Search results for "Note"
showing 10 items of 10709 documents
High-Resolution Spectroscopy and Structure of Osmium Tetroxide. A Benchmark Study on 192OsO4
2012
Osmium tetroxide (OsO(4)) is a heavy tetrahedral molecule that constitutes a benchmark for quantum chemistry calculations. Its favorable spin statistics (due to the zero nuclear spin of oxygen atoms) is such that only A(1) and A(2) (T(d) symmetry) rovibrational levels are allowed, leading to a dense but quite easily resolvable spectrum. We reinvestigate here the ν(1)/ν(3) stretching fundamental (940-980 cm(-1)) dyad region and perform new assignments and effective Hamiltonian parameter fits for the main isotopologue ((192)OsO(4)). We also investigate the ν(2)/ν(4) bending fundamental dyad (300-360 cm(-1)) for the first time and perform a preliminary analysis. New experimental data have been…
Predicting mass fluxes in the pervaporation process using Maxwell-Stefan diffusion coefficients
2018
Abstract In the past decades, it has been proven that pervaporation is an effective and energy-efficient membrane process for the separation of liquids that are difficult to separate in classical processes. The demand for new process applications has increased the need for mass transfer simulation methods, considering the interactions between the system components and the influence of process parameters on the permeation fluxes and at the same time requiring as few experiments as possible. The aim of the study was to find out whether the calculation of mass fluxes of multicomponent fluids based on the system of generalized Maxwell-Stefan equations (GMSE), using Maxwell-Stefan (M-S) diffusio…
Spark Plasma Sintering (SPS)-Assisted Synthesis and Thermoelectric Characterization of Magnéli Phase V6O11
2018
The Magneli phase V6O11 was synthesized in gram amounts from a powder mixture of V6O11/V7O13 and vanadium metal, using the spark plasma sintering (SPS) technique. Its structure was determined with synchrotron X-ray powder diffraction data from a phase-pure sample synthesized by conventional solid-state synthesis. A special feature of Magneli-type oxides is a combination of crystallographic shear and intrinsic disorder that leads to relatively low lattice thermal conductivities. SPS prepared V6O11 has a relatively low thermal conductivity of κ = 2.72 ± 0.06 W (m K)-1 while being a n-type conductor with an electrical conductivity of σ = 0.039 ± 0.005 (μΩ m)-1, a Seebeck coefficient of α = -(3…
Anomalous Kinetics of Diffusion-Controlled Defect Annealing in Irradiated Ionic Solids
2017
The authors thanks A. Ch. Lushchik, M. Izerrouken, and V. Lisitsyn for stimulating discussions. This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euroatom research and training programme 2014-2018 under Grant Agreement No. 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. R.V. acknowledges the financial support by the MEIC (Ministerio de Economa, Industria y Competitivad; Project ENE2015-70300-C3-1-R). The calculations were performed using facilities of the Stuttgart Supercomputer Center (Project DEFTD 12939).
Growth of ZnO crystals by vapour transport: Some ways to act on physical properties
2006
Nowadays, the growth of ZnO by vapor transport in silica ampoules is generally made in presence of graphite. As it has been already shown, this means that the growth process is carried out in presence of a Zn excess. In order to control that and act, as a consequence, on the physical properties of crystals we have performed a systematic study of the growth process in a wide range of Zn excess compositions using well defined experimental conditions. As a preliminary characterization, optical absorption and electrical properties have been analyzed at room temperature. The results show how some physical properties of as-grown ZnO crystals can be changed in a controlled way by an adequate combi…
Current trends in affinity-based monoliths in microextraction approaches: A review
2019
Abstract This article reviews the research contributions along the past five years concerning to monolithic materials for the development of affinity-based sorbents in the field of microextraction techniques. The first part of this paper includes an introduction regarding monolithic affinity media and information of different binding agents (such as immunoglobulin-binding proteins, enzymes, lectins, antibodies, aptamers, dyes and immobilized metal ions and nanoparticles, among others) that can act as affinity ligands. Then, the preparation of monoliths and ligand immobilization strategies as well as the different available formats (syringes, pipette tips, spin columns, capillaries, disks an…
Construction of green nanostructured heterogeneous catalysts via non-covalent surface decoration of multi-walled carbon nanotubes with Pd(II) complex…
2017
Abstract Green nanostructured heterogeneous catalysts were prepared via a bottom-up strategy. Designed ligands were synthesized joining covalently an electrondeficient pyrimidine residue and a scorpiand azamacrocycle. The desired molecular properties were easily transferred to nanostructured materials in two steps: first, exploiting their spontaneous chemisorption onto multi-walled carbon nanotubes (MWCNTs) via the pyrimidinic moiety in water at room temperature, then, taking advantage of the easy coordination of Pd(II) to the azamacrocycle in the same conditions. An evenly distribution of catalytic centres was obtained on the MWCNTs surface. Catalytic properties of these materials were ass…
Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions
2017
Abstract Lead zirconate titanate Pb(ZrxTi1−x)O3 solid solution is considered as one of the most advanced ferroelectric and piezoelectric materials. Consequent variation of Zr (Ti) concentrations significantly affects the atomic and electronic properties of PZT structures. To perform ab initio modelling of different morphologies for lead zirconate titanate, we are using approach of hybrid density functional B3PW as implemented in CRYSTAL14 computer code. In this study, we are performing large-scale calculations of such PZT parameters as optimized lattice constants, atomic charges and bond populations, as well as band structure (e.g., band gap) and density of states.