Search results for "ESA"
showing 10 items of 11914 documents
A theory ofnonverticaltriplet energy transfer in terms of accurate potential energy surfaces: The transfer reaction from π,π* triplet donors to 1,3,5…
2004
Triplet energy transfer (TET) from aromatic donors to 1,3,5,7-cyclooctatetraene (COT) is an extreme case of "nonvertical" behavior, where the transfer rate for low-energy donors is considerably faster than that predicted for a thermally activated (Arrhenius) process. To explain the anomalous TET of COT and other molecules, a new theoretical model based on transition state theory for nonadiabatic processes is proposed here, which makes use of the adiabatic potential energy surfaces (PES) of reactants and products, as computed from high-level quantum mechanical methods, and a nonadiabatic transfer rate constant. It is shown that the rate of transfer depends on a geometrical distortion paramet…
Broadband dielectric spectroscopy of 0.4PMN-0.3PSN-0.3PZN ceramics
2007
In this paper, results of the broadband dielectric spectroscopy of 0.4PbMg1/3Nb2/3O3-0.3PbZn1/3Nb2/3O3-0.3PbSc1/2Nb1/2O3(0.4PMN-0.3PZN-0.3PSN) are presented. Dielectric spectra of these solutions were investigated in a broad frequency range from 20 Hz to 100 GHz. Very strong and broad dielectric relaxation was analyzed in terms of distribution of relaxations times, using Tichonov regularization method. It revealed slowing down of the longest relaxation and the mean relaxation times in the agreement with the Vogel-Fulcher law and the Arrhenius law, respectively.
Current‐voltage curves of bipolar membranes
1992
Bipolar membranes consist of a layered ion‐exchange structure composed of a cation selective membrane joined to an anion selective membrane. They are analogous to semiconductor p‐n devices as both of them present current‐voltage curves exhibiting similar rectification properties. In this article, we present some current‐voltage curves obtained for different bipolar membranes at several temperatures. The results can be interpreted in terms of a simple model for ion transport and field‐enhanced water dissociation previously developed. The mechanism responsible for water splitting is assumed to be a catalytic proton transfer reaction between the charged groups and the water at the membrane int…
Domain wall energy in quasi-one-dimensional Fe/W(110) nanostripes
2003
The magnetic susceptibility in Fe/W(110) nanostripes decreases exponentially with increasing temperature according to an Arrhenius law which indicates a quasi-one-dimensional behavior. The interface energy of the Arrhenius law corresponds to the domain wall energy of a domain wall across a single stripe, separating fluctuating regions of homogeneous magnetization. The domain wall energy increases linearly with the width of the stripes, revealing a negative offset which we attribute to boundary effects. Domain wall energies have been determined for Fe/W(110) nanostripes coated with Au and Pd and are compared to values for uncoated Fe/W(110) nanostripes in ultrahigh vacuum.
Temperature dependent mechanical unfolding of calixarene nanocapsules studied by molecular dynamics simulations.
2019
Using atomistic molecular dynamics simulations, we study the temperature dependence of the mechanical unfolding of a model supramolecular complex, a dimer of interlocked calixarene capsules. This system shows reversible transitions between two conformations that are stabilized by different networks of hydrogen bonds. We study the forced dissociation and formation of these networks as a function of temperature and find a strong impact of the nonequilibrium conditions imposed by pulling the system mechanically. The kinetics of the transition between the two conformations is ideally suited to investigate the range of validity of the stochastic models employed in the analysis of force dependent…
Modeling of Point Defects in Corundum Crystals
1994
Several different approaches including Hartree-Fock ab initio cluster calculations, semiempirical INDO calculations, and atom-atom potentials were used for modeling of the spatial and electronic structure as well as migration mechanisms of both intrinsic defects (self-trapped and defect-trapped holes, O and Al vacancies) and impurities (transition-metal ions like Co, Fe, Mg, Mn, Ti). The atomic structure of all hole centers is found to be similar to V[sub K] centers in alkali halides (two-site model); their formation is energetically favorable. The energy required for 60[degree] hole reorientations inside the basic oxygen triangles is found to be similar to both the energy for hops between …
O2 Diffusion in Amorphous SiO2 Nanoparticles Probed by Outgassing
2012
An experimental study of the O2 diffusion process in nanoparticles of amorphous SiO2 in the temperature range from 98 to 157 °C was carried out by Raman and photoluminescence techniques. We studied O2 diffusion in high purity silica nanoparticles with a mean diameter of 14, 20, and 40 nm detecting the outgassing of molecules trapped during the manufacturing. The kinetics of diffusion is well described for all the investigated nanoparticles by the Fick’s equation proving its applicability to nanoscale systems. The diffusion coefficient features an Arrhenius law temperature dependence in the explored temperature range, and the diffusion coefficient values are in good agreement with extrapolat…
Temperature dependence of the rate constant of hydrogen isotope interactions with a lithium capillary-porous system under reactor irradiation
2013
Abstract Experiments with a sample of a lithium capillary-porous system (CPS) were performed at the reactor IVG-1.M of the Institute of Atomic Energy NNC RK to study the effects of neutron irradiation on the parameters of hydrogen isotope interactions with a lithium CPS. The absorption technique was used during the experiments, and this technique allowed the temperature dependences of the hydrogen isotope interaction rate constants with the lithium CPS to be obtained under various reactor powers. The obtained dependencies were used to determine the main interaction parameters: the activation energies and the pre-exponents of the Arrhenius dependence of the hydrogen interaction rate constant…
Competitive relaxation processes of oxygen deficient centers in silica
2003
Physical review / B 67, 033202 (2003). doi:10.1103/PhysRevB.67.033202
Effect of Zr4+Doping on the Electrical Properties of BaTiO3Ceramics
2011
The BaZrxTi1-xO3 for 0⩽x⩽15 ceramics were prepared by a conventional solid state reaction method and were determined by an X-ray diffraction (XRD) and scanning electron microscopy (SEM) for crystallographic, surface morphological and compositional studies. A single phase with perovskite structure was identified in the samples at room temperature. No significant impurities were detected in an EDS spectrum and the samples are in good stoichiometric ratio. The temperature dependence of electric conductivity was evaluated in the temperature range from 300 to 550 K for a selected frequency by a HP4284 LCR meter. The activation energy was calculated from the Arrhenius plots.