LOBSTER: Local orbital projections,atomic charges,and chemical-bonding analysis from projector-augmented-wave-based density-functional theory

We present an update on recently developed methodology and functionality in the computer program Local Orbital Basis Suite Toward Electronic-Structure Reconstruction (LOBSTER) for chemical-bonding analysis in periodic systems. LOBSTER is based on an analytic projection from projector-augmented wave (PAW) density-functional theory (DFT) computations (Maintz et al., J. Comput. Chem. 2013 , 34, 2557), reconstructing chemical information in terms of local, auxiliary atomic orbitals and thereby opening the output of PAW-based DFT codes to chemical interpretation. We demonstrate how LOBSTER has been improved by taking into account time-reversal symmetry, thereby speeding up the DFT and LOBSTER calculations by a factor of 2. Over the recent years, the functionalities have also been continually expanded, including accurate projected densities of states (DOSs), crystal orbital Hamilton population (COHP) analysis, atomic and orbital charges, gross populations, and the recently introduced k -dependent COHP. The software is offered free-of-charge for non-commercial research.     

Jordan–Cattaneo waves: Analogues of compressible flow

We review work of Jordan on a hyperbolic variant of the Fisher–KPP equation, where a shock solution is found and the amplitude is calculated exactly. The Jordan procedure is extended to a hyperbolic variant of the Chafee–Infante equation. Extension of Jordan’s ideas to a model for traffic flow are also mentioned. We also examine a diffusive susceptible–infected (SI) model, and generalizations of diffusive Lotka–Volterra equations, including a Lotka–Volterra–Bass competition model with diffusion. For all cases we show how a Jordan–Cattaneo wave may be analysed and we indicate how to find the wavespeeds and the amplitudes. Finally we present details of a fully nonlinear analysis of acceleration waves in a Cattaneo–Christov poroacoustic model.     

Alfvén waves in temperature anisotropic Cairns distributed plasma

The dispersion relations and Landau damping of Alfven waves in kinetic and inertial limits are studied in temperature anisotropic Cairns distributed plasma.In the case of kinetic Alfven waves(KAWs),it is found that the real frequency is enhanced when either the electron perpendicular temperature or the non-thermal parameter A increases.For inertial Alfven waves(IAWs),the real frequency is slightly affected by the electron temperature anisotropy and A.Besides the real frequency,the damping rate of KAWs is reduced when the electron perpendicular temperature or A increases.In the case of IAWs,the temperature anisotropy and A either enhance or reduce the damping rate depending upon the perpendicular wavelength.These results may be helpful to understand the dynamics of KAWs and IAWs in space plasmas where the non-Maxwellian distribution of particles are routinely observed.     

Structure formation in turbulence as an instability of effective quantum plasma

Structure formation in turbulence can be understood as an instability of “plasma” formed by fluctuations serving as effective particles. These “particles” are quantumlike in the sense that their wavelengths are non-negligible compared to the sizes of background coherent structures. The corresponding “kinetic equation” describes the Wigner matrix of the turbulent field, and the coherent structures serve as collective fields. This formalism is usually applied to manifestly quantumlike or scalar waves. Here, we show how to systematically extend it to more complex systems using compressible Navier–Stokes turbulence as an example. In this case, the fluctuation Hamiltonian is a five-dimensional matrix operator and diverse modulational modes are present. As an illustration, we calculate these modes for a sinusoidal shear flow and find two modulational instabilities. One of them is specific to supersonic flows, and the other one is a Kelvin–Helmholtz-type instability that is a generalization of the known zonostrophic instability. Our calculations are readily extendable to other types of turbulence, for example, magnetohydrodynamic turbulence in plasma.     

Electrodynamics of Magnetoelectric Media and Magnetoelectric Fields

The relationship between magnetoelectricity and electromagnetism is a subject of a strong interest and numerous discussions in microwave and optical wave physics and material sciences. The definition of the energy and momentum of the electromagnetic (EM) field in a magnetoelectric (ME) medium is not a trivial problem. The question of whether electromagnetism and magnetoelectricity can coexist without an extension of Maxwell's theory arises when the effects of EM energy propagation are studied and the group velocity of the waves in an ME medium is considered. The energy balance equation reveals unusual topological structure of fields in ME materials. Together with certain constraints on the constitutive parameters of a medium, definite constraints on the local field structure should be imposed. Analyzing the EM phenomena inside an ME material, the question “what kind of the near fields arising from a sample of such a material can be measured?” should be answered. The visualization of the ME states requires an experimental technique that is based on an effective coupling to the violation of spatial as well as temporal inversion symmetry. To observe the ME energy in a subwavelength region, it is necessary to assume the existence of first-principle near fields—the ME fields. These are non-Maxwellian near fields with specific properties of violation of spatial and temporal inversion symmetry. A particular interest to the ME fields arises in studies of metamaterials with “artificial-atoms” ME elements.     

On the integrability aspects of nonparaxial nonlinear Schrödinger equation and the dynamics of solitary waves

The integrability nature of a nonparaxial nonlinear Schrödinger (NNLS) equation, describing the propagation of ultra-broad nonparaxial beams in a planar optical waveguide, is studied by employing the Painlevé singularity structure analysis. Our study shows that the NNLS equation fails to satisfy the Painlevé test. Nevertheless, we construct one bright solitary wave solution for the NNLS equation by using the Hirota's direct method. Also, we numerically demonstrate the stable propagation of the obtained bright solitary waves even in the presence of an external perturbation in a form of white noise. We then numerically investigate the coherent interaction dynamics of two and three bright solitary waves. Our study reveals interesting energy switching among the colliding solitary waves due to the nonparaxiality.     

Standing wave-assisted acoustic droplet vaporization for single and dual payload release in acoustically-responsive scaffolds

An ultrasound standing wave field (SWF) has been utilized in many biomedical applications. Here, we demonstrate how a SWF can enhance drug release using acoustic droplet vaporization (ADV) in an acoustically-responsive scaffold (ARS). ARSs are composite fibrin hydrogels containing payload-carrying, monodispersed perfluorocarbon (PFC) emulsions and have been used to stimulate regenerative processes such as angiogenesis. Elevated amplitudes in the SWF significantly enhanced payload release from ARSs containing dextran-loaded emulsions (nominal diameter: 6 μm) compared to the -SWF condition, both at sub- and suprathreshold excitation pressures. At 2.5 MHz and 4 MPa peak rarefactional pressure, the cumulative percentage of payload released from ARSs reached 84.1 ± 5.4% and 66.1 ± 4.4% under + SWF and -SWF conditions, respectively, on day 10. A strategy for generating a SWF for an in situ ARS is also presented. For dual-payload release studies, bi-layer ARSs containing a different payload within each layer were exposed to temporally staggered ADV at 3.25 MHz (day 0) and 8.6 MHz (day 4). Sequential payload release was demonstrated using dextran payloads as well as two growth factors relevant to angiogenesis: basic fibroblast growth factor (bFGF) and platelet-derived growth factor BB (PDGF-BB). In addition, bubble growth and fibrin degradation were characterized in the ARSs under +SWF and -SWF conditions. These results highlight the utility of a SWF for modulating single and dual payload release from an ARS and can be used in future therapeutic studies.     

Toward efficient interactions of bubbles and coal particles induced by stable cavitation bubbles under 600 kHz ultrasonic standing waves

The interactions of bubbles and coal particles in 600 kHz ultrasonic standing waves (USW) field has been investigated. A high-speed camera was employed to record the phenomena occurred under the USW treatment. The formation and behaviors of cavitation bubbles were analyzed. Under the driving of these cavitation bubbles, whose size is from several microns to dozens of microns, coal particles were aggregated and then attracted by large bubbles due to the acoustic radiation forces. The results of USW-assisted flotation show a significant improvement in recoveries at 600 kHz, which indicates that the interactions of bubbles and particles in the USW field are more efficient than that in the conventional gravitational field. Furthermore, the sound pressure distribution of the USW was measured and predicted by a hydrophone. The analysis of gravity and buoyancy, primary and secondary Bjerknes forces shows that bubble-laden particles can be attracted by the rising bubbles under large acoustic forces. This study highlights the potential for USW technology to achieve efficient bubble-particle interactions in flotation.     

A new method to test the cosmic distance duality relation using the strongly lensed gravitational waves

We propose a new method to test the cosmic distance duality relation using the strongly lensed gravitational waves. The simultaneous observation of the image positions, relative time delay between different images, redshift measurements of the lens and the source, together with the mass modelling of the lens galaxy, provide the angular diameter distance to the gravitational wave source. On the other hand, the luminosity distance to the source can be obtained from the observation of the gravitational wave signals. To our knowledge this is the first time a method is proposed to simultaneously measure the angular diameter distance and the luminosity distance from the same source. Hence, the strongly lensed gravitational waves provide a unique method to test the cosmic distance duality relation. With the construction of the third generation gravitational detectors such as the Einstein Telescope, it will be possible to test the cosmic distance duality relation with an accuracy of a few percent.     

Binary neutron stars gravitational wave detection based on wavelet packet analysis and convolutional neural networks

This work investigates the detection of binary neutron stars gravitational wave based on convolutional neural network(CNN).To promote the detection performance and efficiency,we proposed a scheme based on wavelet packet(WP)decomposition and CNN.The WP decomposition is a time-frequency method and can enhance the discriminant features between gravitational wave signal and noise before detection.The CNN conducts the gravitational wave detection by learning a function mapping relation from the data under being processed to the space of detection results.This function-mapping-relation style detection scheme can detection efficiency significantly.In this work,instrument effects are con-sidered,and the noise are computed from a power spectral density(PSD)equivalent to the Advanced LIGO design sensitivity.The quantitative evaluations and comparisons with the state-of-art method matched filtering show the excellent performances for BNS gravitational wave detection.On efficiency,the current experiments show that this WP-CNN-based scheme is more than 960 times faster than the matched filtering.