Materials Literature
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Using Monte Carlo simulations, we study the phase behaviour of systems with a short-ranged repulsive `shoulder' potential. In analogy to systems with a short-ranged attractive interaction, the shoulder potential leads to an isostructural solid - solid phase transition. We show that the range of interactions for which…
A theory for stable bubble oscillations in high pressure sound fields is presented. It is based on the strong influence of the surface tension on the dynamics of small bubbles and takes into account rectified diffusion and the resonancelike response of small bubbles to very strong acoustic pressure amplitudes. This th…
A technique of carbon film synthesis based on an electrochemical process was developed. A solution of acetylene in liquid ammonia was employed as the electrolyte. Films were deposited at the metallic anode. Two types of films were produced. Films of type I are transparent and fragile, whereas those of type II are blac…
Mass transport through surface electromigration strongly affects the stability and morphology of metal surfaces. Here the problem is treated within a continuum theory which takes full account of the nonlocal coupling between the electromagnetic bulk potential and the surface evolution. Key results of the numerical sol…
A textbook for the advanced undergraduate or graduate student beginning a serious study of X-ray crystallography. It will be of interest both to those intending to become professional crystallographers and to those physicists, chemists, biologists, geologists, metallurgists and others who will use it as a tool in thei…
Eine starke Excitonkopplung , die zur Aufspaltung der Soret‐Bande führt, und nur geringe spektroskopische Änderungen bezüglich der Q‐Bande deuten auf die senkrechte Anordnung der beiden Porphyrinringe im Dimer 1 hin. Diese Verbindung sowie die analogen linearen Tri‐ und Tetramere entstehen durch oxidative Kupplung des…
We examine the density-functional theory of macroscopic insulators, obtained in the large-cluster limit or under periodic boundary conditions. For polar crystals, we find that the two procedures are not equivalent. In a large-cluster case, the exact exchange-correlation potential acquires a homogeneous ``electric fiel…
The stability and electronic properties of composite BxCyNznanotube heterojunctions were studied using both ab initio and semi-empirical approaches. C/BN and BC2N/BN superlattices or isolated junctions were investigated as specific examples of the wide variety of electronic devices that can be realized using such nano…
The electronic structures of the two thermoelectric materials and are studied using density-functional theory with the spin - orbit interaction included. The electron states in the gap region and the chemical bonding can be described in terms of interaction between the atomic p orbitals within the `quintuple' layer. F…
The electrical properties of sisal fiber-low density polyethylene (LDPE) and coir fiber-LDPE composites have been studied. The dielectric constant progressively increases with increase of fiber loading and decreases with increase of frequency in the case of all composites. The dielectric constant of sisal-LDPE composi…
We present a statistical fragmentation study of doubly charged alkali (Li, Na, K) and antimony clusters. The evaporation of one charged trimer is the most dominant decay channel (asymmetric fission) at low excitation energies. For small sodium clusters this was quite early found in molecular dynamical calculations by…
Single wall carbon nanotubes (SWNTs) that are found as close-packed arrays in crystalline ropes have been studied by using Raman scattering techniques with laser excitation wavelengths in the range from 514.5 to 1320 nanometers. Numerous Raman peaks were observed and identified with vibrational modes of armchair symme…
We present a kinetic adsorption model for proteins that accounts for the experimentally observed properties of partial reversibility and surface induced conformational change. Particles (proteins) are modeled as disks that adsorb sequentially and without overlap at random positions onto a surface. Following adsorption…
We have measured the temperature dependence of the infrared bandwidth of several lattice phonons and internal vibrons in natural and 32S isotopically pure orthorhombic sulfur crystals, using a high resolution FTIR interferometer. The experimental data were analyzed in terms of anharmonic phonon–phonon coupling process…
Computer simulation is carried out for studying the microphase separation of a two-dimensional diblock copolymer (DBCP) system under directional quenching. By setting the quenching boundary between the stable and the unstable phase, and shifting the boundary with a constant velocity, the time evolution of the domain m…
The recent fabrication of thin-film helicoidal bianisotropic mediums (HBMs) has created an impetus for understanding their electromagnetic response. Using the Oseen transformation, we have derived a 4×4 matrix ordinary differential equation for oblique (i.e. non–axial) propagation in general linear HBMs. A perturbatio…
This work presents an application of recently developed ideas about how to map real polymer systems onto abstract models. In our case the abstract model is the bond fluctuation model with a Monte Carlo dynamics. We study the temperature dependence of chain dimensions and of the self-diffusion behavior in the melt from…
Crystal structure of zinnwaldite 2M(1) was refined in the Cc space group with R equal to 5.8% and R(w) 7.5%. Its octahedral sheet is hetero-octahedral, with octahedra around M1 and M3 having the same mean cation-anion bond length, whereas the third (around M2) has the mean bond significantly shorter. In terms of elect…
The Rouse–Zimm discrete hydrodynamic model is extended to acyclic macromolecules of any topology, and particular attention is devoted to starlike dendrimers and other symmetric cascade structures. As a first approximation, freely rotating models are built for branched structures by means of appropriate choices of topo…
We have mapped out the complete phase diagram of hard spherocylinders as a function of the shape anisotropy L/D. Special computational techniques were required to locate phase transitions in the limit L/D→∞ and in the close-packing limit for L/D→0. The phase boundaries of five different phases were established: the is…