Materials Literature
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Abstract The decomposition mechanism of 2‐ethyl‐hexylnitrate (2‐EHN), an important additive to diesel fuel to improve the cetane number, was investigated in solution and in the gas phase. In trans ‐decalin as solvent, an activation barrier for the thermal decomposition of 39 kcal/mol was determined, and thus the decom…
The kinetics of hydroxyapatite (HAP) crystallization, which is thermodynamically the most stable calcium phosphate salt, has been investigated at physicochemically defined physiological conditions. The crystal growth process involved metastable supersaturated solutions, and for the study the constant composition metho…
Diarylethenes having two nitronyl nitroxide radicals at both ends of the molecule with oligothiophene spacers were synthesized. The diradicals underwent photochromic reactions upon alternate irradiation with UV and visible light. ESR spectra of the diradicals reversibly changed with the photochromism. The magnetic int…
Excitation and emission spectra of CdSe single quantum rods with aspect ratios of 2 and 4 were investigated by far-field microscopic technique. Typical spectral linewidths of the rods are less than 60 meV at room temperature. Both excitation and emission of the single rods exhibit strong polarization dependence, indic…
Tetraazamacrocyclic ligands have been prepared in which three of the four nitrogen atoms are functionalised with carboxylate donors and the fourth is alkylated with a para-substituted acetophenone group {–CH2C(O)C6H4–X, where X = H, OMe, NMe2}. The europium(III), gadolinium(III) and (for X = H) terbium(III) complexes…
We report a detailed experimental and theoretical investigation of the Fermi-surface topology of the layered transition-metal dichalcogenide $2H\ensuremath{-}{\mathrm{NbSe}}_{2},$ which undergoes a second-order phase transition into an incommensurate two-dimensional charge-density-wave phase at 33.5 K. High-resolution…
The C $1s$ and N $1s$ core levels of carbon nitrides are composed of several contributions whose assignment is controversial due to the lack of appropriate reference materials and the great variety of configurations of carbon and nitrogen. From the comparison of nitrogen-containing polymeric compounds and solid carbon…
Proteins directly control the nucleation and growth of biominerals, but the details of molecular recognition at the protein-biomineral interface remain poorly understood. The elucidation of recognition mechanisms at this interface may provide design principles for advanced materials development in medical and ceramic…
We investigate the anomalous dynamics of unentangled polymer melts. The proposed equation of motion formally relates the anomalous center-of-mass diffusion, as observed in computer simulations and experiments, to the nature of the effective intermolecular mean-force potential. An analytical Gaussian-core form of the p…
Thermal expansion coefficient in single-walled carbon nanotube bundles was determined as $(\ensuremath{-}0.15\ifmmode\pm\else\textpm\fi{}0.20)\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}5} (1/\mathrm{K})$ for the tube diameter and $(0.75\ifmmode\pm\else\textpm\fi{}0.25)\ifmmode\times\else\texttimes\fi{}{10}^…
Mechanism for acceleration of phase separation in Fe-base ternary alloys was investigated with use of a model based on the Cahn-Hilliard equation. Behavior of the minor element in an Fe-base ternary alloy along the trajectory of the peak of the major element is dependent on the sign of the second derivative of the che…
A cyclic dodecanuclear nickel complex is the first single molecule magnet based on nickel(II) centres; the material is also the highest spin molecule to show resonant quantum tunnelling of magnetisation.
We present and discuss the results of calculations of ${\mathrm{SrTiO}}_{3}$ (100) surface relaxation and rumpling with two different terminations (SrO and ${\mathrm{TiO}}_{2}).$ These are based on ab initio Hartree-Fock method with electron correlation corrections and density functional theory calculations with diffe…
The detailed conformational analysis of a polymeric system containing a benzene inclusion is presented. Monte Carlo simulations of several polymeric systems, based on polyethylene, PE, have been used in order to investigate the structural perturbation induced in the polymeric matrix by the presence of the benzene mole…
NMR, EPR, and bulk susceptibility measurements were performed in the perovskite-related layered compound ${\mathrm{SrNbO}}_{3.41}.$ We determined ${}^{93}\mathrm{Nb}$ NMR spectra, spin-spin relaxation rates ${1/T}_{2}$ and spin-lattice relaxation rates ${1/T}_{1}$ down to 600 mK. From the spin-lattice relaxation ${1/T…
We analyze the structure and dynamics of semiconducting liquid GeSe using ab initio molecular-dynamics simulations. We show the local order of the liquid to be close to that of the low-temperature crystalline phase, \ensuremath{\alpha}-GeSe. In particular, we show that the Peierls distortion, which defines the \ensure…
Abstract The surface free energies of various polyester surfaces have been determined from contact angle measurements using several liquid types. The geometric mean, the harmonic mean, and Fowkes' methods for obtaining the components of surface free energy have been compared for poly( L ‐lactic acid) (PLLA), poly( DL…
The structures of ternary blends composed of a nearly symmetric poly(styrene- b -isoprene- b -dimethylsiloxane) (SID) triblock copolymer (volume fractions of S/I/D = 0.20/0.59/0.21, M n = 40 000 g/mol) and equal volume fractions of low-molecular-weight polystyrene ( M n = 2360 g/mol) and poly(dimethylsiloxane) ( M n =…
Considering that phenanthrene (Phe) is one of the main pollutants in the waste flue gases from organic material combustion, the aim of this paper is to examine the use of carbon materials to remove low concentrations of Phe from a hot exhaust gas stream as a function of its moisture content. Adsorption isotherms were…
Abstract The production of porous polymeric particles is attractive for a large number of applications and can be achieved by various techniques. Although numerous production schemes exist for glassy polymers, difficulties arise for soft, rubbery materials that need a chemical crosslinking step, such as elastomers. Th…