Self-consistent calculations of quadrupole moments of the first 2+ states in Sn and Pb isotopes

A method of calculating static moments of excited states and transitions between excited states is formulated for non-magic nuclei within the Green function formalism. For these characteristics, it leads to a noticeable difference from the standard QRPA approach. Quadrupole moments of the first 2+ states in Sn and Pb isotopes are calculated using the self-consistent TFFS based on the Energy Density Functional by Fayans et al. with the set of parameters DF3-a fixed previously. A reasonable agreement with available experimental data is obtained.Comment: 5 pages, 6 figure

Calculations of canonical averages from the grand canonical ensemble

Grand canonical and canonical ensembles become equivalent in the thermodynamic limit, but when the system size is finite the results obtained in the two ensembles deviate from each other. In many important cases, the canonical ensemble provides an appropriate physical description but it is often much easier to perform the calculations in the corresponding grand canonical ensemble. We present a method to compute averages in canonical ensemble based on calculations of the expectation values in grand canonical ensemble. The number of particles, which is fixed in the canonical ensemble, is not necessarily the same as the average number of particles in the grand canonical ensemble

Ground state correlations and structure of odd spherical nuclei

It is well known that the Pauli principle plays a substantial role at low energies because the phonon operators are not ideal boson operators. Calculating the exact commutators between the quasiparticle and phonon operators one can take into account the Pauli principle corrections. Besides the ground state correlations due to the quasiparticle interaction in the ground state influence the single particle fragmentation as well. In this paper, we generalize the basic QPM equations to account for both mentioned effects. As an illustration of our approach, calculations on the structure of the low-lying states in $^{131}$Ba have been performed.Comment: 12 pages, 1 figur

An ab initio theory of double odd-even mass differences in nuclei

Two aspects of the problem of evaluating double odd-even mass differences D_2 in semi-magic nuclei are studied related to existence of two components with different properties, a superfluid nuclear subsystem and a non-superfluid one. For the superfluid subsystem, the difference D_2 is approximately equal to 2\Delta, the gap \Delta being the solution of the gap equation. For the non-superfluid subsystem, D_2 is found by solving the equation for two-particle Green function for normal systems. Both equations under consideration contain the same effective pairing interaction. For the latter, the semi-microscopic model is used in which the main term calculated from the first principles is supplemented with a small phenomenological addendum containing one phenomenological parameter supposed to be universal for all medium and heavy atomic nuclei.Comment: 7 pages, 10 figures, Report at Nuclear Structure and Related Topics, Dubna, Russia, July 2 - July 7, 201

The first quadrupole excitations in spherical nuclei and nuclear pairing

Excitation energies and transition probabilities of the first 2+ excitations in even lead, tin and nickel isotopes are calculated within the self-consistent Theory of Finite Fermi Systems based on the Energy Density Functional by Fayans et al. A reasonable agreement with available experimental data is obtained. The effect of the density dependence of the effective pairing interaction is analyzed in detail by comparing results obtained with volume and surface pairing. The effect is found to be noticeable, especially for the 2+ energies which are systematically higher at 200-300 keV for the volume paring as compared with the surface pairing case, the latter being in a better agreement with the data.Comment: Presented at International Conference on Nuclear Structure and Related Topics, Dubna, July 2 - 7, 201

A reversible protonic ceramic cell with symmetrically designed Pr2NiO4+δ-based electrodes: Fabrication and electrochemical features

Reversible protonic ceramic cells (rPCCs) combine two different operation regimes, fuel cell and electrolysis cell modes, which allow reversible chemical-to-electrical energy conversion at reduced temperatures with high efficiency and performance. Here we present novel technological and materials science approaches, enabling a rPCC with symmetrical functional electrodes to be prepared using a single sintering step. The response of the cell fabricated on the basis of P-N- BCZD|BCZD|PBN-BCZD (where BCZD = BaCe0.5Zr0.3Dy0.2O3-δ, PBN = Pr1.9Ba0.1NiO4+δ, P = Pr2O3, N = Ni) is studied at different temperatures and water vapor partial pressures (pH2O) by means of volt-ampere measurements, electrochemical impedance spectroscopy and distribution of relaxation times analyses. The obtained results demonstrate that symmetrical electrodes exhibit classical mixed-ionic/electronic conducting behavior with no hydration capability at 750 °C; therefore, increasing the pH2O values in both reducing and oxidizing atmospheres leads to some deterioration of their electrochemical activity. At the same time, the electrolytic properties of the BCZD membrane are improved, positively affecting the rPCC's efficiency. The electrolysis cell mode of the rPCC is found to be more appropriate than the fuel cell mode under highly humidified atmospheres, since its improved performance is determined by the ohmic resistance, which decreases with pH2O increasing. © 2018 by the authors.Российский Фонд Фундаментальных Исследований (РФФИ): 18-38-20063Funding: The majority of this work was carried out under the budgetary plans of Institute of High Temperature Electrochemistry. The design of new electrode materials and their characterization was also funded by the Russian Foundation for Basic Research, grant number 18-38-20063. Dr. Dmitry Medvedev is also grateful to the Council of the President of the Russian Federation (scholarship СП-161.2018.1) for supporting the studies devoted to search of new Co-free electrode materials

Thermal Bogoliubov transformation in nuclear structure theory

Thermal Bogoliubov transformation is an essential ingredient of the thermo field dynamics -- the real time formalism in quantum field and many-body theories at finite temperatures developed by H. Umezawa and coworkers. The approach to study properties of hot nuclei which is based on the extension of the well-known Quasiparticle-Phonon Model to finite temperatures employing the TFD formalism is presented. A distinctive feature of the QPM-TFD combination is a possibility to go beyond the standard approximations like the thermal Hartree-Fock or the thermal RPA ones.Comment: 8 pages, Proceedings of the International Bogolyubov Conference "Problems of Theoretical and Mathematical Physics", August 23 -- 27, 2009, Dubna, Russi

Vibrations and hydrogen bonding in porphycene

Combined use of IR, Raman, neutron scattering and fluorescence measurements for porphycene isolated in helium nanodroplets, supersonic jet and cryogenic matrices, as well as for solid and liquid solutions, resulted in the assignments of almost all of 108 fundamental vibrations. The puzzling feature of porphycene is the apparent lack of the N–H stretching band in the IR spectrum, predicted to be the strongest of all bands by standard harmonic calculations. Theoretical modeling of the IR spectra, based on ab initio molecular dynamics simulations, reveals that the N–H stretching mode should appear as an extremely broad band in the 2250–3000 cm−1 region. Coupling of the N–H stretching vibration to other modes is discussed in the context of multidimensional character of intramolecular double hydrogen transfer in porphycene. The analysis can be generalized to other strongly hydrogen-bonded systems