Materials Literature
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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…
Abstract Polyelectrolyte complex based on chitosan and acrylic acid monomer by photoinitiated free‐radical polymerization in the absence of crosslinker showed a large transition in swelling in response to changes in pH of surrounding medium. Their ability to swell arises from polyelectrolyte interactions and molecular…
The novel silver(I) coordination polymer with 2,5-bis(4‘,5‘-bis(methylthio)-1‘,3‘-dithiol-2‘ylidene)-1,3,4,6-tetrathiapentalene (TTM-TTP), [Ag(TTM-TTP)(CF3SO3)]n (1), which consists of 1-D waving chains, was synthesized and characterized. Polymer 1 can be also regarded as a 3-D supramolecular network formed via many s…
Abstract The hydration number (n) of NMMO hydrates has a significant effect on the rheological properties and phase of the cellulose solutions in the hydrates. The physical properties of the lyocell fibers spun from the cellulose solutions in NMMO hydrates with different values of n were investigated relative to the p…
The hydrogenation of 1-butene and 1,3-butadiene has been carried out over a series of dielectric-oxide-supported nickel catalysts at temperatures ranging from 60 to 120 °C and atmospheric pressure. The catalytic activity and selectivity of these systems were found to be extremely sensitive to the nature of the support…
Sucrose crystal growth from stagnant sucrose syrups in thin films was monitored by videomicroscopy at different temperatures and concentrations in order to obtain sucrose crystal growth rates as a function of sucrose total solids at four temperatures (40, 55, 70, and 82 °C). Total solids were varied from 70% to 95%, c…
Genetic algorithms (GA) were used to solve one of the multidimensional problems in computational chemistry, the optimization of force field parameters. The correlation between the composition of the GA, its parameters (p(c), p(m)) and the quality of the results were investigated. The composition was studied for all co…