Materials Literature
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In order to further elucidate the local structure of vanadate glasses, x-ray photoelectron spectroscopy (XPS) and magnetization studies are reported on a series of SrO-vanadate and SrO-borovanadate glasses: $[{(\mathrm{Sr}\mathrm{O})}_{x}{({\mathrm{V}}_{2}{\mathrm{O}}_{5})}_{1\ensuremath{-}x}]$, $[{(\mathrm{Sr}\mathrm…
The propagation of heat pulses in single-wall carbon nanotubes has been investigated using molecular dynamics simulations. It is found that heat pulses of picosecond duration in (10,0), (7,0), and (5,5) single-wall carbon nanotubes induce several wave packets that propagate at different propagation speeds. The leading…
This article deals with anionic ring-opening polymerization of a bifunctional cyclic carbonate consisting of both five- and six-membered rings (65CCP) and anionic depolymerization of the obtained polymer. Anionic ring-opening polymerization of 65CCP initiated with 1,8-diazabicyclo[5.4.0]-7-undecene (DBU) afforded a po…
Experimental cloud-point data for poly(ε-caprolactone) in supercritical CO 2, CHClF 2, dimethyl ether(DME), 1-butene, and propylene at high pressure were measured at temperatures from 40 to 230 °C and pressures up to 2 830 bar. Poly(ε-caprolactone) was dissolved well in DME and CHClF 2 below 500 bar and in CO 2, 1-but…
Density functional theory (DFT) computations have been carried out to study the structure and stability of MoSx clusters with the change of sulfur coverage at both Mo and S edges. DFT shows that adding sulfur to the Mo edge is always exothermic. However, deleting corner sulfur from the S edge is exothermic for 67 and…
The molecular chain reorganization in freely standing membranes with encapsulated gold nanoparticles was studied with surface enhanced Raman scattering (SERS) in the course of their elastic deformations. The efficient SERS was enabled by optimizing the design of gold nanoparticle forming chainlike aggregates, thus cre…
Powder neutron diffraction analysis on $^{11}\mathrm{B}$-enriched samples of ${\mathrm{Li}}_{2}{\mathrm{Pd}}_{3}\mathrm{B}$ and ${\mathrm{Li}}_{2}{\mathrm{Pt}}_{3}\mathrm{B}$ confirms the stability, down to liquid helium temperatures, of their antiperovskite structure (space group $P{4}_{3}32$). The low-temperature no…
Alkylation of nanotube salts prepared using either lithium, sodium, or potassium in liquid ammonia yields sidewall-functionalized nanotubes that are soluble in organic solvents. Atomic force microscopy and transmission electron microscopy studies of dodecylated SWNTs prepared from HiPco nanotubes and 1-iodododecane sh…
Red-shifting of the optical absorption spectra of aggregates of gold nanoparticles by dipole-dipole interactions is of considerable interest, both for theoretical reasons and because the phenomenon can be potentially exploited in various applications. A convenient and practical way to control the effect is to assemble…
In the present work, the molecular interactions of four amino acid compounds were simulated through the density functional theory (DFT) indexes to study their inhibitive properties. The prototype inhibitors previously synthesized 2-amino-N-decylacetamide (G), 2-amino-N-decylpropionamide (A), 2-amino-N-decyl-3-methylbu…
Four series of ternary compounds $R\mathrm{Pd}\mathrm{Sb}$ $(R=\mathrm{Y},\mathrm{Ho},\mathrm{Er})$, $R\mathrm{Pd}\mathrm{Bi}$ $(R=\mathrm{Nd},\mathrm{Y},\mathrm{Dy},\mathrm{Ho},\mathrm{Er})$, $R{\mathrm{Pd}}_{2}\mathrm{Sb}$ $(R=\mathrm{Y},\mathrm{Gd}\ensuremath{-}\mathrm{Er})$, and $R{\mathrm{Pd}}_{2}\mathrm{Bi}$ $(R…
l -Aspartic and l -glutamic acid-based novel N -propargylamides, ( S )-HC⋮CCH 2 NHCOCH(CH 2 COOcyclohexyl)NHCOO t -Bu ( 1 ) and ( S )-HC⋮CCH 2 NHCOCH(CH 2 CH 2 COOcyclohexyl)NHCOO t -Bu, were synthesized and polymerized using a rhodium catalyst. The corresponding polymers [poly( 1 ) and poly( 2 )] with moderate molecu…
We have implemented a technique for realistic electronic structure calculations of $f$-electron systems with moderately strong correlations. The technique is based on the dynamical mean-field theory with a perturbative treatment of effective quantum impurity problem in a spin-polarized version of the $T$ matrix combin…
An anionic surfactant interacts strongly with a polymer molecule to form a self-assembled structure, due to the attractive force of the hydrophobic association and electrostatic repulsion. In this crystallization medium, the surfactant-stabilized inorganic particles adsorbed on the polymer chains, as well as the bridg…
Biodegradable polycaprolactone and collagen nanofibers were produced by electrospinning, with fiber diameters of around 300-700nm and features similar to the extracellular matrix of natural tissue. Human coronary artery smooth muscle cells (SMCs) seeded on nanofibrous matrices tend to maintain normal phenotypic shape…
A straightforward method for loading hydrophobic materials into commercially available polymer nano- or microparticles is described. PMMA and PS nano/microparticles were swelled by an organic solvent with an ionic surfactant (SDS) to stabilize the particles in aqueous solution. FITC and Ru(dpp)3Cl2 were loaded into th…
Thiol-functionalized organosilica microspheres were synthesized via a two-step process: (1) acid-catalyzed hydrolysis and condensation of 3-mercaptopropyltrimethoxysilane (MPTMS), followed by (2) base-catalyzed condensation, which led to the rapid formation of emulsion droplets with a narrow size distribution. These d…
The first-principles density-functional method is used to study the recently high-pressure synthesized compound PtC. It is confirmed by our calculations that platinum carbide has a zinc-blende ground-state phase at zero pressure and that the rock-salt structure is a high-pressure phase. The theoretical transition pres…
We consider a model of a thin film elastically attached to a rigid substrate. In the case in which the film expands relative to the substrate and assuming certain non-linear elastic behavior of the film, expansion ridges may appear, in which the material has collapsed, and the density is higher. By studying numericall…
We report a detailed first-principles study of the structural, electronic and vibrational properties of the superconducting C$_{32}$ phase of the ternary alloy CaAl$_{2-x}$Si$_x$, both in the experimental range $0.6 \leq x \leq 1.2$, for which the alloy has been synthesised, and in the theoretical limits of high alumi…