Shallow donor states induced by in-diffused Cu in ZnO: a combined HREELS and hybrid DFT study

A combined experimental and first principles study of Cu defects in bulk ZnO is presented. Cu particles are epitaxially deposited on the polar O-ZnO(0001) surface at room temperature. Upon heating, a broadening of the quasielastic peak in high resolution electron energy loss spectra is observed, corresponding to an electronic doping effect of Cu atoms in bulk ZnO with an ionization energy of 88 meV. Cu impurities in ZnO, although commonly acting as acceptors, are presently observed to induce shallow donor states. We assign these to interstitial Cu species on the basis of a hybrid density functional study.     

Structure of neutron stars in R-squared gravity

The effects implied for the structure of compact objects by the modification of General Relativity (GR) produced by the generalization of the Lagrangian density to the form $f(R)=R+\alpha R^2$ , where $R$ is the Ricci curvature scalar, have been recently explored. It seems likely that this squared-gravity may allow heavier Neutron Stars (NSs) than GR. In addition, these objects can be useful to constrain free parameters of modified-gravity theories. The differences between alternative gravity theories are enhanced in the strong gravitational regime. In this regime, because of the complexity of the field equations, perturbative methods become a good choice to treat the problem. Following previous works in the field, we performed a numerical integration of the structure equations that describe NSs in $f(R)$ -gravity, recovering their mass-radius relations, but focusing on particular features that arise from this approach in the profiles of the NS interior. We show that these profiles run in correlation with the second-order derivative of the analytic approximation to the Equation of State (EoS), which leads to regions where the enclosed mass decreases with the radius in a counter-intuitive way. We reproduce all computations with a simple polytropic EoS to separate zeroth-order modified gravity effects.     

Sensitization of spinal cord nociceptive neurons with a conjugate of substance P and cholera toxin

Background  

Several investigators have coupled toxins to neuropeptides for the purpose of lesioning specific neurons in the central nervous system. By producing deficits in function these toxin conjugates have yielded valuable information about the role of these cells. In an effort to specifically stimulate cells rather than kill them we have conjugated the neuropeptide substance P to the catalytic subunit of cholera toxin (SP-CTA). This conjugate should be taken up selectively by neurokinin receptor expressing neurons resulting in enhanced adenylate cyclase activity and neuronal firing.     

On continuation of inviscid vortex patches

This investigation concerns solutions of the steady-state Euler equations in two dimensions featuring finite area regions with constant vorticity embedded in a potential flow. Using elementary methods of the functional analysis we derive precise conditions under which such solutions can be uniquely continued with respect to their parameters, valid also in the presence of the Kutta condition concerning a fixed separation point. Our approach is based on the Implicit Function Theorem and perturbation equations derived using shape-differentiation methods. These theoretical results are illustrated with careful numerical computations carried out using the Steklov–Poincaré method which show the existence of a global manifold of solutions connecting the point vortex and the Prandtl–Batchelor solution, each of which satisfies the Kutta condition.     

Ergodicity of a Single Particle Confined in a Nanopore

We analyze the dynamics of a gas particle moving through a nanopore of adjustable width with particular emphasis on ergodicity. We give a measure of the portion of phase space that is characterized by quasiperiodic trajectories which break ergodicity. The interactions between particle and wall atoms are mediated by a Lennard-Jones potential, so that an analytical treatment of the dynamics is not feasible, but making the system more physically realistic. In view of recent studies, which proved non-ergodicity for systems with scatterers interacting via smooth potentials, we find that the non-ergodic component of the phase space for energy levels typical of experiments, is surprisingly small, i.e. we conclude that the ergodic hypothesis is a reasonable approximation even for a single particle trapped in a nanopore. Due to the numerical scope of this work, our focus will be the onset of ergodic behavior which is evident on time scales accessible to simulations and experimental observations rather than ergodicity in the infinite time limit.     

An Efficacious Target-Field Approach to Design Shim Coils for Halbach Magnet of Mobile NMR Sensors

The main magnetic fields of mobile nuclear magnetic resonance (NMR) magnets differ from those of conventional NMR and magnetic resonance imaging (MRI) magnets. In the Halbach magnet, the main field B ₀ is perpendicular to the longitudinal axis, the symmetry of the current distribution with respect to the symmetry of the magnetic field differs from that in conventional target-field applications, and the current distribution on the coil surface cannot be expressed in terms of periodic basis functions. To obtain the winding pattern of the coil, an efficacious target-field approach. The surface of a coil is divided into small discrete elements, where each element is represented by a magnetic dipole. From the stream function of the elements, the resultant magnetic field is calculated. The optimization strategy follows an objective function defined by the power dissipation or efficiency of the coil. This leads to the optimum stream function on the coil surface, whose contour lines define the winding patterns of the coil. This paper shows winding patterns designed of shim coils for Halbach magnet and illustrates the craft of a shim coil using flexible printed circuit board. The performance of the coils is verified by simulating the fields they produce over the sensitive volume.     

Optimizing ICA in fMRI using information on spatial regularities of the sources

Spatial independent component analysis (ICA) is a well-established technique for multivariate analysis of functional magnetic resonance imaging (fMRI) data. It blindly extracts spatiotemporal patterns of neural activity from functional measurements by seeking for sources that are maximally independent. Additional information on one or more sources (e.g., spatial regularity) is often available; however, it is not considered while looking for independent components. In the present work, we propose a new ICA algorithm based on the optimization of an objective function that accounts for both independence and other information on the sources or on the mixing model in a very general fashion. In particular, we apply this approach to fMRI data analysis and illustrate, by means of simulations, how inclusion of a spatial regularity term helps to recover the sources more effectively than with conventional ICA. The improvement is especially evident in high noise situations. Furthermore we employ the same approach on data sets from a complex mental imagery experiment, showing that consistency and physiological plausibility of relatively weak components are improved.     

Epidemics and chaotic synchronization in recombining monogamous populations

We analyze the critical transitions (a) to endemic states in an SIS epidemiological model, and (b) to full synchronization in an ensemble of coupled chaotic maps, on networks where, at any given time, each node is connected to just one neighbour. In these “monogamous” populations, the lack of connectivity in the instantaneous interaction pattern—that would prevent both the propagation of an infection and the collective entrainment into synchronization—is compensated by occasional random reconnections which recombine interacting couples by exchanging their partners. The transitions to endemic states and to synchronization are recovered if the recombination rate is sufficiently large, thus giving rise to a bifurcation as this rate varies. We study this new critical phenomenon both analytically and numerically.     

Synergic approach to XAFS analysis for the identification of most probable binding motifs for mononuclear zinc sites in metalloproteins

In the present work a data analysis approach, based on XAFS data, is proposed for the identification of most probable binding motifs of unknown mononuclear zinc sites in metalloproteins. This approach combines multiple‐scattering EXAFS analysis performed within the rigid‐body refinement scheme, non‐muffin‐tin ab initio XANES simulations, average structural information on amino acids and metal binding clusters provided by the Protein Data Bank, and Debye–Waller factor calculations based on density functional theory. The efficiency of the method is tested by using three reference zinc proteins for which the local structure around the metal is already known from protein crystallography. To show the applicability of the present analysis to structures not deposited in the Protein Data Bank, the XAFS spectra of six mononuclear zinc binding sites present in diverse membrane proteins, for which we have previously proposed the coordinating amino acids by applying a similar approach, is also reported. By comparing the Zn K‐edge XAFS features exhibited by these proteins with those pertaining to the reference structures, key spectral characteristics, related to specific binding motifs, are observed. These case studies exemplify the combined data analysis proposed and further support its validity.