Materials Literature
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A simulated annealing method was used to study the minimum energy configurations of ${\mathrm{C}}_{60}$ molecules inside carbon nanotubes. Simulations for over 50 nanotubes with radii from 6.27 \AA{} to 13.57 \AA{} showed that ten different phases exist in this size range. Both chiral and achiral phases were found. Th…
The reaction of manganese acetate with octacyanotungastate in an aqueous solution of concentrated acetic acid gives two new three-dimensional cyano-bridged manganese(II)-tungstate(V) bimetallic assemblies, [Mn(II)(2)(H(2)O)(2)(CH(3)COO)][W(V)(CN)(8)].2H(2)O (1) (tetragonal space group I4/mcm, a = b = 11.9628(9) A, c =…
We investigate the spatially heterogeneous dynamics in the extended simple point charge model of water using molecular dynamics simulations. We relate the average mass n* of mobile particle clusters to the diffusion constant and the configurational entropy. Hence, n* can be interpreted as the mass of the "cooperativel…
Recording parameters such as crystallization rate, archival life stability and media noise have been studied for phase-change optical discs based on doped Sb–Te materials. It has been found that the crystallization rate can be tuned easily by varying the Sb/Te ratio or the dopant atom; higher crystallization rates are…
Response surface methodology (RSM) was applied to predict optimum conditions for microwave-assisted extraction-a MAP technology-of saponin components from ginseng roots. A central composite design was used to monitor the effect of ethanol concentration (30-90%, X(1)) and extraction time (30-270 s, X(2)) on dependent v…
Abstract A novel process was developed to prepare electrically conducting maleic anhydride grafted polypropylene ( g PP)/expanded graphite (EG) nanocomposites by solution intercalation. The conducting percolation threshold at room temperature (Φ c ) of the nanocomposites was 0.67 vol %, much lower than that of the con…
We have investigated magnetic microstructures of magnetoresistive La0.7Sr0.3MnO3 (LSMO) thin films. Magnetic images are strongly dependent on structural strain induced by the substrates. The LSMO film on SrTiO3 dominated by tensile stress effect displays a feather-like pattern, whereas LSMO films on LaAlO3 and NdGaO3…
We propose and develop a model as an attempt to describe the local mechanism of mechanical alloying. This model is based on the observation of global parameters, such as the volumes of the various phases present in the material, and their transformations during the process. The model is applied to milled Fe-Cu and Fe-…
Both photochromic and unprecedented electrochromic properties have been observed for a class of 1,2-bis(3-thienyl)cyclopentene derivatives bearing either a thiophene or a phenyl group attached to the reactive carbon centers. These compounds can be interconverted between their colorless ring-open and colored ring-close…
The growth of single-crystal tubular ZnO whiskers was achieved via a process of first reduction and following oxidation of ZnS powders. The products were characterized using x-ray powder diffraction, scanning electron microscopy, transmission electron microscopy, and photoluminescence spectroscopy. The whiskers are tu…
The equilibrium polarization states and physical properties of single-domain $\mathrm{Pb}({\mathrm{Zr}}_{1\ensuremath{-}x}{\mathrm{Ti}}_{x}){\mathrm{O}}_{3}$ (PZT) thin films epitaxially grown on dissimilar cubic substrates have been examined by a nonlinear thermodynamic theory. In contrast to the former theoretical s…
Recents works dealt with the optical transmission on arrays of subwavelength holes in a metallic layer deposited on a dielectric substrate. Making the system as realistic as possible, we perform simulations to enlighten the experimental data. This paper proposes an investigation of the optical properties related to th…
Magnetic nanoparticles that display high saturation magnetization and high magnetic susceptibility are of great interest for medical applications. Magnetite nanoparticles display strong ferrimagnetic behavior and are less sensitive to oxidation than magnetic transition metal nanoparticles such as cobalt, iron, and nic…
The absorption, stimulated emission cross section and potential laser parameters of heavy metal silicate glasses doped with Yb 3+ ions have been investigated. The emission cross section has been evaluated by using the measured absorption spectra and principle of reciprocity. It is found that Yb 3+ in SiO 2 -Bi 2 O 3 -…
The anisotropic (directional-dependent) properties of contracting tracheal smooth muscle tissue are estimated from a computational model based on the experimental data of length-dependent stiffness. The area changes are obtained at different muscle lengths from experiments in which stimulated muscle undergoes unrestri…
We present molecular dynamics simulations of a chemically realistic model of 1,4-polybutadiene and a freely rotating chain model derived from the first model by neglecting all dihedral potentials. We show that the presence of energy barriers hindering dihedral rotation leads to an intermediate plateau regime in the ta…
Abstract A mathematical model for the controlled degradation of polypropylene is presented in this article. A previous model of this process was extended to predict the whole molecular weight distribution of the modified resin. Probability generating functions were applied to transform the infinite set of mass balance…
We have investigated the transient third-order optical nonlinearity of the solutions of Metal(dmit)2/(mnt)2 salts in acetone by employing femtosecond optical Kerr gate measurement at 830 nm wavelength. An order of enhancement on the second-order hyperpolarizability is found for the above salts with central atoms of Cu…
A novel neutral mixed-valent Cu(I)Cu(II)(2) triangular metallomacrocycle [Cu(3)L(2)(HL)].3CH(3)OH.2H(2)O (1) was assembled by reaction of the tetradentate ligand bis(N-salicylidene-4,4'-diphenylamine), H(2)L, with a copper(II) salt. ESI-MS show peaks only corresponding to the triangular structural species, indicating…
Recent experiments have established that, at least for van der Waals glass formers, volume fluctuations contribute significantly to the slowing down of the dynamics near T(g). Accordingly, we use the Cohen-Grest (CG) free-volume model to analyze dielectric relaxation data for six van der Waals liquids. The CG equation…