1,729 research outputs found
Excitonic effects in the optical properties of CdSe nanowires
Using a first-principle approach beyond density functional theory we
calculate the electronic and optical properties of small diameter CdSe
nanowires.Our results demonstrate how some approximations commonly used in bulk
systems fail at this nano-scale level and how indispensable it is to include
crystal local fields and excitonic effects to predict the unique optical
properties of nanowires. From our results, we then construct a simple model
that describes the optical gap as a function of the diameter of the wire, that
turns out to be in excellent agreement with experiments for intermediate and
large diameters.Comment: submitte
Identification of fullerene-like CdSe nanoparticles from optical spectroscopy calculations
Semiconducting nanoparticles are the building blocks of optical nanodevices
as their electronic states, and therefore light absorption and emission, can be
controlled by modifying their size and shape. CdSe is perhaps the most studied
of these nanoparticles, due to the efficiency of its synthesis, the high
quality of the resulting samples, and the fact that the optical gap is in the
visible range. In this article, we study light absorption of CdSe
nanostructures with sizes up to 1.5 nm within density functional theory. We
study both bulk fragments with wurtzite symmetry and novel fullerene-like
core-cage structures. The comparison with recent experimental optical spectra
allows us to confirm the synthesis of these fullerene-like CdSe clusters
Uncertainty quantification for mineral precipitation and dissolution in fractured porous media
In this work we present an uncertainty quantification analysis to determine the influence and importance of some physical parameters in a reactive transport model in fractured porous media. An accurate description of flow and transport in the fractures is key to obtain reliable simulations, however, fractures geometry and physical characteristics pose several challenges from both the modeling and implementation side. We adopt a mixed-dimensional approximation, where fractures and their intersections are represented as objects of lower dimension. To simplify the presentation, we consider only two chemical species: one solute, transported by water, and one precipitate attached to the solid skeleton. A global sensitivity analysis to uncertain input data is performed exploiting the Polynomial Chaos expansion along with spectral projection methods on sparse grids
Alloying effects on the optical properties of GeSi nanocrystals from TDDFT and comparison with effective-medium theory
We present the optical spectra of GeSi alloy nanocrystals
calculated with time-dependent density-functional theory in the adiabatic
local-density ap proximation (TDLDA). The spectra change smoothly as a function
of the compositio n . On the Ge side of the composition range, the lowest
excitations at the ab sorption edge are almost pure Kohn-Sham
independent-particle HOMO-LUMO transitio ns, while for higher Si contents
strong mixing of transitions is found. Within T DLDA the first peak is slightly
higher in energy than in earlier independent-par ticle calculations. However,
the absorption onset and in particular its composit ion dependence is similar
to independent-particle results. Moreover, classical depolarization effects are
responsible for a very strong suppression of the abs orption intensity. We show
that they can be taken into account in a simpler way using Maxwell-Garnett
classical effective-medium theory. Emission spectra are in vestigated by
calculating the absorption of excited nanocrystals at their relaxe d geometry.
The structural contribution to the Stokes shift is about 0.5 eV. Th e
decomposition of the emission spectra in terms of independent-particle transit
ions is similar to what is found for absorption. For the emission, very weak
tra nsitions are found in Ge-rich clusters well below the strong absorption
onset.Comment: submitted to Phys. Rev.
Enhancing the superconducting transition temperature of BaSi2 by structural tuning
We present a joint experimental and theoretical study of the superconducting
phase of the layered binary silicide BaSi2. Compared with the layered AlB2
structure of graphite or diboride-like superconductors, in the hexagonal
structure of binary silicides the sp3 arrangement of silicon atoms leads to
corrugated sheets. Through a high-pressure synthesis procedure we are able to
modify the buckling of these sheets, obtaining the enhancement of the
superconducting transition temperature from 4 K to 8.7 K when the silicon
planes flatten out. By performing ab-initio calculations based on density
functional theory we explain how the electronic and phononic properties of the
system are strongly affected by changes in the buckling. This mechanism is
likely present in other intercalated layered superconductors, opening the way
to the tuning of superconductivity through the control of internal structural
parameters.Comment: Submitte
Observations of OJ 287 from the Geodetic VLBI Archive of the Washington Correlator
We present 27 geodetic VLBI maps of OJ 287 obtained from the archive of the
Washington correlator. The observations presented here were made between 1990
October and 1996 December. During this period a sequence of six superluminal
components has been identified. We measured the proper motion of these
components to be approximately 0.5 mas/yr, which is about twice as high as that
seen in previous VLBI observations. These results imply a higher component
ejection rate than previously observed, in good agreement with the observed
occurrences of radio outbursts. We have examined a possible connection between
VLBI components and optical flares in the framework of a binary black hole
system.Comment: 9 pages, 5 included figures, emulateapj.sty, accepted to The
Astrophysical Journa
A time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
We present an efficient perturbative method to obtain both static and dynamic
polarizabilities and hyperpolarizabilities of complex electronic systems. This
approach is based on the solution of a frequency dependent Sternheimer
equation, within the formalism of time-dependent density functional theory, and
allows the calculation of the response both in resonance and out of resonance.
Furthermore, the excellent scaling with the number of atoms opens the way to
the investigation of response properties of very large molecular systems. To
demonstrate the capabilities of this method, we implemented it in a real-space
(basis-set free) code, and applied it to benchmark molecules, namely CO, H2O,
and paranitroaniline (PNA). Our results are in agreement with experimental and
previous theoretical studies, and fully validate our approach.Comment: 9 pages, 4 figure
SPARC is a new myeloid-derived suppressor cell marker licensing suppressive activities
Myeloid-derived suppressor cells (MDSC) are well-known key negative regulators of the immune response during tumor growth, however scattered is the knowledge of their capacity to influence and adapt to the different tumor microenvironments and of the markers that identify those capacities. Here we show that the secreted protein acidic and rich in cysteine (SPARC) identifies in both human and mouse MDSC with immune suppressive capacity and pro-tumoral activities including the induction of epithelial-to-mesenchymal transition (EMT) and angiogenesis. In mice the genetic deletion of SPARC reduced MDSC immune suppression and reverted EMT. Sparc−/− MDSC were less suppressive overall and the granulocytic fraction was more prone to extrude neutrophil extracellular traps (NET). Surprisingly, arginase-I and NOS2, whose expression can be controlled by STAT3, were not down-regulated in Sparc−/− MDSC, although less suppressive than wild type (WT) counterpart. Flow cytometry analysis showed equal phosphorylation of STAT3 but reduced ROS production that was associated with reduced nuclear translocation of the NF-kB p50 subunit in Sparc−/− than WT MDSC. The limited p50 in nuclei reduce the formation of the immunosuppressive p50:p50 homodimers in favor of the p65:p50 inflammatory heterodimers. Supporting this hypothesis, the production of TNF by Sparc−/− MDSC was significantly higher than by WT MDSC. Although associated with tumor-induced chronic inflammation, TNF, if produced at high doses, becomes a key factor in mediating tumor rejection. Therefore, it is foreseeable that an unbalance in TNF production could skew MDSC toward an inflammatory, anti-tumor phenotype. Notably, TNF is also required for inflammation-driven NETosis. The high level of TNF in Sparc−/− MDSC might explain their increased spontaneous NET formation as that we detected both in vitro and in vivo, in association with signs of endothelial damage. We propose SPARC as a new potential marker of MDSC, in both human and mouse, with the additional feature of controlling MDSC suppressive activity while preventing an excessive inflammatory state through the control of NF-kB signaling pathway
ENVIRONMENTAL ASSESSMENT OF AN INNOVATIVE PLANT FOR THE WASTEWATER PURIFICATION IN THE BEVERAGE INDUSTRY
Nowadays, efforts to reduce the resource depletion and environmental emissions from the anthropic activities, are mandatory for sustainable development pattern. Among the key resources to save, pure water is as important as critic due to its scarcity and its essential role for life and growth. Furthermore, during the last decades, rising attention from institutions and industries is toward solutions for the water intensity decrease and wastewater recovery. This paper proposes the environmental assessment of an innovative wastewater collection and purification plant tailored to a mid-size beverage industry aiming at locally closing the loop of the water chain, allowing its recirculation and local reuse. After the description of the functional module features, sizes and design, based on a prototype actually working in Italy, the paper follows the ISO 14040 standards to develop an environmental assessment of the industrial system, quantifying the impact rising from the manufacturing and the assembly phases
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