide insight into numerous complex physical systems governed by interatomic interactions, they are limited to relatively short length and time scales. Recently introduced coarse-grained Monte Carlo (CGMC) simulations can reach much larger length and time scales at con…
We present a detailed computer simulation study of the phase behavior of the Gay-Berne liquid crystal model with molecular anisotropy parameter kappa=4.4. According to previous investigations: (i) this model exhibits isotropic (I), smectic-A (Sm-A), and smectic-B (Sm-B) phases at low pressures, with an additional nema…
The viscoelastic properties of dendrimers of generation 1-4 are studied using nonequilibrium molecular dynamics. Flow properties of dendrimer melts under shear are compared to systems composed of linear chain polymers of the same molecular weight, and the influence of molecular architecture is discussed. Rheological m…
We present tunneling and rattling motions of an off-center guest atom in a cage referring to a clathrate crystal ${\mathrm{La}}_{3}{\mathrm{Pd}}_{20}{\mathrm{Ge}}_{6}$. The elastic constant ${C}_{44}$ of ${\mathrm{La}}_{3}{\mathrm{Pd}}_{20}{\mathrm{Ge}}_{6}$ shows a Debye-type dispersion of around $20\phantom{\rule{0.…
Using molecular graphics software, we designed numerous models of CnN3- (n=1-8). Geometry optimization and calculation on vibration frequency were carried out by the B3LYP density functional method. After comparison of structure stability, we found that the structures of ground-state CN3- and C2N3- are bent chains wit…
Using surface force balance measurements we have established that polystyrene chains bearing three zwitterionic groups have a higher end-group sticking energy than equivalent chains bearing a single zwitterionic group. In a good solvent, polystyrene chains end-functionalized with three zwitterionic groups form brushes…
Image analyzing interferometry is used to study the details of the evolving shapes and coalescence of two condensing drops of 2-propanol on a quartz surface. The measured thickness profiles give fundamental insights into the transport processes within the drops before and after coalescence and the evolution of the coa…
Structural design of donor (i.e., size-quantized CdTe nanoparticle)–acceptor (i.e., water-soluble C60 derivative) systems led to promising layer-by-layer assembled photovoltaic thin films with photon-to-current conversion efficiencies of 5.4%.
This paper presents the results of the self-consistent calculations on the electronic structure of anatase phase of TiO 2 . The calculations were performed using the full potential-linearized augmented plane wave method (FP-LAPW) in the framework of the density functional theory (DFT) with the generalized gradient app…
Abstract Oxygen scavengers are commonly used in packaged foods in Japan and much less so in other developed countries, in spite of the advantages that they offer in maintaining quality and extending shelf‐life. The reason stems from the additional cost involved, and even more so because of the lack of sufficient techn…
It has recently been shown that the most commonly used methods for calculating high-frequency eddy-current loss in round-wire windings can have substantial error, exceeding 60%. Previous work includes a formula based on a parametric set of finite-element analysis (FEA) simulations that gives proximity-effect loss for…
The diffusion of molecules in amorphous water and methanol films has been investigated on the basis of time-of-flight secondary ion mass spectrometry as a function of temperature. The glass-liquid transition of the amorphous water film occurs at 130-145 K as confirmed from the surface segregation of embedded methanol…