Search results for "ENERGY"
showing 10 items of 30133 documents
Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism.
2018
Vibrational circular dichroism (VCD) is a spectroscopic technique used to resolve the absolute configuration of chiral systems. Obtaining a theoretical VCD spectrum requires computing atomic polar and axial tensors on top of the computationally demanding construction of the force constant matrix. In this study we evaluated a VCD model in which all necessary quantities are obtained with density functional based tight binding (DFTB) theory. The analyzed DFTB parametrizations fail at providing accurate vibrational frequencies and electric dipole gradients but yield reasonable normal modes at a fraction of the computational cost of density functional theory (DFT). Thus, by applying DFTB in comp…
“Sweet” ionic liquid gels: materials for sweetening of fuels
2018
The search for new materials to be used in desulfurisation (sweetening) of fuels is one of the main topics of current research. In this paper, we explored the possibility of using supramolecular gels obtained from the gelation of ionic liquid binary mixtures. Indeed, some ionic liquids are generally known as efficient extraction phases for desulfurisation of fuels. In rare cases, one of their main drawbacks is their partial solubility in the fuel, leading to contamination. Then, their immobilisation due to the formation of a gelatinous network may be a challenge. Ionic liquid gels were obtained by mixing certain [NTf2]−-based ionic liquids (solvents) with the ones of gluconate-based ionic l…
Energy transfer in LH2 of Rhodospirillum Molischianum, studied by subpicosecond spectroscopy and configuration interaction exciton calculations.
2001
Two color transient absorption measurements were performed on a LH2 complex from Rhodospirillum molischianum by using several excitation wavelengths (790, 800, 810, and 830 nm) and probing in the spectral region from 790 to 870 nm at room temperature. The observed energy transfer time of ∼1.0 ps from B800 to B850 at room temperature is longer than the corresponding rates in Rhodopseudomonas acidophila and Rhodobacter sphaeroides. We observed variations (0.9-1.2 ps) of B800-850 energy transfer times at different B800 excitation wavelengths, the fastest time (0.9 ps) was obtained with 800 nm excitation. At 830 nm excitation the energy transfer to the B850 ring takes place within 0.5 ps. The m…
Injection and ultrafast regeneration in dye-sensitized solar cells
2014
Injection of an electron from the excited dye molecule to the semiconductor is the initial charge separation step in dye-sensitized solar cells (DSC's). Though the dynamics of the forward injection process has been widely studied, the results reported so far are controversial, especially for complete DSC's. In this work, the electron injection in titanium dioxide (TiO2) films sensitized with ruthenium bipyridyl dyes N3 and N719 was studied both in neat solvent and in a typical iodide/triiodide (I-/I3 -) DSC electrolyte. Transient absorption (TA) spectroscopy was used to monitor both the formation of the oxidized dye and the arrival of injected electrons to the conduction band of TiO2. Emiss…
Entropies and Equilibria of Many-Particle Systems: An Essay on Recent Research
2004
International audience; .This essay is intended to present a fruitful collaboration which has developed among a group of people whose names are listed above: entropy methods have proved over the last years to be an efficient tool for the understanding of the qualitative properties of physically sound models, for accurate numerics and for a more mathematical understanding of nonlinear PDEs. The goal of this essay is to sketch the historical development of the concept of entropy in connection with PDEs of continuum mechanics, to present recent results which have been obtained by the members of the group and to emphasize the most striking achievements of this research. The presentation is by n…
Controlled turbulence regime of electron cyclotron resonance ion source for improved multicharged ion performance
2020
Fundamental studies of excitation and non-linear evolution of kinetic instabilities of strongly nonequlibrium hot plasmas confined in open magnetic traps suggest new opportunities for fine-tuning of conventional electron cyclotron resonance (ECR) ion sources. These devices are widely used for the production of particle beams of high charge state ions. Operating the ion source in controlled turbulence regime allows increasing the absorbed power density and therefore the volumetric plasma energy content in the dense part of the discharge surrounded by the ECR surface, which leads to enhanced beam currents of high charge state ions. We report experiments at the ECR ion source at the JYFL accel…
Effect of space charge on the negative oxygen flux during reactive sputtering
2017
Negative ions often play a distinctive role in the phase formation during reactive sputter deposition. The path of these high energetic ions is often assumed to be straight. In this paper, it is shown that in the context of reactive magnetron sputtering space charge effects are decisive for the energetic negative ion trajectories. To investigate the effect of space charge spreading, reactive magnetron sputter experiments were performed in compound mode with target materials that are expected to have a high secondary ion emission yield (MgO and CeO2). By the combination of energy flux measurements, and simulations, a quantitative value for the negative oxygen ion yield can be derived.
First principles hybrid Hartree-Fock-DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides
2020
Valuable discussions with E. A. Kotomin are gratefully acknowledged. Research contribution of R. E. and A. I. P. has been performed within the framework of the EUROfusion Enabling Research project: ENR-MFE19.ISSP-UL-02 “Advanced experimental and theoretical analysis of defect evolution and structural disordering in optical and dielectric materials for fusion applications.” The views and opinions expressed herein do not necessarily reflect those of the European Commission.
Plastic yielding of glass in high-pressure torsion apparatus
2018
International audience; Hardness measurements performed at room temperature have demonstrated that glass can flow under elevated pressure, whereas the effect of high pressure on glass rheology remains poorly quantified. Here, we applied a high-pressure torsion (HPT) apparatus to deform SCHOTT SF6 â glass and attempted to quantify the effect of pressure and temperature on the shear deformation of glass subjected to pressures from 0.3 GPa to 7 GPa and temperatures from 25 ℃ to 496 ℃. Results show that the plastic yield deformation was occurring during the HPT experiments on the SF6 glass at elevated temperature from 350 ℃ to 496 ℃. The yield stress of SF6 glass decreases with increasing tempe…
Structural characterization and electrochemical hydrogen storage properties of Ti2LxZrxNi (x [ 0, 0.1, 0.2) alloys prepared by mechanical alloying
2013
International audience; Nominal Ti2Ni was synthesized under argon atmosphere at room temperature using a planetary high-energy ball mill. The effect of milling time and Zr substitution for Ti on the microstructure was characterized by XRD, SEM and TEM, and the discharge capacities of Ti2xZrxNi (x 1/4 0, 0.1, 0.2) were examined by electrochemical measurements at galvanostatic conditions. XRD analysis shows that amorphous phase of Ti2Ni can be elaborated by 60 h of milling, whereas Zr substitution hinders amorphization process of the system. The products of ball milling nominal Ti2xZrxNi (x 1/4 0.1, 0.2) were austenitic (Ti, Zr)Ni and partly TiO, despite the fact that the operation was carrie…