Materials Literature
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The projection of the eigenfunctions obtained in standard plane-wave first-principle calculations is used for analyzing atomic-orbital basis sets. The "spilling" defining the error in such a projection allows the evaluation of the quality of an atomic-orbital basis set for a given system and its systematic variational…
Optical components are usually classified into diffractive and refractive elements. In this classification, refractive components are defined as elements that are sufficiently described by geometrical optics. For micro-optics this distinction is very often not applicable. Our goal is to understand which parameters con…
The dynamics of foam drainage (free, forced and pulsed) is monitored by the determination of local liquid density using a vertical array of capacitors. Liquid profiles are obtained for various drainage experiments. The merging of two solitary waves is in good agreement with theoretical predictions. Such capacitance me…
The numerical solutions of binary-phase (0, π) gratings for one-dimensional array illuminators up to 32 are presented. Some fabrication errors, which are due to position-quantization errors, phase errors, dilation (or erosion) errors, and the side-slope error, are calculated and show that even-number array illuminator…
Uncooled IR focal plane arrays employ thermal detection mechanisms including the resistive bolometric, pyroelectric, and thermoelectric effects. Readout electronics are incorporated at each pixel. Two thermal isolation structures are possible: hybrid and monolithic. The ultimate limit to the performance is set by temp…
Photoelectron spectroscopy of CuO−2 has been studied at three detachment wavelengths: 532 nm, 355 nm, and 266 nm. Vibrationally resolved spectra for two distinct isomers are observed: the Cu(O2) complex and the copper dioxide molecule. The Cu(O)2 complex has an electron affinity (EA) of 1.503 (10) eV with a ground sta…
Ordering at short-length scales is a universal feature of the glassy state. Experiments on boron oxide and other materials indicate that ordering on mesoscopic-length scales may also be universal. The high-resolution nuclear magnetic resonance (NMR) measurements of oxygen in boron oxide glass presented here provide ev…
A simple method is presented for calculating approximate static and dynamic vibrational hyperpolarizabilities. It involves determining electrical properties in the presence of a static field with and without geometry optimization. This method is readily applicable to all tensor components of a general polyatomic molec…
Various size-consistent approaches to the calculation of molecular hyperpolarizabilities are analyzed based on the double perturbation theory. General equations for the nth-order response property with respect to an external time-independent field are derived on the basis of the Rayleigh–Schrödinger perturbation theor…
Three supramolecular bischromophoric systems featuring zinc(II) and iron(III) porphyrins have been synthesized to evaluate the relative magnitudes of electronic coupling provided by hydrogen, sigma, and pi bonds. Laser flash excitation generates the highly reducing singlet excited state of the (porphinato)zinc chromop…
We develop a lattice gas model for the nonequilibrium dynamics of microemulsions. Our model is based on the immiscible lattice gas of Rothman and Keller, which we reformulate using a microscopic, particulate description so as to permit generalisation to more complicated interactions, and on the prescription of Chan an…
We present a microscopic derivation, without electrodynamical assumptions, of $B(x,y,H(t))$, $M(H(t))$, and $J_c(H(t))$, in agreement with experiments on strongly pinned superconductors, for a range of values of the density and strength of the pinning sites. We numerically solve the overdamped equations of motion % dy…
Abstract The mechanism of radiation vulcanization of natural rubber with 2‐ethyl hexyl acrylate (2EHA) monomer was investigated using electron spin resonance spectroscopy and nuclear magnetic resonance (NMR) spectroscopy. The primary radicals formed in the arcylate molecule were found to abstract the allylic hydrogens…
Abstract There kinds of dimeric aluminates (2DH‐306, 2DH‐324, and 2DH‐335) have been used for surface modification of calcium carbonate (CaCO 3 ) particles. The dimeric aluminates were shown to have an appreciable coupling effect at the interfaces between the light calcium carbonate (L‐CaCO 3 ) and polypropylene (PP)…
Abstract Epoxy functionalized siloxanes (EFS) are a novel class of UV curable monomers that can be rapidly photopolymerized to give transparent coatings and composites. Thin films of these materials have been subjected to low Earth orbit exposure to atomic oxygen (AO) aboard the space shuttle. It was found that UV cur…
The x-ray photoelectron valence band spectrum and x-ray emission valence-band spectra (Ti K _beta_5, Ti L_alpha, O K_alpha) of Bi4Ti3O12 are presented (analyzed in the common energy scale) and interpreted on the basis of a band-structure calculation for an idealized I4/mmm structure of this material.
The S=1/2, nearest-neighbor, kinetic Ising model has been used to model magnetization switching in nanoscale ferromagnets. For this model, earlier work based on the droplet theory of the decay of metastable phases and Monte Carlo simulations has shown the existence of a size dependent spinodal field which separates de…
Following ozone oxidation of polyester microfibers of 3.5 mum average diameter and 0.83 m(2)/g specific area, the fiber surface was subjected to graft polymerization of acrylic acid and subsequently immobilized with serologically active proteins including Staphylococcus aureus protein A, a specific antigen, and a spec…
The effect of pH on the transfer of deuteroporphyrin from dimyristoylphosphatidylcholine (DMPC) unilamellar vesicles to human serum albumin is investigated using a stopped-flow with fluorescence detection. The kinetics of this process allows for the determination of the rate constants for the porphyrin exist from the…
Dethiobiotin synthetase (DTBS) catalyzes the penultimate step in biotin biosynthesis, the formation of the ureido ring of dethiobiotin from (7R,8S)-7,8-diaminononanoic acid (7,8-diaminopelargonic acid, DAPA), CO2, and ATP. Solutions of DAPA at neutral pH readily formed a mixture of the N7- and N8-carbamates in the pre…