Localization and Screening Enhancement in Asymmetric Binary Ionic Mixtures

The equation of state of binary ionic mixtures of similar ions, such as nitrogen, oxygen and carbon, has been extensively studied. The study of dense asymmetric mixtures, where Z₂ >> Z₁, has primarily focused on mixtures of hydrogen and iron at solar conditions. Using molecular dynamics simulations, we examine the behavior of highly asymmetric binary ionic mixtures, where the coupling of the high‐Z species may be orders of magnitude higher than the coupling of the low‐Z species. For the conditions we have studied, we find that strong correlations and signatures of solidification occur in the high‐Z species, while the low‐Z species exists as a freely flowing fluid within the high‐Z solid matrix. Solidification of the low‐Z species is correlated with the coupling between the two components. Using the Widom expansion method, we compute the plasma screening enhancement of the nuclear reaction rates for Z = 1 in a high‐Z matrix. We also provide some estimates of the coefficient of binary diffusion in the mixture. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

On structural and spectroscopic differences between quinoline‐2‐carboxamides and their N‐oxides in the solution and solid state

Intramolecular hydrogen bonding in the primarily and secondarily substituted quinoline‐2‐carboxamides and their N‐oxides has been studied in the solution by multinuclear NMR spectroscopy. Hydrogen bonding patterns and supramolecular arrangement in the solid state have been determined by single crystal X‐ray analysis. In quinoline‐2‐carboxamides weak, nonlinear intramolecular N? H…N hydrogen bond is present, but in the solid state the intermolecular hydrogen bonds and packing forces are the factors that decide on the properties of 3D structures. In quinoline‐2‐carboxamide N‐oxides the most important structural features are the intramolecular hydrogen bonds. Details of different weak interactions and resulting 3D arrangement of molecules are discussed. In the solution, two separate ¹H signals are observed for the primary quinoline‐2‐carboxamides in the range from ca. 5.8 to 8.1 ppm. The chemical shifts of the NH group's proton for studied R′‐quinoline‐2‐R‐carboxamides are in the range from 8.1 to 8.4 ppm. For the N‐oxide of 4‐R′‐quinoline‐2‐carboxamides (R′ = H, Me, OPh, Cl and Br), the values of the proton chemical shifts of the NH group in the range from 10.78 to 11.38 ppm (for primary amides) indicating that this group forms hydrogen bonds with the oxygen of the N‐oxide group. This bond is stronger than the N? H…N bond in quinoline‐2‐carboxamides. For the secondary amide N‐oxides, the δ(NH) values are increasing from 11.25 to 11.77 ppm in the sequence of substituents 4‐Br < 4‐Cl < 4‐H < 4‐Me < 4‐OPh. For 4‐substituted compounds these values depend also on the substituent effect. Copyright © 2009 John Wiley & Sons, Ltd.     

Non-local mean field effect on nuclei near sub-shell

Evolutions of single-particle energies and Z=64 sub-shell along the isotonic chain of N=82 are investigated in the density dependent relativistic Hartree–Fock (DDRHF) theory in comparison with other commonly used mean field models such as Skyrme HF, Gogny HFB and density dependent relativistic Hartree model (DDRMF). The pairing is treated in the BCS scheme, except for Gogny HFB. It is pointed out that DDRHF reproduces well characteristic features of experimental Z-dependence of both spin–orbit and pseudo-spin–orbit splittings around the sub-shell closure Z=64. Non-local exchange terms of the isoscalar σ and ω couplings play dominant roles in the enhancements of the spin–orbit splitting of proton 2d states, which is the key ingredient to give the Z=64 sub-shell closure properly. On the other hand, the π and ρ tensor contributions for the spin–orbit splitting cancel each other and the net effect becomes rather small. The enhancement of the sub-shell gaps towards Z=64 is studied by the DDRHF, for which the local terms of the scalar and vector meson couplings are found to be important.     

Fluorescence emission enhancement in substituted 3-styrylindoles in the solid state

Fluorescence emission properties of substituted 3-styrylindoles viz 3-(2-phenylethenyl-E)-NH-indole (1), 3-[2-(4-cyanophenyl)ethenyl-E]-NH-indole (2), and 3-(2-cyano-2-phenylethenyl-Z]-NH-indole (3) in n-hexane, THF–H₂O binary mixtures and solid state are reported. In general, fluorescence efficiency in solid state is found to be much higher than in n-hexane solution. The fluorescence enhancement in solid state is attributed to restricted intramolecular motions. Interestingly, the molecules of 3 in solid state are also bound together through intermolecular hydrogen bonds yielding polymer like structure, leading to further enhancement of fluorescence emission. In THF–H₂O binary mixtures, drastic enhancement of fluorescence efficiency is observed due to aggregate formation.     

Low energy muonic hydrogen reactions with heavy atoms

Average s-wave cross-sections appropriate for liquid hydrogen temperatures are calculated with the aid of an in-coming wave boundary condition for the muon transfer process μ^-p + Z → (μ^-Z)¹ + p on heavy atoms. The surface-correlated nature of the heavy atom X-rays is emphasized.     

Characteristics of the backscattering of moderate-energy electrons by solids having different atomic numbers

The coefficient of backscattering of primary electrons is discussed as a function of their energy and atomic number Z. The amplitude of the wave function obtained in the first Born approximation and the Thomas-Fermi atom model are used to calculate the constant for screening of the electric field of the nucleus by atomic electrons. The theoretically calculated integral backscattering coefficients of primary electrons are compared with the experimental values in the range 12<Z<92 for primary electron energies of 10 and 40 keV. Possible applications of these results are indicated. Zh. Tekh. Fiz. 69, 40–45 (June 1999)     

Experimental observation of excited state muon transfer in mixtures of hydrogen isotopes

Molecular dynamic (MD) computer simulations are used to investigate the stopping of heavy ions in strongly coupled electron plasmas. Our results show, that in this regime collisions between the electrons as well as non-linear screening effects yield at low ion velocities a dependence of the stopping power on the ion chargeZ which scales like Z^1.43 instead of the usual Z² ln(const/Z)-scaling for weak coupling. This is connected with an enhanced local density of electrons around a highly charged, slow ion.Supported by the Bundesministerium für Bildung und Forschung (BMBF), the Gesellschaft für Schwerionenforschung Darmstadt (GSI) and the European Community.     

Time‐resolved resonance Raman and density functional theory study of the photochemistry of 4‐benzoylpyridine in acetonitrile and 2‐propanol

A nanosecond time‐resolved resonance Raman (ns‐TR³) spectroscopic investigation of the intermolecular hydrogen‐abstraction reaction of the triplet state of 4‐benzoylpyridine (4‐BPy) in 2‐propanol solvent is reported. The TR³ results reveal a rapid hydrogen abstraction (<10 ns) by the 4‐BPy triplet state (nπ*) with the 2‐propanol solvent, leading to formation of a 4‐BPy ketyl radical and an associated dimethyl ketyl radical partner from the solvent. The recombination of these two radical species occurs with a time constant about 200 ns to produce a para‐N‐LAT (light absorbing transient). The structure, major spectral features, and identification of the ketyl radical and the para‐N‐LAT coupling complex have been determined and confirmed by comparison of the TR³ results with results from density functional theory (DFT) calculations. A reaction pathway for the photolysis of 4‐BPy in 2‐propanol deduced from the TR³ results is also presented. The electron‐withdrawing effect of the heterocyclic nitrogen for 4‐BPy on the triplet state makes it have a significantly higher chemical reactivity for the hydrogen abstraction with 2‐propanol compared to the previously reported corresponding benzophenone triplet reaction under similar reaction conditions. In addition, the 4‐BPy ketyl radical reacts with the dimethyl ketyl radical to attach at the para‐N atom position of the pyridine ring to form a cross‐coupling product such as 2‐[4‐(hydroxy‐phenyl‐methylene)‐4h‐pyridin‐1‐yl]‐propan‐2‐ol instead of attacking at the para‐C atom position as was observed for the corresponding benzophenone reaction reported in an earlier study. Copyright © 2008 John Wiley & Sons, Ltd.     

Measuring polarization in the x‐ray range: simulation for the impact gas mixture and pressure in gaseous detectors

The development of new technology in micropattern gaseous detectors makes it possible to measure x‐ray polarization for energies where the photoelectric effect is the main mechanism of interaction with matter. In a previous work, we showed that a modification of the Geant4 simulation code is a useful toolkit to simulate the photoelectric interaction of linearly polarized x‐rays with micropattern gas detectors. In particular, by properly taking into account the direction of the photoelectron, we developed a new calculation of the final state. We simulated one experimental setup found in the literature and showed that the simulation results obtained are in agreement with the experimental data. In this work, we present new results on simulation of a mixture of two gases with different pressures and study the impact in the modulation factor. The simulations were done for both low and high Z mean mixture. With these gas mixtures, we observed that the modulation factor was greater for a low Z mixture than that with a high Z, but the efficiency was opposite. We also observed that the modulation factor for high Z was influenced by the absorption edge of the photoelectric cross section. Copyright © 2009 John Wiley & Sons, Ltd.     

Flavour dynamics with general scalar fields

We consider a spontaneously broken gauge theory based on the standard model (SM) group with scalar fields that carry arbitrary representations of G, and we investigate some general properties of the charged and neutral current involving these fields. In particular we derive the conditions for having real or complex couplings of the Z boson to two different neutral or charged scalar fields, and for the existence of CP-violating Z-scalar-scalar couplings. Moreover, we study models with the same fermion content as in the SM, with one SU(2) Higgs singlet, and an arbitrary number of Higgs doublets. We show that the structure of the Z-Higgs boson and of the Yukawa couplings in these models can be such that CP-violating form factors which conserve chirality are induced at the one-loop level. Received: 18 December 1998 / Published online: 22 March 1999     

The generalized dynamical equation and the vacuum polarization effect in hydrogenlike atoms

Based on the generalized dynamical equation, vacuum polarization effects are studied within the scope of the bound state theory in quantum electrodynamics. We find a vacuum-polarization correction to the Lamb shift for the 1S state of the hydrogen atom on the order of (α/π)²(Zα)⁴ that is not considered in the standard theory of bound states in quantum electrodynamics.     

Ionization of hydrogen and helium atoms by highly charged fast ions in collisions with small momentum transfer

Ionization of hydrogen and helium atoms is studied for the case of “soft” collisions with highly charged fast ions with v≲Z≪v² and v≫v ₀, where Z is the ion charge, v is the collision velocity, and v ₀∼1 is the characteristic velocity of the electron in the ground state of the atom. Analytical expressions are derived for the singly and doubly differential cross section for ionization of a hydrogen atom accompanied by the ejection of a slow electron v _e≲v ₀, where v _e is the velocity of the ejected electron with respect to the recoil ion). The results are generalized to the case of single ionization of helium. It is shown that soft collisions provide the main contribution to the hydrogen ionization cross section and for all practical purposes determine the cross section for single ionization of helium. The asymmetry in the angular distribution of the ejected slow electrons and the properties of momentum exchange in such collisions are discussed. Finally, a formula for the cross section for single ionization of helium is proposed. Zh. éksp. Teor. Fiz. 112, 1966–1977 (December 1997)     

Application of intense ion beams to planetary physics research at the Facility for Antiprotons and Ion Research facility

This paper presents detailed 2D hydrodynamic simulations of implosion of a multi‐layered cylindrical target that is driven by an intense uranium beam. The target is comprised of a thick, high‐Z, high‐ρ cylindrical shell that encloses a sample material (Fe in the present case). Two options have been used for the focal spot geometry: an annular form and a circular form. The purpose of this work is to show that an intense heavy‐ion beam can induce the extreme physical conditions in the sample material similar to those that exist in the planetary cores. In this study, we use parameters of the beam that will be generated at the Facility for Antiprotons and Ion Research (FAIR), Darmstadt, in a few years' time. Production of these high‐energy‐density (HED) samples will allow us to study planetary physics in the laboratory. It is to be noted that planetary physics research is an important part of the FAIR HED physics program. A dedicated experiment named LAboratory PLAnetary Sciences (LAPLAS) has been proposed for this purpose. These simulations show that in such experiments an Fe sample can be imploded to the Earth's core conditions and to those in more massive rocky planets called Super‐Earths. Similarly, implosion of hydrogen and water samples will generate the core conditions of solar and extrasolar hydrogen‐rich gas giants and water‐rich icy planets, respectively. The LAPLAS experiments will thus provide very valuable information on the equation of state and transport properties of matter under extreme physical conditions, which will help scientists understand the structure and evolution of the planets in our solar system as well as of the extrasolar planets.     

Search for Z’ → WW at LHC with the ATLAS detector

The potential for measuring the Z‘WW coupling with the ATLAS detector at the LHC is investigated under conditions of low and high luminosity. It is estimated that detection of the decay channel Z’ → WW → lν _l jj is possible with 300 fb ⁻¹, for a Z’ boson with sequential model couplings and with a mass up to 2.2 TeV.     

Neutron-induced reaction rates for the <Emphasis Type="Italic">r</Emphasis>-process

Neutron-induced reaction rates for the formation of heavy and superheavy nuclei in the astrophysical r-process are presented. Neutron-induced reactions, including fission and neutron capture, at astrophysical temperatures are treated within the framework of the statistical model and calculated for targets with the atomic number 84 < Z < 118, using different mass and fission barrier predictions. The dependence of heavy element yields from nuclear explosions on the target nuclei, nuclear reactions, and nuclear models is discussed.     

Reorientation dynamics in liquid alcohols from Raman spectroscopy

Polarized Raman spectroscopy has been employed to study the reorientational, or more specifically the translational relaxation dynamics, of alcohol molecules in pure liquids and aqueous solutions. It is found from the spectral width measurements that alcohol molecules in pure liquids have typically translational relaxation times on the order of picoseconds, following the order methanol < ethanol < i‐propanol < n‐propanol. Temperature‐dependent measurements show that hydrogen‐bonding (HB) and hydrophobic interactions control the translational motion. The hydrophobic interaction reduces the relaxation time more apparently in view of the  CH₃ group than the skeleton motion. For alcohol–water mixtures, the increase of water concentration generally slows down the relaxation process in a non‐monotonic behavior. However, the trend stops at a certain point and the motion of alcohol molecules becomes faster when the alcohol concentration further drops. Different mechanisms have been proposed to interpret these observations, which might be helpful to gain deeper insight into the HB networks of alcohols with water. Our study strongly illustrates that Raman spectroscopy can be applied to the study of fast translational motion of molecules in HB systems. Copyright © 2011 John Wiley & Sons, Ltd.     

Γ(Z → b ): A signature of hard mass terms for a heavy top

We calculate analytically the weak radiative corrections to the weak neutral current gauge boson-bottom fermion vertex, keeping the mass m_t of the internal fermion line for the relevant diagrams. We find, to order α, a hard mass-term dependence m_t²/M_W² of the amplitude, for large m_t values. Its origin comes from the unphysical charged Higgs coupling to fermions in the renormalizable gauge or, equivalently, from the longitudinal charged gauge boson couplings. The diagonal Z⁰ decay width to b-quarks decreases, due to these weak radiative corrections, by 0.6%–2.5% when the top mass m_t varies from 45 to 200 GeV.     

The isospin admixture of the ground state and the properties of the isobar analog resonances in medium and heavy mass nuclei

Within the framework of quasiparticle random phase approximation (QRPA), Pyatov-Salamov method [23] for the self-consistent determination of the isovector effective interaction strength parameter, restoring a broken isotopic symmetry for the nuclear part of the Hamiltonian, is used. The isospin admixtures in the ground state of the parent nucleus, and the isospin structure of the isobar analog resonance (IAR) state were investigated with the inclusion of the pairing correlations between nucleons for the medium and heavy mass regions: 80 <A < 90, 102 <A < 124, and 204 <A < 214. It was determined that the influence of the pairing interaction between nucleons on the isospin admixtures in the ground state and the isospin structure of the IAR state is more pronounced for the light isotopes (N ≈ Z) of the investigated nuclei     

Uniqueness of Ground States for Short-Range Spin Glasses in the Half-Plane

We consider the Edwards-Anderson Ising spin glass model on the half-plane \mathbbZ ×\mathbbZ⁺{\mathbb{Z} \times \mathbb{Z}^+} with zero external field and a wide range of choices, including mean zero Gaussian for the common distribution of the collection J of i.i.d. nearest neighbor couplings. The infinite-volume joint distribution K(J,a){\mathcal{K}(J,\alpha)} of couplings J and ground state pairs α with periodic (respectively, free) boundary conditions in the horizontal (respectively, vertical) coordinate is shown to exist without need for subsequence limits. Our main result is that for almost every J, the conditional distribution K(a | J){\mathcal{K}(\alpha\,|\,J)} is supported on a single ground state pair.     

Vibrational spectra,X‐ray and molecular structure of 1H‐ and 3H‐imidazo[4,5‐b]pyridine and their methyl derivatives: DFT quantum chemical calculations

Molecular structure, vibrational energy levels and potential energy distribution of 1H‐imidazo[4,5‐b]pyridine, 3H‐imidazo[4,5‐b]pyridine, 5‐methyl‐1H‐imidazo[4,5‐b]pyridine, 6‐methyl‐1H‐imidazo[4,5‐b]pyridine and 7‐methyl‐3H‐imidazo[4,5‐b]pyridine were determined using density functional theory (DFT) at the B3LYP/6‐31G(d,p) level. The optimised bond lengths and bond angles are in good agreement with the X‐ray data of 5‐methyl‐1H‐imidazo[4,5‐b]pyridine obtained in the present work (Pbca space group; a = 8.660(2), b = 11.078(2), c = 11.078(3) Å, Z = 8). The N⁺H group plays the role of a proton donor in a medium strong hydrogen bond of the type N H…N, linking the N‐atom of the pyridine with the adjacent molecule related by the symmetry operation: 1/2 − x, y − 1/2, z(N…N = 2.869(25) Å). The presence of hydrogen bond is confirmed by appearance in the IR spectra of a very broad and strong contour in the 2000–3100 cm⁻¹ range. The place of substitution of the methyl group at the pyridine ring influences the proton position of the NH group at the imidazole unit. Copyright © 2007 John Wiley & Sons, Ltd.