88 research outputs found
Gas adsorption/desorption in silica aerogels: a theoretical study of scattering properties
We present a numerical study of the structural correlations associated to gas
adsorption/desorption in silica aerogels in order to provide a theoretical
interpretation of scattering experiments. Following our earlier work, we use a
coarse-grained lattice-gas description and determine the nonequilibrium
behavior of the adsorbed gas within a local mean-field analysis.
We focus on the differences between the adsorption and desorption mechanisms
and their signature in the fluid-fluid and gel-fluid structure factors as a
function of temperature. At low temperature, but still in the regime where the
isotherms are continuous, we find that the adsorbed fluid density, during both
filling and draining, is correlated over distances that may be much larger than
the gel correlation length. In particular, extended fractal correlations may
occur during desorption, indicating the existence of a ramified cluster of
vapor filled cavities. This also induces an important increase of the
scattering intensity at small wave vectors. The similarity and differences with
the scattering of fluids in other porous solids such as Vycor are discussed.Comment: 16 pages, 15 figure
Cluster Dynamical Mean-field calculations for TiOCl
Based on a combination of cluster dynamical mean field theory (DMFT) and
density functional calculations, we calculated the angle-integrated spectral
density in the layered quantum magnet TiOCl. The agreement with recent
photoemission and oxygen K-edge X-ray absorption spectroscopy experiments is
found to be good. Th e improvement achieved with this calculation with respect
to previous single-site DMFT calculations is an indication of the correlated
nature and low-dimensionality of TiOCl.Comment: 9 pages, 3 figures, improved version as publishe
Spin gap formation in the quantum spin systems TiOX, X=Cl and Br
In the layered quantum spin systems TiOCl and TiOBr the magnetic
susceptibility shows a very weak temperature dependence at high temperatures
and transition-induced phenomena at low temperatures. There is a clear
connection of the observed transition temperatures to the distortion of the
octahedra and the layer separation. Band structure calculations point to a
relation of the local coordinations and the dimensionality of the magnetic
properties. While from magnetic Raman scattering only a small decrease of the
magnetic exchange by -5-10% is derived comparing TiOCl with TiOBr, the
temperature dependence of the magnetic susceptibility favors a much bigger
change.Comment: 5 figures, 15 pages, further information see
http://www.peter-lemmens.d
Application of Novel Low-Fouling Membranes for Fish Processing Wastewater Treatment and Comparison to PES Commercial Membranes in a Lab Scale Membrane Bioreactor
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Optical study of orbital excitations in transition-metal oxides
The orbital excitations of a series of transition-metal compounds are studied
by means of optical spectroscopy. Our aim was to identify signatures of
collective orbital excitations by comparison with experimental and theoretical
results for predominantly local crystal-field excitations. To this end, we have
studied TiOCl, RTiO3 (R=La, Sm, Y), LaMnO3, Y2BaNiO5, CaCu2O3, and K4Cu4OCl10,
ranging from early to late transition-metal ions, from t_2g to e_g systems, and
including systems in which the exchange coupling is predominantly
three-dimensional, one-dimensional or zero-dimensional. With the exception of
LaMnO3, we find orbital excitations in all compounds. We discuss the
competition between orbital fluctuations (for dominant exchange coupling) and
crystal-field splitting (for dominant coupling to the lattice). Comparison of
our experimental results with configuration-interaction cluster calculations in
general yield good agreement, demonstrating that the coupling to the lattice is
important for a quantitative description of the orbital excitations in these
compounds. However, detailed theoretical predictions for the contribution of
collective orbital modes to the optical conductivity (e.g., the line shape or
the polarization dependence) are required to decide on a possible contribution
of orbital fluctuations at low energies, in particular in case of the orbital
excitations at about 0.25 eV in RTiO3. Further calculations are called for
which take into account the exchange interactions between the orbitals and the
coupling to the lattice on an equal footing.Comment: published version, discussion of TiOCl extended to low T, improved
calculation of orbital excitation energies in TiOCl, figure 16 improved,
references updated, 33 pages, 20 figure
In situ small angle neutron scattering study of benzene adsorption in the porous SiO2 glass CPG 10 75
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