Materials Literature
按标题、摘要、年份、主题和来源检索公开元数据。结果保留作者、摘要、分类与原始来源链接。
The CO adsorption on vanadium-doped gold clusters Au(n)V with n = 1-14 is studied by density functional theory computations, using the BB95 and B3LYP functionals along with the cc-pVDZ-PP basis for metals and cc-pVTZ for non-metals. When both Au and V sites are exposed, CO adsorption on V is thermodynamically favorabl…
We present a simple hybrid model for macromolecules where the single molecules are modelled with both atoms and coarse-grained beads. We apply our approach to two different polymer melts, polystyrene and polyethylene, for which the coarse-grained potential has been developed using the iterative Boltzmann inversion pro…
We report a combined valence band photoemission and Auger spectroscopy study of single crystalline Ca(Fe,Co)2As2 and Ba(Fe,TM)2As2 with TM=Ni or Cu. The valence band photoemission data show directly that the TM-states move to higher binding energies with increasing atomic number, contributing less and less to the stat…
We report lattice thermal conductivities of MgO and MgSiO3 in the perovskite and post-perovskite structures at conditions of the Earth's lower mantle, obtained from equilibrium molecular dynamics simulations. Using an advanced ionic interaction potential, the full conductivity tensor was calculated by means of the Gre…
Abstract Blends of polyaryletherketones (PAEK) with polybenzimidazole (PBI) are of commercial interest due to their improved upper service temperatures and wear properties when compared with the PAEK analogs examined to date. The retention of properties of the PBI component generally thought to be disadvantageous in m…
By performing density functional theory calculations, we have studied the dual-path mechanism of formic acid (HCOOH) oxidation on the PtAu(111) surface in the continuum water solution phase. The direct pathway involving the dehydrogenation of HCOOH to form CO 2 occurs with a barrier of 15.5 kcal/mol, which is in contr…
Understanding and shaping adsorption orientations of molecular compounds on nano‐structured metallic surfaces is an important issue across many areas of contemporary research including the design of nano‐structured surfaces and catalytic processes. Here, we used surface‐enhanced Raman spectroscopy to study these orien…
Abstract 1,1,3,5‐tetraphenoxy‐3,5‐bis(4‐aminoanilino)cyclotriphosphazene, 1,1,3,5‐tetraphenoxy‐3,5‐bis[4‐(4‐aminophenysulfone)anilino)]cyclotriphosphazene, and 1,1,3,5‐tetraphenoxy‐3,5‐bis( N , N ′‐ethanediamine)cyclotriphosphazene were synthesized in two steps from the p ‐Phenylenediamine, 4,4′‐diaminodiphenylsulfone…
Abstract The present study investigates the influence of different plasma treatments on the tensile characteristics of lyocell fibers and the interfacial interactions of lyocell fibers in a poly(lactic acid) matrix. For the investigations, the fibers were coated by an amine‐functional, nanoporous layer (a‐C:H:N) using…
Sensitivity of immune cells (coelomocytes) of Lumbricus rubellus earthworms was investigated for exposure to selected nanoparticles, in order to obtain further insight in mechanisms of effects observed after in vivo C60 exposure. In the in vivo study, tissue damage appeared to occur without accompanying increased immu…
Wide wavelength ranges of light localization and scattering characteristics can be attributed to shape-dependent longitude surface plasmon resonance in complicated nanostructures. We have studied this phenomenon by spectroscopic measurement and a three-dimensional numerical simulation, for the first time, on the high-…
Abstract Reaction of 6‐chloronicotinoyl chloride with p ‐phenylene diamine resulted in preparation of a dichloro diamide compound. Subsequently, chloro displacement of this compound with 4‐amino phenoxy groups led to production of a new pyridine‐based ether diamine named as N , N ′‐(1,4‐phenylene)bis(6‐(4‐aminophenoxy…
Abstract Homogeneous acetylation of chitosan was carried out with acetyl chloride in 1‐allyl‐3‐methylimidozolium chloride (AmimCl) ionic liquid. The dissolution process of chitosan in AmimCl was observed by polarized optical microscopy. The optimal reaction conditions were achieved by screening the effect of temperatu…
The growing use of multi-walled carbon nanotubes (MWCNTs) across industry has increased human exposures. We tested the hypothesis that pulmonary instillation of MWCNTs would exacerbate cardiac ischaemia/reperfusion (I/R) injury. One day following intratracheal instillation of 1, 10 or 100 μg MWCNT in Sprague-Dawley ra…
AIM: Biomaterials that mimic the nanofibrous architecture of the natural extracellular matrix (ECM) are in the focus for stem cell hosting or delivery in tissue engineering of multilayered soft tissues such as skin, mucosa, or retina. Synthetic nanofibers for such ECM are usually produced by single-syringe electrospin…
In this study, we proposed a simple and ultrasensitive approach called dynamic surface‐enhanced Raman spectroscopy, which has been experimentally and theoretically demonstrated. The signal for rhodamine 6G is at least four orders of magnitude higher than that for the traditional method. A series of experiments have be…
Biodegradable films of thermoplastic starch and poly (butylene adipate co-terephthalate) (PBAT) containing fatty acids were characterized thermally and with infrared and Raman spectroscopies. The symmetrical character of the benzene ring in PBAT provided a means to illustrate the difference between these spectroscopic…
A new type of water-soluble copper-containing polymer has been synthesized using the technique of subcomponent self-assembly. Copper(I)-directed imine bond formation between triethylene glycol functionalized 1,2-phenylenediamine and 2,9-diformylphenanthroline subcomponents resulted in the formation of a chain in which…
Paramagnetic Ni(II) complexes are shown here to form paraCEST MRI contrast agents (paraCEST = paramagnetic chemical exchange saturation transfer; NiCEST = Ni(II) based CEST agents). Three azamacrocycles with amide pendent groups bind Ni(II) to form stable NiCEST contrast agents including 1,4,7-tris(carbamoylmethyl)-1,…
Rotationally invariant combinations of the Brillouin zone-center Bloch functions are used as basis function to express in cylindrical coordinates the valence-band and Kane envelope-function Hamiltonians for wurtzite and zinc-blende semiconductor heterostructures. For cylindrically symmetric systems, this basis allows…