Materials Literature
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A variety of global kinetic models are reviewed, including first-order, n th-order, nucleation, and sequential models as well as models having Gaussian, Weibull, and discrete activation-energy distributions. The important characteristics of these various models are outlined, with guidance in how to select the correct…
This 1998 study introduces the physical principles of how and why crystals grow. The first three chapters recall the fundamental properties of crystal surfaces at equilibrium. The next six chapters describe simple models and basic concepts of crystal growth including diffusion, thermal smoothing of a surface, and appl…
I. FUNDAMENTALS AND GENERAL ASPECTS OF ELECTROCHEMICAL ENERGY STORAGE Thermodynamics and Mechanistics Practical Batteries Global Competition of Primary and Secondary Batteries II. MATERIALS FOR AQUEOUS ELECTROLYTE BATTERIES Structural Chemistry of Manganese Dioxide and Related Compounds Electrochemistry of Manganese O…
A series of chiral enantiomerically pure analogues of ( E )-(2-(4-nitrophenyl)ethenyl)ferrocene ( 2 ), substituted by R ( 3, R = Me; 4, R = CH 2 OH; 5, R = SiMe 3 ), in the 2-position on the cyclopentadienyl ring, were synthesized. Measurements by electric-field-induced second-harmonic generation (EFISH) and calculati…
Interfacial reaction between two immiscible polymers can cause changes in the interfacial morphology. We demonstrated this using an aliphatic amine terminated polystyrene (PS−NH 2 ) and anhydride terminated poly(methyl methacrylate) (PMMA−ah). Interfacial morphologies were recorded using transmission electron microsco…
We report a numerical calculation of the two-photon absorption coefficient of electrons in a binding potential using the real-time real-space higher-order difference method. By introducing random vector averaging for the intermediate state, the task of evaluating the two-dimensional time integral is reduced to calcula…
From relaxation simulations of decoration-based quasicrystal structure models using microscopically based interatomic pair potentials, we have calculated the (usually neglected) phonon-phason coupling constant. Its sign is opposite for the two alloys studied, i-AlMn and i-(Al,Cu)Li; a dimensionless measure of its magn…
A theoretical description of local absorption is proposed in order to investigate spectral variations on a length scale comparable with the extension of the relevant quantum states. A general formulation is derived within the density-matrix formalism including Coulomb correlation, and applied to the prototypical case…
We present a short overview over recent MD simulations of systems of fully flexible polyelectrolyte chains with explicitly treated counter ions using the full Coulomb potential. The main emphasis is given on the conformational properties of the polymers, with a short discussion on counter ion condensation.
We report a revised synthetic procedure based on an electrochemical method for preparing an aqueous solution containing suspended Au nanorods. The mean aspect ratios of the Au nanorods can be experimentally adjusted between 1 and 7. The evolution of the longitudinal surface plasmon bands shows an eminently sensitive d…
Phase equilibria in polymer blends are studied using the polymer reference interaction model (PRISM) theory and expanded Gibbs ensemble (EGE) simulations. The fluctuation theory of Kirkwood and Buff is generalized to polyatomic fluids and used in conjunction with self-consistent PRISM; the formalism discussed here per…
The thermal spin transition in the diluted mixed crystal [Zn1−xFex(6-mepy)3tren](PF6)2 (x=0.00025, (6-mepy)3tren=tris{4-[(6-methyl)-2-pyridyl]-3-aza-3-butenyl}amine) is studied at 1 bar and 1 kbar by temperature-dependent absorption spectroscopy. From thermodynamic analysis of the high-spin (HS) fractions, values for…
Dielectric measurements of water mixtures of ethylene glycol oligomer (EGO) with 1–6 repeat units were carried out in the frequency range of 100 MHz–30 GHz at 25 °C. One relaxation process due to water and EGO was observed for each mixture. If the number of repeat units of EGO is larger than three, the water mixtures…
The two-state valence-bond charge-transfer (VB-CT) model for π-conjugated push–pull molecules is analyzed to yield several parameter-independent relations between vibrational and electronic hyperpolarizabilities. Ab initio computational tests show that these relations are not satisfied. As a byproduct of the ab initio…
Multilayer thin films composed of a positively charged protein and cationic polymer layers can be prepared on a solid surface against their electrostatic force of repulsion, by depositing avidin and biotin-labeled polymers [poly(ethyleneimine) (PEI), poly(allylamine) (PAA), or poly(amidoamine) (PAMAM) dendrimer] alter…
The principal mechanisms of Auger recombination of nonequilibrium carriers in semiconductor heterostructures with quantum wells are investigated. It is shown for the first time that there exist three fundamentally different Auger recombination mechanisms of (i) thresholdless, (ii) quasi-threshold, and (iii) threshold…
We have studied the structure and free energy landscape of a semiflexible lattice polymer in the presence of the surface of a polymer crystal. At low temperatures coexistence of two-dimensional integer-folded crystals is observed. As the temperature is increased there is a transition from these crystalline configurati…
CdS microcrystals of various sizes embedded in a germanium dioxide glass matrix have been studied by Raman scattering and optical absorption under high pressure up to about 9 GPa. Structural phase transition of the CdS microcrystals from wurtzite to rock salt phase was observed at a pressure higher than 6 GPa, which i…
The vibrational behaviour of vacancies in bcc metals is discussed with the use of the Green function method. In particular the local densities of states of the first and second neighbours of the vacancy, the atoms most affected by the defect, in , Mo and W have been calculated. The local density of states of the first…
Blue, green and red up-conversion luminescences at around 490, 545 and 650 nm, which result from the , and transitions, respectively, were observed in co-doped -based fluoride glasses under 800 nm excitation. Among these up-conversion luminescences, the green emission was extremely strong and the blue and red emission…