Materials Literature
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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…
We use Brownian dynamics (BD), molecular dynamics, and dissipative particle dynamics to study the phase behavior of diblock copolymer melts and to determine if hydrodynamics is required in the formation of phases with greater than one-dimensional periodicity. We present a phase diagram for diblock copolymers predicted…
In this article we present experimental results demonstrating an approach to controlling the size and spatial patterning of defect domains in a smectic liquid crystal (LC) by geometric confinement in surface-modified microchannels. By confining the LC 4'-octyl-4-cyanobiphenyl in mum-sized rectangular channels with con…
The prominent Debye-type but non-Arrhenius dielectric relaxation is a feature common to many monohydroxy alcohols in their liquid state. Although this exponential process is often considered to reflect the primary structural relaxation, only a faster, smaller, and nonexponential relaxation peak correlates with viscous…
The current status of research in sorption properties of carbon nanotubes (CNTs) is reviewed. The structural peculiarities of CNTs, determining their sorption characteristics, are considered. The mechanisms of sorption of gaseous and condensed substances by such structures are analyzed. Special attention is paid to th…
The extraordinary characteristics of carbon nanotubes make them a promising candidate for applications in microelectronics. Catalyst-mediated chemical vapor deposition growth is very well suited for selective in-situ growth of nanotubes compatible with the requirements of microelectronics technology. This deposition m…
We present an ab initio study of the recently discovered superconductivity of boron doped diamond within the framework of a phonon-mediated pairing mechanism. The role of the dopant, in substitutional position, is unconventional in that half of the coupling parameter lambda originates in strongly localized defect-rela…
We study a two-dimensional gas of inelastic smooth hard dimers. Since the collisions between dimers are dissipative, being characterized by a coefficient of restitution $α<1$, and no external driving force is present, the energy of the system decreases in time and no stationary state is achieved. However, the resultin…
For hexagonal nets, descriptive of {111} fcc surfaces, we derive from combinatoric arguments a simple, low-temperature formula for the orientation dependence of the surface step line tension and stiffness, as well as the leading correction, based on the Ising model with nearest-neighbor (NN) interactions. Our formula…
We discus existent conflicts between experimentally measured and theoretically calculated melting curves of Mo, Ta, and W. By assuming that vacancy formation plays a fundamental role in the melting process, an explanation for the measured melting curves is provided. Furthermore, we show that the Lindemann law fits wel…