Materials Literature
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We demonstrate that a strain pseudospin model for martensitic alloys predicts a glass phase in the presence of disorder, consistent with recent experiments on binary and ternary alloys that have established the existence of such a phase above a critical composition. We find that the glass phase, as characterized by th…
Linear and rectangular [n]rotaxanes were synthesized by template-directed clipping of heterocrown ether components onto the dumbbell-shaped molecules containing different dialkylammonium recognition sites. The effect of the structure of the dialkylammonium sites on the clipping efficiency was investigated, and selecti…
In this work, we report a new quantum mechanical:quantum mechanical (QM:QM) method which provides explicit electronic polarization of the high-level region by using the Löwdin atomic charges from the low-level region. This provides an embedding potential which naturally evolves with changes in nuclear geometry. Howeve…
The dark enhancements of diffraction efficiency in single and multiple gratings are investigated theoretically and experimentally in phenanthrenequinone doped poly-(methyl methacrylate) materials. It is demonstrated a possibility to improve holographic characteristics of the material via the enhancement. Nearly 17-fol…
Hormonal regulation of cellular function involves the binding of small molecules with receptors that then coordinate subsequent interactions with other signal transduction proteins. These dynamic, multicomponent processes are difficult to track in cells and even in reconstituted in vitro systems, and most methods can…
The reduction in native oxides on GaAs surface during atomic layer deposition (ALD) of HfO2 using tetrakis-dimethylamino-hafnium precursor was investigated using x-ray photoelectron spectroscopy. The role of the ALD growth temperature on the reaction between surface oxides and precursor was studied. Interfacial oxide…
The local structure around the La(3+) ions in molten LaCl(3) and its mixtures with alkali and alkaline earth chlorides has been investigated by using extended X-ray absorption fine structure (XAFS) and molecular dynamics (MD) techniques. Such mixtures, which are of current technological interest, are known to be therm…
BACKGROUND: Insect cuticle plays essential roles in many physiological functions. During molting and metamorphosis tremendous changes occur in silkworm cuticle where multiple proteins exist and genes encoding them constitute about 1.5% of all Bombyx mori genes. RESULTS: In an effort to determine their expression profi…
Molecular dynamics simulations of nanoscratching processes were used to study the atomic-scale removal mechanism of single crystalline silicon in chemical mechanical polishing (CMP) process and particular attention was paid to the effect of scratching depth. The simulation results under a scratching depth of 1 nm show…
The energy transition from the ground state to the first excited singlet of four organic dye candidates to be used as sensitizers in solar cells, D5, D7, D9, and D11, has been computationally explored and compared to experimental results with TDDFT (B3LYP, ωB97, and ωB97X functionals) and the CIS(D) and SOS-CIS(D) wav…
Open circuit voltage (Voc) of organic photovoltaic devices has been interpreted with either the metal-insulator-metal (MIM) model or the energy offset between highest occupied molecular orbital (HOMO) of the donor and the lowest unoccupied molecular orbital (LUMO) of the acceptor (HOMOD-LUMOA). To elucidate the relati…
The thermal conductivities of thin films of amorphous Si (a-Si) deposited by hot-wire chemical vapor deposition (HWCVD) are measured by time-domain thermoreflectance (TDTR). Amorphous Si samples prepared at the National Renewable Energy Laboratory (NREL) show an anomalous enhancement in thermal conductivity compared t…
The first vapochromic organic crystals are described with respect to their preparation, color change, adsorption/desorption properties, crystal structures, and color-change mechanism. Non-solvatochromic, 1,4,5,8-naphthalene-tetracarboxylic diimide (NDI) derivatives 1 a bearing two pyrrole imine (PI) tethers have been…
Extinction cross-section spectra of split-ring-resonator dimers have been measured at near-infrared frequencies with a sensitive spatial modulation technique. The resonance frequency of the dimer's coupled mode as well as its extinction cross-section and its quality factor depend on the relative orientation and separa…
Thin films of the metastable and elusive ε-Fe2O3 have been epitaxially stabilized on SrTiO3 (111) substrates. The ε-Fe2O3 films present a (001) orientation perpendicular to the substrate and three in-plane domains measuring a few nanometers and showing atomically sharp interfaces. We argue that this domain structure,…
Abstract A new synthetic route to sulfur‐rich polymers has been developed. The alkyne polyhydrothiolations of 4,4′‐thiodibenzenethiol (1) and arylene dipropiolates (2–5) mediated by amines proceed at room temperature in a regioselective fashion, furnishing sole anti‐Markovnikov products of poly(vinylenesulfide)s (P1/2…
Close up: The atomic arrangement of industrial-style MoS2 nanocatalysts can be scrutinized by using single-atom-sensitive electron microscopy (see picture). This technique, which provides an excellent agreement between simulation and experiment, allows element detection in compound materials and permits the type and t…
SiO 2 is the most widely used dielectric material but its growth or deposition involves high thermal budgets or suffers from shadowing effects. The low-temperature method presented here (150 °C) for the preparation of SiO2 by thermal atomic layer deposition (ALD) provides perfect uniformity and surface coverage even i…
OBJECTIVE: The longevity of valved right ventricle to pulmonary artery (RV-PA) conduits is limited due to calcification and degeneration of non-viable structures. Xenografts are commonly used because of the restricted availability of cryopreserved homografts. Tissue-engineered (de-cellularised) pulmonary valves (TEPVs…
The propagation of shock waves normal to (111) in the energetic molecular crystal cyclotrimethylene trinitramine (RDX) has been studied using large-scale molecular dynamics simulations. Partial dislocation loops with Burgers vector 0.16[010] are nucleated homogeneously on (001) at Rankine–Hugoniot shock pressures grea…