Materials Literature
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We present a study of the magnetoresistance, the specific heat and the magnetocaloric effect of equiatomic $RET$Mg intermetallics with $RE = {\rm La}$, Eu, Gd, Yb and $T = {\rm Ag}$, Au and of GdAuIn. Depending on the composition these compounds are paramagnetic ($RE = {\rm La}$, Yb) or they order either ferro- or ant…
Hollow silica particles with mesoporous walls (see Figure) are synthesized from solution by co-assembly of silica with cationic fluorinated surfactants. The particles resemble vesicles, but retain wall patterns, indicating that they do not form from silica-coated bilayers but by the co-assembly of silica with micelles…
Coarse-grained molecular dynamics (CGMD) is a technique developed as a concurrent multiscale model that couples conventional molecular dynamics (MD) to a more coarse-grained description of the periphery. The coarse-grained regions are modeled on a mesh in a formulation that generalizes conventional finite element mode…
Nano-scaled substrate surface roughness is shown to strongly influence the critical current density Jc in YBCO films made by pulse-laser-deposition on the crystalline LaAlO3 substrates consisting of two separate twin-free and twin-rich regions. The nano-scaled corrugated surface was created in the twin-rich region dur…
We present the results of molecular dynamics simulations of odd alkane impurities present within the hexane (even alkane) monolayer. We simulate various temperatures at ca. 3%, 5%, 10%, and 15% impurities of propane, pentane, heptane, nonane, and undecane, each having a low-temperature solid phase belonging to a diffe…
Energy landscape mappings are performed for two different molecular systems under mechanical loads. Barrier heights are observed to scale as $ΔU\simδ^{3/2}$, where $δ$ is a residual load. Catastrophe theory predicts that this scaling should arise for vanishing $δ$, however, this region is irrelevant in physical proces…
We present density-functional theory (DFT) and quantum Monte Carlo (QMC) calculations designed to resolve experimental and theoretical controversies over the optical properties of H-terminated C nanoparticles (diamondoids). The QMC results follow the trends of well-converged plane-wave DFT calculations for the size de…
Heterometallic molecular chromium wheels are fascinating new magnetic materials. We reexamine the available experimental susceptibility data on MCr7 wheels in terms of a simple isotropic Heisenberg Hamiltonian for M=Fe, Ni, Cu, and Zn and find in that FeCr7 needs to be described with an iron-chromium exchange that is…
Static susceptibility of kappa-[(BEDT-TTF)1-x(BEDSe-TTF)x]2Cu[N(CN)2]Br alloys with the BEDSe-TTF content near the border-line of ambient pressure superconductivity (x~0.3) has been measured as a function of temperature, magnetic field, and pressure. A non-monotonic pressure dependence is observed for both the superco…
Aligned arrays of ultrathin, high-quality ZnO nanotubes (see Figure) have been synthesized via hydrothermal growth methods on Si that has been pre-coated with a thin film of ZnO. The nanorods are single-crystalline, with typical wall thicknesses and outer diameters of 5–15 and 20–40 nm, respectively. Annealing the arr…
Photoactivated template-based synthesis of fluorescent Ag nanoclusters in the interior of microgel particles has been demonstrated. Photoluminescence intensity and emission wavelength varies with the time of photoactivated synthesis. Optical properties of the photogenerated Ag nanoclusters strongly depend on the acidi…
Line integral forms for the elastic field of dislocations in anisotropic, multilayer materials are developed and utilized in Parametric Dislocation Dynamics (PDD) computer simulations. Developed equations account for interface image forces on dislocations as a result of elastic modulus mismatch between adjacent layers…
The use of metal 2D subwavelength structures (SWSs) is a promising solution for all those applications where a selective emission from a thermal source is desirable, e.g., photovoltaic and blackbody emission. The investigation of the SWS's photonic bandgap properties is challenging, especially for the infrared and vis…
Halopyrroles, N-substituted 2-halopyrroles were prepared by halogenation of N-substituted pyrroles with NBS, NCS, or surfuryl chloride. N-Substituted 3-halopyrroles were synthesized by acid-catalyzed thermal and photochemical isomerization reactions of N-substituted 2-halopyrroles. Both the thermal and photochemical r…
The intense research activity in the field of nanoparticles is motivated by the search for new materials in order to further miniaturize electronic devices, as well as by the fundamental question of how molecular electronic properties evolve with increasing size in this intermediate region between molecular and solid-…
The Ln(III) complexes with picrate ligand, <TEX>$[Sm(Pic)_2(H_2O)_6]Pic{\cdot}6H_2O$</TEX>, 1, and <TEX>$[Ho(Pic)(H_2O)_7](Pic)_2{\cdot}3H_2O$</TEX>, 2, have been synthesized and their crystal structures are analyzed by X-ray diffraction methods. Complex 1, crystallizes in the monoclinic <TEX>$P2_1/n$</TEX> space grou…
In the second part of our study, a rigorous mathematical model was developed and simulated using Parsival for the gas antisolvent recrystallization process using phenanthrene−toluene−carbon dioxide as a model system, This model accounts for the governing physical phenomena, i.e., the thermodynamics of near-critical so…
Mesoporous solid solutions of anatase-based titanium-vanadium oxides were synthesized from aqueous solutions. The V/Ti ratio was determined by the composition of the deposition solution, while the morphology and nanoscale porosity were controlled using micelles of the surfactants cetyltrimethylammonium bromide (CTAB),…
Large-quantity single-crystal SnO(2) nanowires coated with quantum-sized ZnO nanocrystals (nc-ZnO/SnO(2) nanowires) were directly synthesized by thermal evaporation of SnO powder and a mixture of basic ZnCO(3) and graphite powders. A common stainless steel mesh was used to collect the products. The microstructure and…
In this study the micronization of phenanthrene from toluene was studied using the gas antisolvent (GAS) recrystallization process. A systematic investigation of the influence of the key GAS process parameters, antisolvent addition rate (1, 20, 50, and 100 mL/min), temperature (25, 45, 55, and 65 °C), solute concentra…