Materials Literature
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A classical molecular-dynamics potential for analyzing mechanical deformation in the $\ensuremath{\alpha}\text{\ensuremath{-}}{\mathrm{Fe}}_{2}{\mathrm{O}}_{3}+\mathrm{fcc}\text{\ensuremath{-}}\mathrm{Al}$ material system is developed. The potential includes an embedded atom method cluster functional, a Morse-type pai…
We present a numerical study of the statistical properties of the potential energy landscape of a simple model for strong network-forming liquids. The model is a system of spherical particles interacting through a square-well potential, with an additional constraint that limits the maximum number of bonds Nmax per par…
We report our observation of solution photochemical reactions catalyzed by carbon nanotubes. Addition of sub-millimolar Ag+ ions into a solution of DNA-wrapped carbon nanotubes (DNA-CNT) leads to a strong charge-transfer band in the UV region of the optical absorption spectrum. Light irradiation of the Ag+/DNA-CNT mix…
The values of the unit cell (UC) parameter were measured and elements of the internal structure were determined in polycrystalline diamond films (PDFs) using x-ray diffraction. It was established that the values of the UC parameter were connected with the dislocation densities in mosaic PDF crystallites. The dislocati…
In the current work, we reported a potential approach to obtain thick ceramic films with controllable grain orientation based on magnetic alignment and polymerization techniques. The slurry containing 40 vol% Bi 4 Ti 2.96 Nb 0.04 O 12 (BINT) ceramic powder, monomer, initiator, and catalyst was drop coated on a Pt subs…
A sodium chloride (NaCl) catalyst (0.1 w/w %) lowers the oxidation temperature of graphitized multiwalled carbon nanotubes: MWCNT-20 (diameter: 20-70 nm) and MWCNT-80 (diameter: 80-150 nm). The analysis of the reaction kinetics indicates that the oxidation of MWCNT-20 and MWCNT-80 mixed with no NaCl exhibits single re…
Abstract The aim of this study was to explore the potential use of silk fibroin (SF) as a catalyst support material for phenol hydroxylation reactions. Iron‐substituted silk fibroin fibers were prepared using formic acid at room temperature and characterized using inductively coupled plasma atomic‐emission spectrometr…
Mn-doped YAlO 3 crystals have been characterized by means of optical absorption, photoluminescence, x-ray luminescence and thermoluminescence measurements. The influence of after-growth high-temperature thermal treatments of the crystals in oxidizing and reducing atmosphere as well as the effect of co-doping with Si 4…
The evolution of surface plasmon resonance (SPR) with alternate air and H 2 treatment was investigated for silver nanoparticles on different SiO 2 -based substrates (soda-lime glass, quartz glass and mesoporous SiO 2 ). It has been shown that evolution behaviours on the three substrates are very different. For silver…
Theoretical description of the field emission of electrons from nanoscale objects weakly coupled to the cathode is presented. It is shown that the field-emission current increases in a steplike fashion due to single-electron charging which leads to abrupt changes of the effective electric field responsible for the fie…
An environmentally friendly method and materials study for desalinating inland brackish waters (i.e., coal bed methane produced waters) using a set of ion-exchange materials is presented. This desalination process effectively removes anions and cations in separate steps with minimal caustic waste generation. The anion…
Using first-principles density-functional theory, we calculate the bond strengths between the 12 nearest neighbors in delta plutonium for both pure Pu and a Pu-3.7 at. % Ga alloy. Our results for pure Pu reveal a structure with the monoclinic space group Cm rather than face-centered cubic Fm3m, showing that the anomal…
We have comparatively investigated the photophysics of a series of bis-metal doubly N-confused hexaphyrins(1.1.1.1.1.1) using time-resolved fluorescence, femtosecond transient absorption, two-photon absorption measurements, and geometry-optimized ab initio calculations. Bis-Zn(II) and free-base doubly N-confused hexap…
We report that the rheological transition in a thin lubrication film of dodecane from bulk to high viscosity states as the thickness is decreased is the result of a novel structural transition. Using nonequilibrium molecular dynamics simulations we find that the initial increase in viscosity as the film thins is due t…
Nano‐powders of BaTiO 3 , SrTiO 3 , Ba 0.6 Sr 0.4 TiO 3 (BST64), and a mixture of the composition (BaTiO 3 ) 0.6 (SrTiO 3 ) 04 with particle sizes in the range of 60–80 nm were consolidated by spark plasma sintering (SPS). An experimental procedure is outlined that allows the determination of a “kinetic window,” defin…
Software developed in house in combination with a recently developed method of MALDI-TOF MS enable not only the elucidation of individual chain structures of poly(lactide-co-glycolide), a polymer used extensively in the medical sector, but a full characterization of this copolymer including even its chemical compositi…
A process for transferring carbon nanotube (CNT) arrays from a silicon wafer to an alumina substrate coated with Ag paste is proposed. A current density of up to 325 mA cm −2 at an electric field of 2.4 V µm −1 was achieved. The influence of the patterned size and the length of carbon nanotubes on the field emission p…
Fe 3 O 4 /CdSe/ZnS magnetic fluorescent bifunctional nanocomposites were obtained by depositing heterogeneous semiconductor on magnetic nanoparticles. The structure and properties of the Fe 3 O 4 /CdSe/ZnS nanocomposites were fully characterized by TEM, XPS, XRD, SQUID and PL. The results indicate that the Fe 3 O 4 /C…
In the manufacture of energetic materials including RDX, HMX, CL-20, it is a challenge to obtain the targeted size distribution. Generally blending is costly and regrinding of the crystals increases the defect densities to give rise to increased sensitivity. The ability to predict apriori the size distribution of vari…
The dissociation mechanism of a water molecule at an oxygen vacancy on the MgO(100) surface was studied by using the embedded cluster method at the DFT/B3 LYP level, while the energetic information was refined by using the IMOMO method at the CCSD level. We found that a water molecule initially adsorbs on one of the m…