Materials Literature
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Long-range order (LRO) is one of the most successful descriptors in relating the three-dimensional structures of proteins with their folding rates. LRO highlights the importance of long-range contacts (residues that are far in sequence and closer in the 3D structure) in determining the folding rates of proteins across…
Calculation of the tunneling magnetoresistance (TMR) of an Fe/Ag/MgO/Fe(001) magnetic junction is reported. The magnetoresistance is determined without any approximations from the real-space Kubo formula using tight-binding bands fitted to an ab initio band structure. It is shown that the calculated TMR oscillates as…
The intumescent flame-retardant system of acrylonitrile-butadiene-styrene (ABS) copolymer/polyamide 6 (PA6)/styrene-maleic anhydride (SMA) alloys (ratio 80/20/6) with ammonium polyphosphate (APP) was evaluated by the limiting oxygen index (LOI) and UL-94 tests. Furthermore, the different effects of various synergistic…
A plasmonic metamaterial is proposed for which an array of subwavelength apertures is pierced into a metallic foil whose one flat surface has been made with periodic rectangle holes of finite depth. Designed surface plasmons sustained by the holes are explored when the size and spacing of the holes are much smaller th…
Blends of PLA and linear low-density polyethylene (LLDPE) were compatibilized with glycidyl methacrylate (GMA)–grafted poly(ethylene-octene) copolymer (mPOE). Effects of compatilizer on phase structure of compatibilized PLA/LLDPE were studied by spreading coefficient calculation prediction, scanning electron microscop…
Tungsten is a strong contender for a plasma-facing material in future fusion power plant designs, and the material of choice for the divertor of ITER, due to its high melting point, thermal conductivity, and resistance to sputtering erosion. Sputtering erosion is a major concern for plasma-facing materials because spu…
Using a newly developed relativistic pseudopotential and a series of correlation consistent basis sets for Hf, the ionization energy of HfO and the spectroscopic properties of the HfO(+) cation have been determined in coupled cluster calculations. After accounting for basis set incompleteness, outer-core correlation,…
Observations, experiments and simulations often generate large numbers of snapshots of configurations of complex many-body systems. It is important to find methods of extracting useful information from these ensembles of snapshots in order to document the motion as the system evolves in time. Some of the most interest…
One of the major bottlenecks in many ab initio protein structure prediction methods is currently the selection of a small number of candidate structures for high-resolution refinement from large sets of low-resolution decoys. This step often includes a scoring by low-resolution energy functions and a clustering of con…
Abstract Calorimetric studies were performed on exon 6 in powdered form and in solution [water and 2,2,2‐trifluoroethanol (TFE), a structure‐inducing solvent or cosolvent]. Dynamic dielectric spectroscopy (DDS) analyses were realized in water and 20% TFE. The major role of solvent–peptide organization is evidenced wit…
Abstract Time‐resolved spectroscopy was used to study the dynamics of the photothermal ignition of Al/Fe2O3 metastable intermolecular composites after single short‐pulse laser initiation. The dynamics were recorded in several time domains from nanosecond to microsecond to quantify the dynamics from initial laser excit…
A new approach toward the fabrication of oriented, suspended fibers from the melting of free-standing polymer thin films is presented. Thin films (between 35 and 120 nm) cast via flow coating are melted atop lithographically patterned arrays of pillars to form suspended fibers (from ∼2 to 3 μm in diameter) between pil…
Abstract Segmented sandwich membrane method was used to determine ion‐pairing constants for four cationic sites: tris‐(2,3,4‐dodecyloxy)benzenetrimethylammonium, tris‐(2,3,4‐dodecyloxy)benzenedimethyloctylammonium, tris‐(2,3,4‐dodecyloxy)benzenemethyldioctylammonium, and dimethyldioctadecylammonium with chloride, brom…
The change of storage moduli (G′), loss moduli (G″), zero shear viscosity, and complex viscosity were studied for a series of butene and hexene copolymerized linear low-density polyethylenes (LLDPEs) with various characteristics by investigating the dynamic rheological behaviors. It was found that: (1) the dependence…
Analytical expressions for the current-potential and charge-potential curves of an electrocatalytic process taking place at redox mediator modified electrodes corresponding to the application of cyclic staircase or cyclic sweep potentials are presented. Simple equations for cyclic voltammetry and cyclic voltcoulometry…
We report the synthesis of a tris-cyclometalated iridium complex which emits sky-blue light and its potential use in phosphorescent light-emitting devices. The hybrid meso-structured nanocomposites by sol-gel co-assembly with tetraethyl ortho-silicate and corresponding molecular interactions within mesopores were also…
Abstract Titanium aluminides are promising light weight materials for several high‐temperature applications, e.g., in aero engines but due to their insufficient oxidation resistance at temperatures above roughly 800 °C they cannot be used yet despite of their good mechanical high‐temperature properties. The oxidation…
The surface chemistry of single crystal barium titanate (BaTiO3) has been studied using temperature programmed desorption (TPD). TPD measurements were performed with several probe molecules, including methanol and carbon dioxide. The role of oxygen vacancies in the adsorption and reaction of these molecules was examin…
A series of anatase phase Fe-doped TiO2 nanoparticles are prepared by a modified sol-gel method. Spontaneous Raman spectroscopy is utilized to characterize the crystal structures of these nanoparticles and investigate their structural transformation under the exposure of a 532 nm green laser. The anatase phase of TiO2…
During the 1980s and 1990s, and at the EU level, the Scientific Committee for Food evaluated a number of phthalates that were being used, or were requested for use, as additives in plastics. At this time, peroxisome proliferation was considered as the pivotal effect on which toxicological evaluation of these chemicals…