Materials Literature
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We predict properties of triplet excited states in single-walled carbon nanotubes (CNTs) using a time-dependent density-functional theory (TD-DFT). We show that the lowest triplet state energy in CNTs to be about 0.2-0.3 eV lower than the lowest singlet state energies. Like in pi-conjugated polymers, the lowest CNT tr…
A borondipyrromethene (bodipy) dye is equipped with a 4-pyridine residue attached via the meso position. The strong fluorescence inherent to this class of dye is extinguished on protonation of the pyridine N atom. For the corresponding N-methylpyridinium derivative, fluorescence from the dye fragment is also extensive…
A polyaniline-based, electron-conducting, glucose-permeable, redox hydrogel was formed in one step at pH 7.2 by cross-linking polymer acid-templated polyaniline with a water-soluble diepoxide, poly(ethylene glycol diglycidyl ether). Coimmobilization of glucose oxidase in the hydrogel, by co-cross-linking in the same s…
Thrombosis and intimal hyperplasia are the principal causes of small-diameter vascular graft failure. To improve the long-term patency of polyurethane vascular grafts, we have incorporated both poly(ethylene glycol) and a diazeniumdiolate nitric oxide (NO) donor into the backbone of polyurethane to improve thromboresi…
A self-templated approach has been developed for the synthesis of TiO2 microcapsules with tunable size and wall thickness by heating sol-gel derived TiO2 microspheres with poly(acrylic acid) (PAA) in a diethylene glycol (DEG) solution. PAA plays a crucial role in the formation of microcapsules by crosslinking the surf…
We have synthesized nanoparticles of hexagonal CdS in the diameter range 3-13 nm by the reaction of cadmium acetate dihydrate with thioacetamide in imidazolium [BMIM]-based ionic liquids. We have obtained three different particle sizes of CdS by changing the anion of the ionic liquid. Addition of trioctylphosphine oxi…
We have derived an equation of motion for coarse-grained particles by using a projection operator. Because the derived coarse-grained equation is based on microscopic description, it can be the basis for models of various coarse-grained simulations. We show that by substitution of random forces into fluctuating forces…
Order(N) Tight-Binding Molecular Dynamics (TBMD) simulations are performed to investigate the thermal stability of (10,10) metallic Single-Walled Carbon Nanotubes (SWCNT). Periodic boundary conditions (PBC) are applied in axial direction. Velocity Verlet algorithm along with the canonical ensemble molecular dynamics (…
We present a simple unifying model for crystallization and melting temperatures by showing that homogeneous nucleation and phase transformations driven by thickening of pre-existing surface layers are limiting conditions of the more general heterogeneous nucleation case. Furthermore, to a first approximation all these…
We report a structural and thermodynamic study of the "stuffed spin ice" material Ho2TiO5 (i.e., Ho2(Ti1.33Ho0.67)O6.67), comparing samples synthesized through two different routes. Neutron powder diffraction and electron diffraction reveal that the previously reported defect fluorite phase has short-range pyrochlore…
Phonon transmission across epitaxial interfaces is studied within the lattice dynamic approach. The transmission shows weak dependence on frequency for the lattice wave with a fixed angle of incidence. The dependence on azimuth angle is found to be related to the symmetry of the boundary interface. The transmission va…
We report a molecular dynamics simulation of melting of tungsten (W) nanoparticles. The modified embedded atom method (MEAM) interatomic potentials are used to describe the interaction between tungsten atoms. The melting temperature of unsupported tungsten nanoparticles of different sizes are found to decrease as the…
Experimental results for covalent glasses have highlighted the existence of a self-organized phase due to the tendency of glass networks to minimize internal stress. Recently, we have shown that an equilibrated self-organized two-dimensional lattice-based model also possesses an intermediate phase in which a percolati…
Mechanisms for the uptake and transport of carotenoids, essential nutrients for humans, are not well understood in any animal system. The Y (Yellow blood) gene, a critical cocoon color determinant in the silkworm Bombyx mori, controls the uptake of carotenoids into the intestinal mucosa and the silk gland. Here we pro…
Dynamic magnetic susceptibility, $χ$, was studied in several intermetallic materials exhibiting ferromagnetic, antiferromagnetic and metamagnetic transitions. Precise measurements by using a 14 MHz tunnel diode oscillator (TDO) allow detailed insight into the field and temperature dependence of $χ$. In particular, loc…
When enemies become friends: Hierarchical self-assembly, through the concerted use of different forces that dominate on distinct length scales, allows the generation of functional supramolecular architectures with a high degree of order on both the nano- and macroscopic scales, paving the way towards their application…
Magnetic nanoparticles with Neel surface anisotropy, different internal structures, surface arrangements and elongation are modelled as many-spin systems. The results suggest that the energy of many-spin nanoparticles cut from cubic lattices can be represented by an effective one-spin potential containing uniaxial and…
We have first used the aquesous KMnO4 solutions to de-intercalate and oxideze gamma-phase of Na0.7CoO2 and successfully form the superconductive phase of cobalt oxyhydrate hydrates (Na,K)xCoO2.yH2O with Tc=3.2-4.6K based on the magnetization measurements. The higher molar ratio of KMnO4/Na used to treat Na0.7CoO2 resu…
A structurally fascinating Keplerate magnetic cluster featuring an icosidodecahedron of Ni(II) ions encapsulating a dodecahedron of La(III) ions was assembled under hydrothermal conditions starting with La(NO 3 ) 3, Ni(NO 3 ) 2, and iminodiacetic acid. The cage-like arrangement of the two distinct sets of metal ions m…
Abstract Nanotechnology has become in recent years a topic of great interest to scientists and engineers, and is now established as prioritized research area in many countries. The reduction of the size to the nanometer range brings an array of new possibilities in terms of material properties, in particular with resp…