Proton magnetic resonance of non-planar condensed benzenoid hydrocarbons

The spectra of the title compounds have been analysed iteratively by computer, and chemical shifts and coupling constants have been determined at infinite dilution (or very low concentration) in carbon tetrachloride. The ortho coupling constants are compared with an empirical equation. The effect of concentration on chemical shifts is qualitatively related to inter-molecular ‘ring current’ effects. The chemical shifts at infinite dilution are to be compared with a new theory in the next paper [7].     

Solvent effects on electronic absorption spectra of donor‐substituted 11,11,12,12‐tetracyano‐9, 10‐anthraquinodimethanes (TCAQs)

Solvent effects on the electronic absorption spectra of donor‐substituted 11,11,12,12‐tetracyano‐9, 10‐anthraquinodimethanes (TCAQs) 1 – 3 have been investigated in 32 well‐selected solvents. These compounds were chosen as model structures for charge‐transfer chromophores featuring second‐ and third‐order nonlinear optical properties. The resulting data were evaluated by means of theoretical models and (semi)empirical correlations determining the optical properties related to electron distribution and polarizability. We found that solvent effects on a polar D‐π‐A system do not depend on the donor/acceptor orientation (HOMO/LUMO localization) but especially on the length of the π‐system in between. The observed solvent effects are described with high accuracy by the applied theoretical models and linear combinations of physical quantities. Solvent polarization, permanent dipole moment, and molar volume substantially affect the longest‐wavelength absorption maxima. Solvent‐induced bathochromic shift resulting from the solvent polarity is described with high accuracy by the Born function. On the other hand, hypsochromic effects of the solvent permanent dipole moment are caused due to the slower reorganization of molecular dipoles compared with the rate of excitation. Solvent polarizability shifts the longest‐wavelength absorption maxima bathochromically with increasing length of the π‐conjugated system. Whereas this effect could be suitably described by the Onsager‐induced polarizability, the orientation polarizability was not found to be important. The solvent molar volume as a hypsochromic shift‐inducing factor is only relevant if the size of the solute and solvent molecules are comparable. If the size of the solute is considerably larger than that of the solvent molecules, the solvent behaves as a ‘shape continuum.’ Copyright © 2008 John Wiley & Sons, Ltd.     

Force between a magnetic tip and an inhomogeneous superconductor at zero field

The force exerted by a semi-infinite inhomogeneous superconductor with a planar interface to vacuum on a magnetic tip is studied theoretically in the absence of external magnetic fields. It is shown that the force has a contribution from inhomogeneities due to material defects with unique characteristics. Defects are taken into account in the London limit by allowing the mass parameter to vary spatially. The contribution from defects to the force is calculated analytically to first order in the deviation of the mass parameter from its constant value for the homogeneous superconductor, assuming that the tip is a point dipole perpendicular to the interface, and that it does not spontaneously create vortex matter. Random point defects and linear localized defects are considered phenomenologically. For each defect type the force dependence on the dipole position coordinates is obtained, and the force magnitudes are estimated numerically. The predictions for the dependence of the linear defect force on the dipole lateral position are found to agree qualitatively with experiment.     

CP violation in gauge theories and the electric dipole moment of the neutron

A nonvanishing contribution to the neutron electric dipole moment in CP-violating gauge theories of the weak interactions, arising from interaction of the photon with two-quark subsystems of the three-bound-quark neutron system, is calculated. In the Kobayashi-Maskawa model the resulting value of the moment is estimated as O(10^?32) e cm; however, strong interaction corrections (gluonic radiative corrections) give quark moment contributions which may be numerically larger (possibly 10^?30±1 e cm). Either case clearly distinguishes gauge-sector CP violation from Higgs-sector CP violation which typically gives a neutron moment of order 10^?24 e cm.     

NOETHER AND TOPOLOGICAL CHARGE OF GAUGE FIELD

"Electric" chaise currents with gauge-dependent isotopic axis are gauge invariant Noether currents. These currnnts include themselves the contribution of gauge field. "Magrnetic" poles are related to the topologically nontrivial orientation of isotopic axis. The dual symmetry trans-forms a known conserved current into infinitely many ved currents. The induced Noether charges of vacuum different chiral boundary condition and the topological background charges always compensate each other.     

Variations in the Geomagnetic Cutoff Rigidity during the Magnetic Storm in March 2015

Variations in the planetary system of the geomagnetic cutoff rigidity during the moderate geomagnetic storm in March 2015 are calculated on the basis of data from cosmic-ray measurements at the world network of stations. The distance to the subsolar point and the radius of the ring current are calculated on the basis of the axisymmetric restricted Earth’smagnetosphere model that takes into account currents at the magnetopause and the ring current. The contribution of the ring current to variations in the geomagnetic cutoff rigidity and to the disturbance storm time (Dst) index is also determined within this model.     

The Sugawara model in general relativity. A. The case for three current vectors (SU (2))

A general method of solving the equations of Sugawara's field theory of currents has been developed, and illustrated by applying it to the set of three currents. These are inserted into Einstein's field equations which have been solved together with the co-variant ‘gauge’ conditions for a gravitational field involving cylindrical symmetry. A further transformation exhibits the triad formed by the current vectors and exhibits clearly the deviations of the line-element from Schwarzschild's exterior solution. In a subsequent paper the case for eight vector currents corresponding toSU (3) will be treated in similar fashion.     

Adiabatic pumping in the mixed-valence and Kondo regimes

We investigate adiabatic pumping through a quantum dot with a single level in the mixed-valence and Kondo regimes using the slave boson mean field approximation. The pumped current is driven by a gauge potential due to time-dependent tunneling barriers as well as by the modulation of the Friedel phase. The sign of the former contribution depends on the strength of the Coulomb interaction. Under finite magnetic fields, the separation of the spin and charge currents peculiar to the Kondo effect occurs.     

Ion track etching revisited: II. Electronic properties of aged tracks in polymers

We compile here electronic ion track etching effects, such as capacitive-type currents, current spike emission, phase shift, rectification and background currents that eventually emerge upon application of sinusoidal alternating voltages across thin, aged swift heavy ion-irradiated polymer foils during etching. Both capacitive-type currents and current spike emission occur as long as obstacles still prevent a smooth continuous charge carrier passage across the foils. In the case of sufficiently high applied electric fields, these obstacles are overcome by spike emission. These effects vanish upon etchant breakthrough. Subsequent transmitted currents are usually of Ohmic type, but shortly after breakthrough (during the track’ core etching) often still exhibit deviations such as strong positive phase shifts. They stem from very slow charge carrier mobility across the etched ion tracks due to retarding trapping/detrapping processes. Upon etching the track’s penumbra, one occasionally observes a split-up into two transmitted current components, one with positive and another one with negative phase shifts. Usually, these phase shifts vanish when bulk etching starts. Current rectification upon track etching is a very frequent phenomenon. Rectification uses to inverse when core etching ends and penumbra etching begins. When the latter ends, rectification largely vanishes. Occasionally, some residual rectification remains which we attribute to the aged polymeric bulk itself. Last not least, we still consider background currents which often emerge transiently during track etching. We could assign them clearly to differences in the electrochemical potential of the liquids on both sides of the etched polymer foils. Transient relaxation effects during the track etching cause their eventually chaotic behaviour.     

Light-cone physics,current algebra and PCAC

It is shown that the light-cone operator expansion of the product of two SU(3) ? SU(3) currents or divergences, the requirement of maximal analyticity of the second kind, and the mathematical method of analytic continuation can be used to shed light on the validity and meaning of the Ward-Takahashi identities, of the Bjorken-Johnson-Low limit and in general of sum rules derived from current algebra either at equal time or on the light cone. In particular we give a definite content to the PCAC hypothesis in terms of the ‘dimension’ of the axial divergence and suggest some specific values for this ‘dimension’. It is also shown that the requirement of maximal analyticity of the second kind and gauge invariance impose a non-trivial condition on the Cornwall-Corrigan-Norton sum rule.     

Ultra-compact terahertz switch with graphene ring resonators

We propose and numerically demonstrate a compact terahertz wave switch which is composed of two graphene waveguides and three graphene ring resonators. Changing the bias voltage of the Fermi level in the center graphene ring, the resonant mode can be tuned when the plasmon waves in the waveguides and rings are coupled. We theoretically explain their mechanisms as being due to bias voltage change induced carrier density of graphene modification and the coupling coefficients of graphene plasmon effect after carrier density change, respectively. The mechanism of such a terahertz wave switch is further theoretically analyzed and numerically investigated with the aid of the finite element method. With an appropriate design, the proposed device offers the opportunity to ‘tune' the terahertz wave ON–OFF with an ultra-fast, high extinction ratio and compact size. This structure has the potential applications in terahertz wave integrated circuits.     

基于垂直引线和调制电流的三线环形磁导引

提出了一种在单层原子芯片上实现闭合且导引中心无磁场零点的环形磁导引的新方案. 芯片表面刻蚀的导线结构由同心等距三环线构成, 三环线的电流引线垂直于芯片表面. 加载直流电流后, 这种构型即可在芯片表面附近产生闭合的环形磁导引. 交流调制三环线电流后, 环形磁导引的势能极小值附近不再存在磁场零点且其磁场起伏小. 这种方案可用于基于物质波干涉的原子芯片陀螺仪研究.     

Molecular orbital theory of aromatic ring currents

The London theory of the diamagnetic susceptibility of conjugated hydrocarbons is extended in a manner which leads to detailed information about the distribution of interatomic currents induced by a general magnetic field. The method is illustrated by a calculation of the currents flowing round the two closed rings of azulene in a uniform field. This suggests that the larger current flows in the five-membered ring.     

Exact quantisation of the relativistic Hopfield model

We investigate the quantisation in the Heisenberg representation of a relativistically covariant version of the Hopfield model for dielectric media, which entails the interaction of the quantum electromagnetic field with the matter dipole fields, represented by a mesoscopic polarisation field. A full quantisation of the model is provided in a covariant gauge, with the aim of maintaining explicit relativistic covariance. Breaking of the Lorentz invariance due to the intrinsic presence in the model of a preferred reference frame is also taken into account. Relativistic covariance forces us to deal with the unphysical (scalar and longitudinal) components of the fields, furthermore it introduces, in a more tricky form, the well-known dipole ghost of standard QED in a covariant gauge. In order to correctly dispose of this contribution, we implement a generalised Lautrup trick. Furthermore, causality and the relation of the model with the Wightman axioms are also discussed.     

Radiative Corrections to Non-Abelian Gauge Theory in Homogeneous Self-Dual Backgrounds

We study the Euclidean version of non-Abelian gauge theories in homogeneous background fields with due regard of negative and zero modes of the gauge field kernel. For general gauge group and general background but without external currents we prove a relation between the propagators belonging to different gauge fixings. Specializing to a self-dual homogeneous background we derive nonperturbatively the propagators. Next we calculate the matter field contribution to the renormalized polarization tensor using a modified dimensional regularization scheme. We prove the validity of a modified Ward identity.     

Mechanistic model for the dielectric spectrum of a simple dielectric material

ABSTRACT

In this paper, we perform molecular dynamics simulations of a dielectric fluidic material composed of permanent molecular dipoles. The dielectric spectrum features two peaks at lower frequencies than the system phonon frequency. The primary peak is observed at all temperatures studied and shifts toward lower frequencies as the temperature decreases. During this shift, the secondary peak emerges with a higher peak frequency than the primary peak. The secondary peak amplitude increases as the temperature decreases. Both peaks are dependent on the wavevector; in the small wavevector regime, the primary peak is shifted to higher frequencies as the wavevector squared and the secondary peak amplitude increases as the wavevector increases, but shows no shift in frequency. From the polarisation balance equation, we propose a model for the dielectric spectrum. This captures the spectrum features, and we conjecture that the primary peak is due to dipole moment correlations (Debye-type) and the secondary peak is due to the correlation between the dipole moment and a microscopic local field.     

Influence of the Thomson effect on the pulse heating of high-current electrical contacts

Pulse heating of high-current contacts is notable for the presence of considerable temperature gradients in the contact area, which cause the Thomson effect—the appearance of thermoelectric currents. The amount of this effect against conventional Joule heat release is quantitatively estimated. Pulse heating of electrical contacts is numerically simulated with the use of the Comsol program package. It is demonstrated that thermoelectric currents make a negligible contribution to heating in the case of copper contacts.     

NaOH溶液表面PARC18自组装手性的变化

具有共轭结构的非手性分子在界面通过自组装能够形成手性超分子,这种自发对称性破缺的过程为解释生命起源提供了线索,相关研究具有重要的科学意义。目前,尽管文献中对于界面手性自组装的机理有了详细的探讨,但对于手性结构的动力学过程缺乏深入的研究。为了阐明界面自组装手性是否会随时间变化,利用二次谐波-线二色谱方法(SHG-LD)研究了偶氮苯衍生物PARC18在气/液界面的超分子自组装手性。结果表明,PARC18在纯水表面形成了手性状态稳定的宏观结构,而在亚相为NaOH溶液时,界面形成的手性结构状态随时间变化。此外,在纯水表面,谐波信号主要源于电偶极矩的贡献,而在NaOH溶液表面,磁偶极距对谐波信号,尤其是手性信号的贡献占主导。推测这是由于在碱性条件下,界面的PARC18分子发生构型异构化,分子中的两个发色团相互耦合,导致手性结构发生变化,同时增强了磁偶极的贡献。     

Chemical Shift and Its Uses as an Electronic Parameter in Structure-Activity Correlations

Apparent correlations are found between the N-H chemical shifts of congeneric series of compounds and the dipole moments of the molecules, such as lactams and thiolactams, cyclic ureas and thioureas. When there is a high degree of correlation, either the N-H chemical shift or the dipole moment of the molecule can be used as an electronic parameter in correlating the biological activity with the chemical structure. In a series of substituted salicylaldehydes the Hammett σ constant gives better correlation with the biological activity than the O-H chemical shift. This is probably due to the anisotropic effect of the substituent besides the electronic effect. Other factors affecting the N-H chemical shift, e.g. intramolecular hydrogen-bonding of nitrosoureas and the deshielding effect of a benzene ring, in o-phenyleneureas are also presented. In spite of the limitations, the chemical shifts of many compounds can be obtained very easily, therefore, their uses in structure-activity correlations deserve further investigation.