Materials Literature
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We introduce a variation of the dissipative particle dynamics (DPD) thermostat that allows for controlling transport properties of molecular fluids. The standard DPD thermostat acts only on a relative velocity along the interatomic axis. Our extension includes the damping of the perpendicular components of the relativ…
Magnetic resonance imaging (MRI) permits noninvasive three-dimensional imaging of opaque organisms. Gadolinium (Gd(3+)) complexes have become important imaging tools as MRI contrast agents for MRI studies, though most of them are nonspecific and report solely on anatomy. Recently, MRI contrast agents have been reporte…
The design of new quasi-2D biocompatible films able to release a drug in a controlled manner through the application of physical stimuli is of outstanding interest in biomaterials science. Herein, construction of composite nanofilms with multiple strata of stabilized large unilamellar liposomes is developed. The film…
The selenophosphates A2P2Se6 (A = K, Rb) crystallize in the chiral trigonal space group P3121, with a = 7.2728(9) A, c = 18.872(4) A, and Z = 3 at 298(2) K and a = 14.4916(7) A, c = 18.7999(17) A, and Z = 12 at 173(2) K for K+ salt and a = 7.2982(5) A, c = 19.0019(16) A, and Z = 3 at 100(2) K for Rb+ salt. The A2P2Se6…
Supercapacitors occupying a region between batteries and dielectric capacitors have been touted as a solution to the mismatch between the fast growth in power required by devices and the inability of batteries to efficiently discharge at high rates. Here, we report the electrochemical characterization of tubes-in-tube…
A three-dimensional, mesoporous, silicate containing zirconium, Zr-TUD-1, was synthesized by a direct hydrothermal treatment method with triethanolamine as a complexing and templating reagent to ensure that zirconium was incorporated as isolated atoms. The mesoporosity of Zr-TUD-1 was confirmed by X-ray diffraction (X…
The charge ordering (CO) and magnetic properties of ${\mathrm{La}}_{0.25}{\mathrm{Ca}}_{0.75}\mathrm{Mn}{\mathrm{O}}_{3}$ compounds with average particle sizes ranging from $40\phantom{\rule{0.3em}{0ex}}\text{to}\phantom{\rule{0.3em}{0ex}}2000\phantom{\rule{0.3em}{0ex}}\mathrm{nm}$ have been studied. With decreasing p…
A series of dinuclear magnesium complexes of the type [LMg(μ-OBn)] 2 (where L = NNO-tridentate ketiminate ligand) have been prepared. Their activities toward the ring-opening polymerization of l -lactide have been investigated. Experimental results indicate that the reactivity of [LMg(μ -OBn)] 2 is dramatically affect…
A one-dimensional continuum description of growth on vicinal surfaces in the presence of immobile impurities predicts that the impurities can induce step bunching when they suppress the diffusion of adatoms on the surface. In the present communication we verify this prediction by kinetic Monte-Carlo simulations of a t…
We report on x-ray diffraction, magnetic susceptibility, electron- spin resonance and heat- capacity studies of Co[Al_1-xCo_x]_2O_4 for Co concentrations 0 10 indicates the presence of strong spin frustration at least for x < 0.6. The frustration mechanism is attributed to competing nearest neighbor and next-nearest n…
Diffusion Monte Carlo calculations on the adsorption of $^4$He in open-ended single walled (10,10) nanotubes are presented. We have found a first order phase transition separating a low density liquid phase in which all $^4$He atoms are adsorbed close to the tube wall and a high density arrangement characterized by tw…
Comprehensive x-ray scattering studies, including resonant scattering at Mn L, Tb L, and M edges, were performed on single crystals of TbMn2O5 for crystallographic data to elucidate the nature of its commensurate and incommensurate phases. The scattering results provide direct evidence of symmetry lowering to the ferr…
We investigate the equilibrium properties of bcc-liquid interfaces modeled with a continuum phase-field crystal (PFC) approach [K. R. Elder and M. Grant, Phys. Rev. E 70, 051605 (2004)]. A multiscale analysis of the PFC model is carried out which exploits the fact that the amplitudes of crystal density waves decay slo…
We have investigated, using first-principles calculations, the energetic stability and structural properties of antisites, vacancies and substitutional carbon defects in a boron nitride monolayer. We have found that the incorporation of a carbon atom substituting for one boron atom, in an N-rich growth condition, or a…
In this study, temperature-responsive magnetite/polymer nanoparticles were developed from iron oxide nanoparticles and poly(ethyleneimine)-modified poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO) block copolymer. The particles were characterized by TEM, XRD, DLS, VSM, FTIR, and TGA. A typ…
Thermodynamic parameters of thermal inactivation of excitonically induced defect formation in rare-gas solids have been obtained from the fitting of the temperature dependences of defect formation rates, which were measured under selective photoexcitation by synchrotron radiation.
We examine the question of whether the formal expressions of equilibrium statistical mechanics can be applied to time independent nondissipative systems that are not in true thermodynamic equilibrium and are nonergodic. By assuming that the phase space may be divided into time independent, locally ergodic domains, we…
We investigate the nonlinear current-voltage characteristic of mesoscopic conductors and the current generated through rectification of an alternating external bias. To leading order in applied voltages both the nonlinear and the rectified current are quadratic. This current response can be described in terms of secon…
Conventional drop-weight techniques were modified to accommodate low-amplitude force transducer signals from low-strength, cold isostatically pressed 'heavy' composites of polytetrafluoroethylene, aluminum and tungsten. The failure strength, strain and the post-critical behavior of failed samples were measured for sam…
The sterically congested tetraarylpyrenes 1-3, which can be readily accessed by Suzuki coupling, exhibit no-aggregation (pi-stacking) behavior in both solution and solid states. The indisposed tendency of 1-3 toward crystallization and their moderate molecular dimensions permit exploitation as blue light emitting mate…