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A feature of the configuration of the loops of the primary circuit of VVER-440 reactors and its influence on the characteristics of the main circulation pumps are analyzed. It is proposed that differences in the characteristics of the main reactor circulation pumps be taken account during the design and operation of nuclear power plants.
Waveguide-coupled Ge/Si separate absorption, charge and multiplication avalanche photodiodes (SACM APDs) have shown significant potential as high-sensitivity, low-noise, and high-speed photo-detection for optical communications. Here we present a nanoscale single-mode waveguide-integrated vertical Ge absorption, lateral Si charge and single multiplication configuration for a waveguide Ge/Si SACM APD. This device can achieve 90% absorption at 1550 nm wavelengths with a 10 μm-long Ge layer. The device exhibits a seven times reduction in device length compared to conventional waveguide structures and a 29% increase compared to multi-mode interference coupling. Meanwhile, a 3-dB bandwidth can achieve 47 GHz, which is five times higher than the conventional vertical Ge absorption, lateral Si charge and multiplication devices.
Energy levels, normal and specific mass shift parameters as well as electronic densities at the nucleus are reported for numerous states along the beryllium, boron, carbon, and nitrogen isoelectronic sequences. Combined with nuclear data, these electronic parameters can be used to determine values of level and transition isotope shifts. The calculation of the electronic parameters is done using first-order perturbation theory with relativistic configuration interaction wavefunctions that account for valence, core–valence, and core–core correlation effects as zero-order functions. Results are compared with experimental and other theoretical values, when available.
Energy levels, hyperfine interaction constants, and Landé g{sub J}-factors are reported for n=2 states in beryllium-, boron-, carbon-, and nitrogen-like ions from relativistic configuration interaction calculations. Valence, core–valence, and core–core correlation effects are taken into account through single and double-excitations from multireference expansions to increasing sets of active orbitals. A systematic comparison of the calculated hyperfine interaction constants is made with values from the available literature.
The cost of hydrogen in early fuel cell electric vehicle (FCEV) markets is dominated by the cost of refueling stations, mainly due to the high cost of refueling equipment, small station capacities, lack of economies of scale, and low utilization of the installed refueling capacity. Using the hydrogen delivery scenario analysis model (HDSAM), this study estimates the impacts of these factors on the refueling cost for different refueling technologies and configurations, and quantifies the potential reduction in future hydrogen refueling cost compared to today’s cost in the United States. The current hydrogen refueling station levelized cost, for a 200 kg/day dispensing capacity, is in the range of 6–8 dollars/kg H 2 when supplied with gaseous hydrogen, and 8–9 dollars/kg H 2 for stations supplied with liquid hydrogen. After adding the cost of hydrogen production, packaging, and transportation to the station’s levelized cost, the current cost of hydrogen at dispensers for FCEVs in California is in the range of 13–15 dollars/kg H 2 . The refueling station capacity utilization strongly influences the hydrogen refueling cost. The underutilization of station capacity in early FCEV markets, such as in California, results in a levelized station cost that is approximately 40% higher than it would be in a scenario where the station had been fully utilized since it began operating. In future mature hydrogen FCEV markets, with a large demand for hydrogen, the refueling station’s levelized cost can be reduced to 2 dollars/kg H 2 as a result of improved capacity utilization and reduced equipment cost via learning and economies of scale.
Due to the extreme conditions required to produce energy by nuclear fusion in tokamaks, simulating the plasma behavior is an important but challenging task. We focus on the edge part of the plasma, where fluid approaches are probably the best suited, and our approach relies on the Braginskii ion–electron model. Assuming that the electric field is electrostatic, this yields a set of 10 strongly coupled and non-linear conservation equations that exhibit multiscale and anisotropy features. The computational domain is a torus of complex geometrical section, that corresponds to the divertor configuration, i.e. with an “X-point” in the magnetic surfaces. To capture the complex physics that is involved, high order methods are used: The time-discretization is based on a Strang splitting, that combines implicit and explicit high order Runge–Kutta schemes, and the space discretization makes use of the spectral element method in the poloidal plane together with Fourier expansions in the toroidal direction. The paper thoroughly describes the algorithms that have been developed, provides some numerical validations of the key algorithms and exhibits the results of preliminary numerical experiments. In particular, we point out that the highest frequency of the system is intermediate between the ion and electron cyclotron frequencies.
In earlier papers (Leblond et al., 2011; 2019), we presented linear stability analyses of the coplanar propagation of a crack loaded in mixed-mode I+III, based on a “double” propagation criterion combining (Griffith, 1920)’s energetic condition and (Goldstein and Salganik, 1974)’s principle of local symmetry. The difference between the two papers was that in the more recent one, the local value of the critical energy-release-rate was no longer considered as a constant, but heuristically allowed to depend upon the ratio of the local mode III to mode I stress intensity factors. This led to a much improved, qualitatively acceptable agreement of theory and experiments, for the “threshold” value of the ratio of the unperturbed mode III to mode I stress intensity factors, above which coplanar propagation becomes unstable. In this paper, the analysis is extended to the case where a small additional mode II loading component is present in the initially planar configuration of the crack, generating a small, general kink of this crack from the moment it is applied. The main new effect resulting from presence of such a loading component is that the instability modes present above the threshold must drift along the crack front during its propagation. This prediction may be useful for future theoretical interpretations of a number of experiments where such a drifting motion was indeed observed.
In this study, stacked monolayers of two-dimensional (2D) materials present a new class of hybrid materials with tunable optoelectronic properties determined by their stacking orientation, order, and atomic registry. Atomic-resolution Z-contrast scanning transmission electron microscopy (AR-Z-STEM) and electron energy loss spectroscopy (EELS) can be used to determine the exact atomic registration between different layers, in few-layer 2D stacks, however fast optical characterization techniques are essential for rapid development of the field. Here, using two- and three-layer MoSe 2 and WSe 2 crystals synthesized by chemical vapor deposition we show that the generally unexplored low frequency (LF) Raman modes (< 50 cm -1 ) that originate from interlayer vibrations can serve as fingerprints to characterize not only the number of layers, but also their stacking configurations. Ab initio calculations and group theory analysis corroborate the experimental assignments determined by AR-Z-STEM and show that the calculated LF mode fingerprints are related to the 2D crystal symmetries.
Here, the covalent bond classification (CBC) method represents a molecule as ML l X x Z z by evaluating the total number of L, X and Z functions interacting with M. The CBC method is a simplistic approach that is based on the notion that the bonding of a ligating atom (or group of atoms) can be expressed in terms of the number of electrons it contributes to a 2-electron bond. In many cases, the bonding in a molecule of interest can be described in terms of a 2-center 2-electron bonding model and the ML l X x Z z classification can be derived straightforwardly by considering each ligand independently. However, the bonding within a molecule cannot always be described satisfactorily by using a 2-center 2-electron model and, in such situations, the ML l X x Z z classification requires a more detailed consideration than one in which each ligand is treated in an independent manner. The purpose of this article is to provide examples of how the ML l X x Z z classification is obtained in the presence of multicenter bonding interactions. Specific emphasis is given to the treatment of multiple π-acceptor ligands and the impact on the v n configuration, i.e. the number of formally nonbonding electrons on an element of interest.
Error-field penetration in reversed magnetic shear (RMS) configurations is numerically investigated by using a two-dimensional resistive magnetohydrodynamic model in slab geometry. To explore different dynamic processes in locked modes, three equilibrium states are adopted. Stable, marginal, and unstable current profiles for double tearing modes are designed by varying the current intensity between two resonant surfaces separated by a certain distance. Further, the dynamic characteristics of locked modes in the three RMS states are identified, and the relevant physics mechanisms are elucidated. The scaling behavior of critical perturbation value with initial plasma velocity is numerically obtained, which obeys previously established relevant analytical theory in the viscoresistive regime.
We study the role of Rydberg bound-states and continuum levels in the field-induced electronic dynamics associated with the High-Harmonic Generation (HHG) spectroscopy of the hydrogen atom. Time-dependent configuration-interaction (TD-CI) is used with very large atomic orbital (AO) expansions (up to L= 4 with sextuple augmentation and off-center functions) to describe the bound Rydberg levels, and some continuum levels. To address the lack of ionization losses in TD-CI with finite AO basis sets, we employed a heuristic lifetime for energy levels above the ionization potential. The heuristic lifetime model is compared against the conventional atomic orbital treatment (infinite lifetimes), and a third approximation which is TD-CI using only the bound levels (continuum lifetimes go to zero). The results suggest that spectra calculated using conventional TD-CI do not converge with increasing AO basis set size, while the zero lifetime and heuristic lifetime models converge to qualitatively similar spectra, with implications for how best to apply bound state electronic structure methods to simulate HHG. The origin of HHG spectral features including the cutoff and extent of interference between peaks is uncovered by separating field-induced coupling between different types of levels (ground state, bound Rydberg levels, and continuum) in the simulated electronic dynamics. Thus the origin of deviations between the predictions of the semi-classical three step model and the full simulation can be associated with particular physical contributions, which helps to explain both the successes and the limitations of the three step model.
Laser Doppler vibrometer (LDV) is a non-contact optical interferometric system to measure vibrations of structures and machines with a high precision. Normal LDV can only offer a single-point measurement. Scanning LDV is usually impractical to do measurement on transient events. In this paper, a fiber-based self-synchronized multi-point LDV is proposed. The multiple laser beams with different frequency shifts are generated from one laser source. The beams are projected onto a vibrating object, reflected and interfered with a common reference beam. The signal including vibration information of multiple spatial points is captured by one single-pixel photodetector. The optical system is mainly integrated by fiber components for flexibility in measurement. Two experiments are conducted to measure a steady-state simple harmonic vibration of a cantilever beam and a transient vibration of a beam clamped at both ends. In the first measurement, a numerical interpolation is applied to reconstruct the mode shape with increased number of data points. The vibration mode obtained is compared with that from FEM simulation. In transient vibration measurement, the first five resonant frequencies are obtained. The results show the new-reported fiber-based multipoint LDV can offer a vibration measurement on various spatial points simultaneously. With the flexibility of fiber configuration, it becomes more practical for dynamic structural evaluation in industrial areas.
A perturbative approximation of the state specific polarizable continuum model (PCM) symmetry-adapted cluster-configuration interaction (SAC-CI) method is proposed for efficient calculations of the electronic excitations and absorption spectra of molecules in solutions. This first-order PCM SAC-CI method considers the solvent effects on the energies of excited states up to the first-order with using the zeroth-order wavefunctions. This method can avoid the costly iterative procedure of the self-consistent reaction field calculations. The first-order PCM SAC-CI calculations well reproduce the results obtained by the iterative method for various types of excitations of molecules in polar and nonpolar solvents. The first-order contribution is significant for the excitation energies. The results obtained by the zeroth-order PCM SAC-CI, which considers the fixed ground-state reaction field for the excited-state calculations, are deviated from the results by the iterative method about 0.1 eV, and the zeroth-order PCM SAC-CI cannot predict even the direction of solvent shifts in n-hexane for many cases. The first-order PCM SAC-CI is applied to studying the solvatochromisms of (2,2{sup ′}-bipyridine)tetracarbonyltungsten [W(CO){sub 4}(bpy), bpy = 2,2{sup ′}-bipyridine] and bis(pentacarbonyltungsten)pyrazine [(OC){sub 5}W(pyz)W(CO){sub 5}, pyz = pyrazine]. The SAC-CI calculations reveal the detailed character of the excited states and the mechanisms of solvent shifts. The energies of metal to ligand charge transfer states are significantly sensitive to solvents. The first-order PCM SAC-CI well reproduces the observed absorption spectra of the tungsten carbonyl complexes in several solvents.
We apply Non-orthogonal Configuration Interaction (NOCI) to molecular systems where multielectron excitations, in this case double excitations, play a substantial role: the linear polyenes and β-carotene. We demonstrate that NOCI when applied to systems with extended conjugation, provides a qualitatively correct wavefunction at a fraction of the cost of many other multireference treatments. We also present a new extension to this method allowing for purification of higher-order spin states by utilizing Generalized Hartree-Fock Slater determinants and the details for computing 〈S{sup 2}〉 for the ground and excited states.
Second-order corrections to the restricted active space configuration interaction (RASCI) with the hole and particle truncation of the excitation operator are developed. Theoretically, the computational cost of the implemented perturbative approach, abbreviated as RASCI(2), grows like its single reference counterpart in MP2. Two different forms of RASCI(2) have been explored, that is the generalized Davidson-Kapuy and the Epstein-Nesbet partitions of the Hamiltonian. The preliminary results indicate that the use of energy level shift of a few tenths of a Hartree might systematically improve the accuracy of the RASCI(2) energies. The method has been tested in the computation of the ground state energy profiles along the dissociation of the hydrogen fluoride and N{sub 2} molecules, the computation of correlation energy in the G2/97 molecular test set, and in the computation of excitation energies to low-lying states in small organic molecules.
Ionization rates of molecules have been modeled with time-dependent configuration interaction simulations using atom centered basis sets and a complex absorbing potential. The simulations agree with accurate grid-based calculations for the ionization of hydrogen atom as a function of field strength and for charge resonance enhanced ionization of H{sub 2}{sup +} as the bond is elongated. Unlike grid-based methods, the present approach can be applied to simulate electron dynamics and ionization in multi-electron polyatomic molecules. Calculations on HCl{sup +} and HCO{sup +} demonstrate that these systems also show charge resonance enhanced ionization as the bonds are stretched.
A priori selected configuration interaction (SCI) with truncation energy error [C. F. Bunge, J. Chem. Phys. 125, 014107 (2006)] and CI by parts [C. F. Bunge and R. Carbó-Dorca, J. Chem. Phys. 125, 014108 (2006)] are used to approximate the total nonrelativistic electronic ground state energy of water at fixed experimental geometry with CI up to sextuple excitations. Correlation-consistent polarized core-valence basis sets (cc-pCVnZ) up to sextuple zeta and augmented correlation-consistent polarized core-valence basis sets (aug-cc-pCVnZ) up to quintuple zeta quality are employed. Truncation energy errors range between less than 1 μhartree, and 100 μhartree for the largest orbital set. Coupled cluster CCSD and CCSD(T) calculations are also obtained for comparison. Our best upper bound, −76.4343 hartree, obtained by SCI with up to sextuple excitations with a cc-pCV6Z basis recovers more than 98.8% of the correlation energy of the system, and it is only about 3 kcal/mol above the “experimental” value. Despite that the present energy upper bounds are far below all previous ones, comparatively large dispersion errors in the determination of the extrapolated energies to the complete basis set do not allow to determine a reliable estimation of the full CI energy with an accuracy better than 0.6 mhartree (0.4 kcal/mol)
A versatile heterodyne Doppler Backscattering (DBS) system is used to measure density fluctuation levels (in the wavenumber range kρ{sub s} ≤ 50), and the toroidal E × B flow velocity in the C-2 Field-Reversed Configuration (FRC). Six tunable frequencies in three waveguide bands (26 GHz ≤ f ≤ 90 GHz) are launched using monostatic beam optics, via a quasi-optical beam combiner/polarizer and an adjustable parabolic focusing mirror (inside the vacuum enclosure) achieving Gaussian beam spot sizes of 3–5.5 cm at the X/O-mode cutoff. The DBS system covers plasma densities of 0.8 × 10{sup 13} ≤ n{sub e} ≤ 1 × 10{sup 14} cm{sup −3}, and provides access to the FRC core (up to the field null) and across the FRC separatrix into the scrape-off layer plasma.