Materials Literature
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In an experiment on binary alloys directionally solidifying from below, Sample & Hellawell (1984) showed that the plume convection can be successfully prohibited by rotating the cooling tank around an inclined axis. In the present paper we interpret their experimental observation by an analytical approach. Results…
Multi-material Eulerian methods were originally developed to solve problems in hypervelocity impact. They have proven to be useful for many other problems involving high-strain rates such as the dynamic compaction of a powder and high-speed machining. An implicit formulation has been developed to extend the range of a…
The structures and UV absorption spectra of (AgBr) n clusters ( n = 1−9) are investigated in both the gas phase and in a dielectric medium. The structures of clusters were determined at the B3P86 level using a moderate size basis set with full geometry optimization. For clusters with n = 1−6, extensive searches of the…
The modification of layered transition metal dichalcogenides through intercalation is reviewed, with special emphasis on in situ intercalation with alkali metals. Experimental results obtained using photoelectron spectroscopy, low-energy electron diffraction, scanning tunneling microscopy and transmission electron mic…
We present the first ab initio density functional theory study of the oxygen-terminated Cr 2 O 3 (0001) surface within the local spin-density approximation (LSDA). We find that spin plays a critical role for even the most basic properties of Cr 2 O 3, such as the structure and mechanical response of the bulk material.…
We present a three-dimensional (3D) analysis of subwavelength diffractive optical elements (DOE's), using the finite-difference time-domain (FDTD) method. To this end we develop and apply efficient 3D FDTD methods that exploit DOE properties, such as symmetry. An axisymmetric method is validated experimentally and is…
The reversible partitioning of molecules between immiscible phases, such as in solvent extraction, is usually controlled by chemical composition of one or both phases, temperature, or pH. An additional means for controlling the equilibrium distribution of a solute between phases, the use of light and suitable photochr…
Single crystals of [Ag(CN) 2 - ]/NaCl and [Ag(CN) 2 - ]/KCl show luminescence spectra that change drastically with temperature. The major luminescence band at 12 K is a UV emission at about 315 nm. Blue-green emissions in the 400−520 nm region appear upon an increase in temperature to 80 K. A further increase in tempe…
Magnetic coupling constants J for the complete structures of heterobinuclear compounds GdCu(OTf) 3 (bdmap) 2 (H 2 O)·THF ( 1, Gd III Cu II ), [Gd(C 4 H 7 ON) 4 (H 2 O) 3 ][Fe(CN) 6 ]·2H 2 O ( 2, Gd III Fe III ), and [Gd(C 4 H 7 ON) 4 (H 2 O) 3 ][Cr(CN) 6 ]·2H 2 O ( 3, Gd III Cr III ) have been calculated by the combin…
The adsorption behavior of 1,3-propanedithiol (1,3-PDT) on a colloidal gold surface has been investigated by means of surface-enhanced Raman scattering (SERS). 1,3-PDT chemisorbed dissociatively on gold as a monothiolate. Moreover, we could clearly identify the S−S stretching band that reveals the formation of multila…
We report the normal stresses in a non-Brownian suspension in plane Couette flow determined from Stokesian Dynamics simulations. The presence of normal stresses that are linear in the shear rate in a viscometric flow indicates a non-Newtonian character of the suspension, which is otherwise Newtonian. While in itself o…
We study the origin of the structure in the spin-polarized electron energy loss spectroscopy (SPEELS) spectra of ferromagnetic crystals. Our study is based on a 3d tight-binding Fe model, with constant onsite Coulomb repulsion U between electrons of opposite spin. We find it is not the total density of Stoner states a…
Molecular dynamics and morphology in the blends of a network-forming reactive polymer and an amphiphilic block copolymer were examined as a function of the advancement of chemical reactions. In the blends containing a triblock copolymer, both microscopic (domains of the order of micrometers) and nanoscopic (domains of…
We have melt quenched a series of Ga substituted Bi 2- x Ga x Sr 2 Ca 2 Cu 3 O 10+ y samples with the compositions with x = 0.2, 0.4, 0.6, 0.8 and 1.0. Microstructure, thermal properties including crystallization activation energy, magnetic and superconducting properties were investigated. We have found that Ga 3+ ion…
The crystal structure of SULT2A3 human hydroxysteroid sulfotransferase has been solved at 2.4 A resolution in the presence of 3'-phosphoadenosine 5'-phosphate (PAP). The overall structure is similar to those of SULT1 enzymes such as estrogen sulfotransferase and the PAP binding site is conserved, however, significant…
A statistical procedure is proposed for estimating realistic confidence intervals for the activation energy determined by using an advanced isoconversional method. Nine sets of five thermogravimetric measurements have been produced for the process of gassification of ammonium nitrate at five different heating rates. I…
Simulations show that when low-volume fractions of nanoscale rods are immersed in a binary, phase-separating blend, the rods self-assemble into needle-like, percolating networks. The interconnected network arises through the dynamic interplay of phase-separation between the fluids, through preferential adsorption of t…
We present hard X-ray and neutron diffraction measurements on the polar fluorocarbons HCF3 and H3CF under supercritical conditions and for a range of molecular densities spanning about a factor of ten. The Levesque-Weiss-Reatto inversion scheme has been used to deduce the site-site potentials underlying the measured p…
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSurface Chemistry of Prototypical Bulk II−VI and III−V Semiconductors and Implications for Chemical SensingFazila Seker, Kathleen Meeker, Thomas F. Kuech, and Arthur B. EllisView Author Information Departments of Chemistry and Chemical Engineering, University of WisconsinMad…
ADVERTISEMENT RETURN TO ISSUEPREVNoteNEXTCondensation Model for Cylindrical Nanopores Applied to Realistic Porous Glass Generated by Molecular SimulationHideki Kanda, Minoru Miyahara, and Ko HigashitaniView Author Information Department of Chemical Engineering, Kyoto University, Kyoto 606-8501, Japan Cite this: Langmu…