Materials Literature
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We consider a system where a spherical particle is suspended in a nematic liquid crystal confined between two walls. We calculate the liquid-crystal-mediated potential of mean force between the sphere and a substrate by means of Monte Carlo simulations. Three methods are used: a traditional Monte Carlo approach, umbre…
Biodirected epitaxial nanodeposition of polymers was achieved on a template with an oriented molecular surface. Acetobacter xylinum synthesized a ribbon of cellulose I microfibrils onto a fixed, nematic ordered substrate of glucan chains with unique surface characteristics. The substrate directed the orientation of th…
The infrared and Raman spectroscopic study of pyrrole-2-carboxylic acid (PCA) confirms the formation of the cyclic acid dimer species in the solid state. The molecular structure, vibrational frequencies, and binding energies of cyclic dimers have been also examined using the density functional theory (DFT) at the B3LY…
Ab initio molecular dynamics room-temperature simulations and full relaxation of atomic positions are performed in the study of adsorption sites on the octahedral and tetrahedral surfaces (parallel to the (001) plane) of the kaolinite group of clay minerals. Interactions of water and acetic acid molecules with both su…
Mechanical properties of homopolymers containing either solid spheres, rods, or platelets are compared using a three-dimensional lattice spring model, and thus, the effects of filler geometry on the mechanical behavior of the composite are isolated. In addition, the properties of exfoliated and intercalated nanocompos…
Properties are presented for random and enhanced 〈100〉 orientation SrTiO3 and BaxSr1−xTiO3 (x=0.33, 0.50, and 0.67) films fabricated on base-metal 〈100〉 Ni tapes using a chemical solution deposition approach. Films were crystallized in a reducing atmosphere, which prevented Ni oxidation, but permitted growth of SrTiO3…
By studying the Hall effect in a series of low resistivity Ga1−xMnxAs samples, accurate values for the hole density p, Mn concentration x, and Curie temperature TC are obtained over the range 0.015⩽x⩽0.08. The hole density corresponds to 90% of the Mn concentration at low x, and has a maximum value of 1.0×1027 m−3 whe…
The nonlinear rheological properties of dense suspensions are discussed within simplified models, suggested by a recent first principles approach to the model of Brownian particles in a constant-velocity-gradient solvent flow. Shear thinning of colloidal fluids and dynamical yielding of colloidal glasses arise from a…
The effect of dense grafting on the polymer brush's conformation is studied by small-angle neutron scattering on well-defined branched copolymers. We have determined the persistence length l p of the backbone of poly(chlorovinyl ether) grafted with polystyrene (PCEVE- g -PS) copolymers. In a good solvent, this length…
A general method is described for the electrodeposition of long (>500 μm) nanowires composed of noble or coinage metals including nickel, copper, silver, and gold. Nanowires of these metals, with diameters in the range from 60 to 750 nm, were obtained by electrochemical step edge decoration (ESED), the selective elect…
Isotherms for the adsorption of poly(vinylpyrrolidone) (PVP) and bovine serum albumin (BSA) onto silica have been determined. The adsorption capacity for PVP increased with increasing molecular mass but was independent of pH and ionic strength. The adsorbed layer thickness, δ, was determined from ζ potential measureme…
The response of fullerenes and carbon nanotubes is investigated by representing each carbon atom by its atomic polarizability. The polarization of each carbon atom produces an induced dipole that is the result of the interaction with a given external field plus the mutual interaction among carbon atoms. The polarizabi…
The recent identification of the dysprosium titanate compound $Dy_2 Ti_2 O_7$ as a ``Spin-Ice'', i.e. the spin analog of regular entropic ice of Pauling, has created considerable excitement. The ability to manipulate spins using magnetic fields gives a unique advantage over regular ice in these systems, and has been u…
Binary collision simulations of high-fluence 1 keV Si+ ion implantation into 8-nm-thick SiO2 films on (001)Si were combined with kinetic Monte Carlo simulations of Si nanocrystal (NC) formation by phase separation during annealing. For nonvolatile memory applications, these simulations help to control the size and loc…
Experimental and theoretical studies of fission of doubly-charged Li, Na, and K clusters in the low fissility regime reveal the strong influence of electronic shell effects on the fission products. The electronic entropy controls the quenching of the shell effects and the competition between magic-fragment channels, l…
New copper(II) complexes of the cyclic trinuclear type with 1,2,4-triazole ligands, [Cu(3)(mu(3)-OH)(aaat)(3)(H(2)O)(3)](NO(3))(2).H(2)O [Haaat = 3-acetylamino-5-amino-1,2,4-triazole] (1) and ([Cu(3)(mu(3)-OH)(aat)(3)(mu(3)-SO(4))].6H(2)O)(n) [Haat = 3-acetylamino-1,2,4-triazole] (2), have been prepared and characteri…
Many systems of both theoretical and applied interest display multi-affine scaling at small length scales. We demonstrate analytically and numerically that when vertical discontinuities are introduced into a self-affine surface, the surface becomes multi-affine. The discontinuities may correspond to surface overhangs…
We study the physical properties of MnAs under strain by using accurate first-principles pseudopotential calculations. Our results provide new insight on the physics of strained multilayer that are grown epitaxially on different lattice mismatched substrates and which are presently of interest for spintronic applicati…
An electrochemical etching technique has been developed that provides continuous control over the porosity of a porous silicon layer as a function of etching depth. Thin films with engineered porosity gradients, and thus a controllable gradient in the index of refraction, have been used to demonstrate broadband antire…
We have calculated the complete anisotropic crystal-melt interfacial free energy of aluminum, using molecular dynamics simulations of the interfaces in equilibrium. The interfacial free energy, $\ensuremath{\gamma}(\mathbf{n}^),$ can be expressed in terms of two anisotropic parameters, $\ensuremath{\epsilon}=1.2$% and…