Materials Literature
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We describe a density functional theory for mixtures of hard sphere (HS) colloids and ideal polymers, the Asakura–Oosawa model. The geometry-based fundamental measures approach which is used to construct the functional ensures the correct behaviour in the limit of low density of both species and in the zero-dimensiona…
The osmotic second virial coefficient, B(22), has become the quantity most widely used in developing a rational understanding of protein crystallization. In this work a novel method of measuring B22 using self-interaction chromatography (SIC) is presented that is at least an order of magnitude more efficient than trad…
Vanadium−cerium oxide catalysts, with different V/Ce atomic ratios, were prepared using vanadyl oxalate (VOC 2 O 4 ) impregnated on ceria (CeO 2 ) as precursors. Subsequently, the freshly prepared solids were calcined under a flow of dried air at different temperatures from 400 to 800 °C. These solids have been charac…
Surface-enhanced Raman scattering spectra of an individual multiwalled carbon nanotube (MWNT) with the innermost diameter ∼1 nm, prepared by hydrogen arc discharge, show a single peak of radial breathing mode and multiple splitting of the tangential stretching G-band modes. Based on Lorentzian line shape analysis and…
The storage capacities of porous materials made up of carbon nanotubes are estimated by Monte Carlo simulations for the specific case of hydrogen in the pressure domain from 0.1 to 20 MPa at temperatures of 293, 150 and 77 K. The use of these materials in devices for hydrogen storage is discussed on the basis of the s…
A delicate control of reaction conditions allows the isolation of several distinctively different iron complexes of tris(pentafluorophenyl)- and tris(2,6-dichlorophenyl)corrole. As long as coordinating ligands are present, the iron(III) complexes are stable in solution. Otherwise they are aerobically oxidized to eithe…
We investigate the yielding and flow of hard-sphere colloidal glasses by combining rheological measurements with the technique of light scattering echo. The polymethylmethacrylate particles used are sufficiently polydisperse that crystallization is suppressed. Creep and recovery measurements show that the glasses can…
We have studied the adsorption of H2O molecules on a single-wall carbon nanotube (NT) using first-principles gradient-corrected density-functional theory. Subsequently, Green’s function-based Landauer–Büttiker multichannel formalism within a tight-binding model is used to calculate the electron transport, and our resu…
We report new results on drainage and coarsening of aqueous foams. We show that these two effects can strongly interfere, enhancing the drainage velocity. Without coarsening, we have performed free-drainage experiments, in which local drainage rates are measured by electrical conductivity and by light scattering techn…
A laser scanning microscope with a thermal spot size of about 4 $μ$m is used to measure a quantity proportional to the rf current density in an operating superconducting co-planar waveguide microwave resonator. The twinning of the LaAlO$_3$ substrate produces a meandering of the current at the edges due to irregularit…
Using equilibrium and nonequilibrium molecular dynamics simulations, we determine the Kapitza resistance (or thermal contact resistance) at a model liquid solid interface. The Kapitza resistance (or the associated Kapitza length) can reach appreciable values when the liquid does not wet the solid. The analogy with the…
Combining He ion irradiation and thermal mobility below 600K, we both trigger and control the transformation from chemical disorder to order in thin films of an intermetallic ferromagnet (FePd). Kinetic Monte Carlo simulations show how the initial directional short range order determines order propagation. Magnetic or…
We have performed an {\it ab initio} study of the electronic structure of two isostructural quantum spin systems, KCuCl$_{3}$ and TlCuCl$_{3}$, which have recently attracted much attention due to their unconventional magnetic properties. Our first-principles analysis shows unambiguously the role of Tl, as opposed to s…
We present first- and second-order Raman spectra of boron-doped multiwalled carbon nanotubes. The Raman intensities are analyzed as a function of the nominal boron concentration. The intensities of both the D mode and the high-energy mode in the first-order spectra increase with increasing boron concentration, if norm…
We consider director configurations of cholesteric liquid crystal (CLC) cells with two plane confining substrates. Exact solutions of the Euler-Lagrange equations for out-of-plane orientations of the easy axes that correspond to inhomogeneous conical structures of CLC director are derived. We study dependence of the C…
Hydrogen storage has been studied in a large variety of activated carbons and activated carbon fibers and a wide range of pressures (up to 70 MPa). The experimental technique used has good reliability, and the experiments performed have a small error and high reproducibility. This seems to be essential to get trustwor…
The microscopic mechanism behind the extraordinary ability of ceria to store, release, and transport oxygen is explained on the basis of first-principles quantum mechanical simulations. The oxygen-vacancy formation energy in ceria is calculated for different local environments. The reversible $\mathrm{C}\mathrm{e}{\ma…
Very low molecular weight polyethylene (average MW 700 g/mole) magnetic nanocomposite particles were synthesized by nonsolvent and temperature induced crystallization along with ultrasonication. The particles are further coated with poly dl-lactic acid to functionalize the polyethylene particles for biomedical applica…
C 4 and C 5 cuts from FCC units can be useful in the preparation of oxygenates such as MTBE, ETBE, and TAME. Removal of the nitriles and diolefins present in these feedstocks is required to avoid poisoning of the etherification catalyst. Technological options include water washing and adsorption for nitriles and selec…
Chain extension reaction using water-soluble chain extenders was investigated with varying carbon number of the chain extenders (ethylene diamine, diaminobutane, and 1,6-hexane diamine) and their feed rates in the preparation of polyurethane dispersions using prepolymer method. The chain extension reaction between res…