Local physical quantities for spin based on the relativistic quantum field theory in molecular systems

Local physical quantities for spin are investigated on the basis of the four‐ and two‐component relativistic quantum theory. In the quantum field theory, local physical quantities for spin such as the spin angular momentum density, spin torque density, zeta force density, and zeta potential play important roles in spin dynamics. We discuss how to calculate these local physical quantities based on the two‐component relativistic quantum theory. Some different types of relativistic numerical calculations of local physical quantities in Li atom and C₆H₆ are demonstrated and compared. Local physical quantities for each orbital are also discussed, and it is seen that a total local zeta potential is given as a result of some cancellation of large contributions from each orbital. © 2016 Wiley Periodicals, Inc.     

Hydration process of Na2- in small water clusters: photoelectron spectroscopy and theoretical study of Na2- (H2O)n

Photoelectron spectroscopy (PES) of Na2- (H2O)n (n < or = 6) was investigated to examine the solvation of sodium aggregates in small water clusters. The PES bands for the transitions from the anion to the neutral ground and first excited states derived from Na2 (1(1)Sigmag+) and Na2 (1(3)Sigmau+) shifted gradually to the blue, and those to the higher-excited states correlated to the 3(2)S + 3(2)P asymptote dropped down rapidly to the red and almost degenerated on the 1(3)Sigmau+-type band at n = 4. Quantum chemical calculations for n up to 3 showed that the spectra can be ascribed to structures where one of the Na atoms is selectively hydrated. From the electron distributions, it is found that the Na- -Na+(H2O)n- -type electronic state grows with increasing cluster size, which can be regarded as a sign of the solvation of Na2- with ionization of the hydrated Na.     

Regeneration of levulinic acid from loaded-organic phase: equilibrium,kinetic studies and process economics

Regeneration of carboxylic acids from the loaded-organic phase is an essential step to complete the reactive extraction process. A study on the regeneration of levulinic acid from loaded-organic phase (methyl isobutyl ketone + tri-n-octylamine + acid) was carried out using various techniques including NaOH, temperature swing, diluent swing, and tri-methylamine methods. Equilibrium data obtained show that among all the methods, the recovery of acid is the highest for the tri-methylamine method when the molar ratio of tri-methylamine to levulinic acid concentrations is greater than 1. Kinetic studies performed for the tri-methylamine method showed that there are no changes in the specific rate of extraction with changes in stirrer speed rate and phase volume ratio (V _aq/V _org), and the overall order of reaction is 1.5. Based on the effects of stirrer speed and phase volume ratio on the specific rate of extraction, the reaction was concluded to occur in the fast regime. Also, about 80% of acid was recovered by the evaporation of tri-methylamine phase at 104–140 °C. A detailed economic evaluation for the recovery of levulinic acid using reactive extraction for a feed rate of 2 m³ h^?1 shows that the payback period for recovering capital investment is 0.49 years.     

Synthesis of 1,2-naphthalenediol derivatives by Rh-catalyzed intermolecular OH insertion reaction of 1,2-diazonaphthoquinones with water and alcohols

Rh(II)-catalyzed OH insertion reaction of diazonaphthoquinones with water or alocohols proceeded to yield 1,2-naphthalenediol derivatives.     

Spectroscopy of η′ Mesic Nuclei with (p, d) Reaction

We are going to perform an inclusive spectroscopy experiment of η′ mesic nuclei with the ¹²C(p,d) reaction to study in-medium properties of the η′ meson. In nuclear medium, the η′ meson mass may be reduced due to partial restoration of chiral symmetry. In case of sufficiently large mass reduction and small absorption width of η′ at normal nuclear density, peak structures of η′ mesic states in ¹¹C will be observed near the η′ emission threshold even in an inclusive spectrum. The experiment will be carried out at GSI with proton beam supplied by SIS using FRS as a spectrometer. The detail of the experiment is described.     

Thermalization in one- plus two-body ensembles for dense interacting boson systems

Employing one- plus two-body random matrix ensembles for bosons, temperature and entropy are calculated, using different definitions, as a function of the two-body interaction strength λ   for a system with 10 bosons (m=10$m=10$) in five single-particle levels (N=5$N=5$). It is found that in a region λ∼_λt$\lambda \sim {\lambda }_t$, different definitions give essentially the same values for temperature and entropy, thus defining a thermalization region. Also, (m,N)$(m,N)$ dependence of _λt${\lambda }_t$ has been derived. It is seen that _λt${\lambda }_t$ is much larger than the λ values where level fluctuations change from Poisson to GOE and strength functions change from Breit–Wigner to Gaussian.     

Brillouin zone unfolding of complex bands in a nearest neighbour tight binding scheme

Complex bands k(⊥)(E) in a semiconductor crystal, along a general direction n, can be computed by casting Schr?dinger's equation as a generalized polynomial eigenvalue problem. When working with primitive lattice vectors, the order of this eigenvalue problem can grow large for arbitrary n. It is, however, possible to always choose a set of non-primitive lattice vectors such that the eigenvalue problem is restricted to be quadratic. The complex bands so obtained need to be unfolded onto the primitive Brillouin zone. In this paper, we present a unified method to unfold real and complex bands. Our method ensures that the measure associated with the projections of the non-primary wavefunction onto all candidate primary wavefunctions is invariant with respect to the energy E.     

The effect of respiratory oscillations in heart rate on detrended fluctuation analysis

Characterization of heart rate using detrended fluctuation analysis (DFA) is impeded by respiratory oscillations. In particular, the short-term exponent measured from 15 to 30 beats is compromised in the DFA. We reconstruct respiratory signal from electrocardiograms and attenuate the respiratory oscillation in the heart rate using a frequency-dependent subtraction approach. We validate this method by applying it to an electrocardiogram signal simulated using a coupled differential equation with the respiratory oscillation modelled using a sine function. The exponent estimated using the proposed approach agreed with the exponent incorporated in the model within a narrow range. In contrast, the exponent obtained from the raw data deviated from the expected value. Furthermore, the exponents obtained for the raw heart rate are smaller than the exponents obtained for the respiration oscillation attenuated heart rate. We apply this approach to heart rate measured from 12 preterm infants that were being treated for prematurity related complications. As observed in the simulated data, we show that compared to the raw heart rate, the respiratory oscillation attenuated heart rate shows higher short-term exponent (p < 0.001).     

Observation of Diastereomeric Interconversions of β‐Sulfinylsubporphyrins as Evidence for Bowl Inversion

B‐Methoxy β‐(4‐methoxyphenylsulfinyl)subporphyrin and B‐phenyl β‐(4‐methoxyphenylsulfinyl)subporphyrin were synthesized by oxidation of the corresponding β‐sulfanylsubporphyrins with m‐chloroperbenzoic acid and were separated into diastereomers, respectively. B‐Methoxy subporphyrin diastereomers were interconverted to each other in methanol or ethanol, whereas such interconversion was not observed for B‐phenyl subporphyrin diastereomers even at high temperature. Diastereomeric interconversions of B‐methoxy subporphyrins were dramatically accelerated by addition of trifluoroacetic acid. These results suggest that the diastereomeric interconversions of B‐methoxy subporphyrins, namely, their bowl inversions, proceed via a mechanism involving protonation‐induced generation of subporphyrin borenium cations followed by nucleophilic attacks by alcohols.