Materials Literature
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A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the transfer of an electron at any given ionic configuration (the Marcus energy gap…
This article gives an overview of the available literature on simplified, well defined (quasi-)homogeneous laboratory samples. After more than 50 years of research on superconductivity in Nb3Sn, a significant amount of results are available, but these are scattered over a multitude of publications. Two reviews exist o…
We discuss the four-fold anisotropy of in-plane ferromagnetic resonance (FMR) field $H_r$, found in a square lattice of circular Permalloy dots when the interdot distance $a$ gets comparable to the dot diameter $d$. The minimum $H_r$, along the lattice $<11>$ axes, and the maximum, along the $<10>$ axes, differ by $\s…
We introduce a constrained energy functional to describe dielectric response. We demonstrate that the local functional is a generalization of the long-ranged Marcus energy. Our reformulation is used to implement a cluster Monte Carlo algorithm for the simulation of dielectric media. The algorithm avoids solving the Po…
We study the critical properties of a two--dimensional Ising model with competing ferromagnetic exchange and dipolar interactions, which models an ultra-thin magnetic film with high out--of--plane anisotropy in the monolayer limit. We present numerical evidence showing that two different scenarios appear in the model…
We calculate systematically the absolute volume deformation potential (AVDP) of the ${\ensuremath{\Gamma}}_{8v}$ valence band maximum (VBM) and the ${\ensuremath{\Gamma}}_{6c}$ conduction band minimum (CBM) states for all group IV, III-V, and II-VI semiconductors. Unlike previous calculations that involve various assu…
Much smoother surfaces and significantly improved superconducting properties of relatively thick YBa2Cu3O7 (YBCO) films have been achieved by introducing a multilayered structure with alternating main YBCO and additional NdBCO layers. The surface of thick (1 microm) multilayers has almost no holes compared to YBCO fil…
The theoretical analysis of the process of diffusion of interstitial oxygen atoms and hydrogen molecules in silicon and germanium crystals has been performed. The calculated values of the activation energy and pre-exponential factor for an interstitial oxygen atom Ea(Si) = 2.59 eV, Ea(Ge) = 2.05 eV, D(Si)= 0.28 cm2s-1…
Using different segmental dynamics and relaxation, characteristics of the interface growth is examined in an electrophoretic deposition of polymer chains on a three (2+1) dimensional discrete lattice with a Monte Carlo simulation. Incorporation of faster modes such as crankshaft and reptation movements along with the…
Characteristics of relaxed density profile and conformation of polymer chains are studied by a Monte Carlo simulation on a discrete lattice in three dimensions using different segmental (kink-jump $K$, crank-shaft $C$, reptation $R$) dynamics. Three distinct density regimes, substrate, bulk, and interface, are identif…
The specific heats of three samples of Na0.35CoO2,1.3H2O show an evolution of the superconductivity, and its ultimate disappearance, with increasing sample age. An overall increase in pair-breaking action, which occurs preferentially in an electron band with a small energy gap, produces a shift in the relative contrib…
In this study, ring-opening polymerization (ROP) of epsilon-caprolactone (epsilon-CL) and L-lactide (L-LA) has been performed from cellulose fibers. The hydroxyl groups on cellulose act as initiators in the polymerization, and the polymers are covalently bonded to the cellulose fiber. As an attempt to introduce more a…
The encapsulation or generation of new surfaces that can fix biomolecules firmly without altering their original conformations and activities is still challenging for the utilization of biochemical functions of active biomolecules. Presently, sol–gel chemistry offers new and interesting possibilities for the promising…
Two polyester textiles, conventional polyester and microfiber polyester fabrics, were hydrophobized using a simple, patented water-repellent silicone coating procedure. Water contact angles on these two surfaces are theta(A)/theta(R) = 151 degrees/140 degrees and theta(A)/theta(R) = 170 degrees/165 degrees, respective…
The analytical expressions for both diagonal and off-diagonal ac and dc conductivities of graphene placed in an external magnetic field are derived. These conductivities exhibit rather unusual behavior as functions of frequency, chemical potential, and applied field which is caused by the fact that the quasiparticle e…
Shape-persistent arylene ethynylene macrocycles have attracted much attention in supramolecular chemistry and materials science because of their unique structures and novel properties. In this Review we describe recent examples of macrocycle synthesis by cross-coupling (Sonogashira: aryl acetylene macrocycle or Glaser…
In the footsteps of Liebig and Berzelius: A material first synthesized in 1834, carbon nitride (C3N4), was synthesized in a graphitic mesoporous form by using silica nanoparticles as templates. The resulting electron-rich solid is an active catalyst for the Friedel–Crafts acylation of benzene with hexanoyl chloride. P…
Abstract In its most simple case the tapered round thread of casing or tubing is sealed by a thread compound i.e. a special kind of grease containing solids. To date, dopes that contain lead and other heavy metals, so called API-modified thread compounds, have found widespread use. This is surprising since metal free…
Abstract Water adsorption in many porous optical coatings can cause a detrimental red‐shift in the optical properties. In this study, a porous nanostructured rugate filter is fabricated using the glancing‐angle deposition (GLAD) technique, and rendered insensitive to large changes in ambient humidity by post‐depositio…
High-resolution photoemission spectroscopy was used to study Rh decorated single-walled C nanotubes before and after the exposure to NO2. We found that the metal adatoms form ordered nanocrystallites exhibiting a surface termination close to the (111) oriented crystal. After NO2 uptake at 200K, the thermal evolution o…