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Core-level spectra of liquids can be difficult to interpret due to the presence of a range of local environments. We present computational methods for investigating core-level spectra based on the idea that both local structural parameters and the x-ray spectra behave as functions of the local atomic configuration around the absorbing site. We identify correlations between structural parameters and spectral intensities in defined regions of interest, using the oxygen K-edge excitation spectrum of liquid water as a test case. Our results show that this kind of analysis can find the main structure-spectral relationships of ice, liquid water, and supercritical water.
A non-resonant cosmic ray (CR) current-driven instability may operate in the shock precursors of young supernova remnants and be responsible for magnetic-field amplification, plasma heating and turbulence. Earlier simulations demonstrated magnetic-field amplification, and in kinetic studies a reduction of the relative drift between CRs and thermal plasma was observed as backreaction. However, all published simulations used periodic boundary conditions, which do not account for mass conservation in decelerating flows and only allow the temporal development to be studied. Here we report results of fully kinetic particle-in-cell simulations with open boundaries that permit inflow of plasma on one side of the simulation box and outflow at the other end, hence allowing an investigation of both the temporal and the spatial development of the instability. Magnetic-field amplification proceeds as in studies with periodic boundaries and, observed here for the first time, the reduction of relative drifts causes the formation of a shock-like compression structure at which a fraction of the plasma ions are reflected. Turbulent electric field generated by the non-resonant instability inelastically scatters CRs, modifying and anisotropizing their energy distribution. Spatial CR scattering is compatible with Bohm diffusion. Electromagnetic turbulence leads to significant non-adiabatic heating of the background plasma maintaining bulk equipartition between ions and electrons. The highest temperatures are reached at sites of large-amplitude electrostatic fields. Ion spectra show supra-thermal tails resulting from stochastic scattering in the turbulent electric field. Together, these modifications in the plasma flow will affect the properties of the shock and particle acceleration there.
The influence of relaxation processes on the thermal electret stability of high-impact polystyrene (HIPS) free-standing films filled with titanium dioxide (TiO2) of the rutile modification are investigated by means of a combination of dielectric methods (dielectric relaxation spectroscopy (DRS), thermally stimulated depolarization current (TSDC) and thermally stimulated surface-potential decay (TSSPD)), supplemented by differential scanning calorimetry (DSC) and dynamic mechanical analysis (DMA). Films with 2, 4, 6 and 8 vol.% TiO2 are compared to each other and to non-filled samples. Filling HIPS with up to 8 vol.% of TiO2 enhances the elastic modulus below the glass transition and increases the thermal electret stability above the glass transition without significantly increasing the DC conductivity. The improvement of the electret stability is caused by the build-up of an interface polarization which decays only gradually if the glass transition is exceeded. Two kinds of Arrhenius processes are considered in order to explain the decay of the composite-polymer electrets: (1) charge release from chemical traps located at the phenyl rings of the polymer chain with an activation energy of E-a = 1.1 eV after passing the glass transition at about 100 degrees C and (2) charge release from traps formed by the TiO2 particles with E-a = 2.4 eV at temperatures above 130 degrees C. Finally, the activation energies are discussed with respect to their significance.
Electromagnetic ion cyclotron (EMIC) waves play an important role in the dynamics of ultrarelativistic electron population in the radiation belts. However, as EMIC waves are very sporadic, developing a parameterization of such wave properties is a challenging task. Currently, there are no dynamic, activity-dependent models of EMIC waves that can be used in the long-term (several months) simulations, which makes the quantitative modeling of the radiation belt dynamics incomplete. In this study, we investigate Kp, Dst, and AE indices, solar wind speed, and dynamic pressure as possible parameters of EMIC wave presence. The EMIC waves are included in the long-term simulations (1year, including different geomagnetic activity) performed with the Versatile Electron Radiation Belt code, and we compare results of the simulation with the Van Allen Probes observations. The comparison shows that modeling with EMIC waves, parameterized by solar wind dynamic pressure, provides a better agreement with the observations among considered parameterizations. The simulation with EMIC waves improves the dynamics of ultrarelativistic fluxes and reproduces the formation of the local minimum in the phase space density profiles.
We study triggering processes in triaxial compression experiments under a constant displacement rate on sandstone and granite samples using spatially located acoustic emission events and their focal mechanisms. We present strong evidence that event-event triggering plays an important role in the presence of large-scale or macrocopic imperfections, while such triggering is basically absent if no significant imperfections are present. In the former case, we recover all established empirical relations of aftershock seismicity including the Gutenberg-Richter relation, a modified version of the Omori-Utsu relation and the productivity relation-despite the fact that the activity is dominated by compaction-type events and triggering cascades have a swarmlike topology. For the Gutenberg-Richter relations, we find that the b value is smaller for triggered events compared to background events. Moreover, we show that triggered acoustic emission events have a focal mechanism much more similar to their associated trigger than expected by chance.
The blue hypergiant Cyg OB2 12 (B3Ia(+)) is a representative member of the class of very massive stars in a poorly understood evolutionary stage. We obtained its high-resolution X-ray spectrum using the Chandra observatory. PoWR model atmospheres were calculated to provide realistic wind opacities and to establish the wind density structure. We find that collisional de-excitation is the dominant mechanism depopulating the metastable upper levels of the forbidden lines of the He-like ions Si XIV and Mg XII. Comparison between the model and observations reveals that X-ray emission is produced in a dense plasma, which could reside only at the photosphere or in a colliding wind zone between binary components. The observed X-ray spectra are well-fitted by thermal plasma models, with average temperatures in excess of 10 MK. The wind speed in Cyg OB2 12 is not high enough to power such high temperatures, but the collision of two winds in a binary system can be sufficient. We used archival data to investigate the X-ray properties of other blue hypergiants. In general, stars of this class are not detected as X-ray sources. We suggest that our new Chandra observations of Cyg OB2 12 can be best explained if Cyg OB2 12 is a colliding wind binary possessing a late O-type companion. This makes Cyg OB2 12 only the second binary system among the 16 known Galactic hypergiants. This low binary fraction indicates that the blue hypergiants are likely products of massive binary evolution during which they either accreted a significant amount of mass or already merged with their companions.
What are the features of partitioning of crystalline materials on the surface of a two-component icosahedral vesicle? We model the response of the rigid hardly stretchable crystalline icosahedra upon addition of a softer component on its surface. We demonstrate how the soft phase "invades" the shell regions with the highest elastic energy density around 12 5-fold topological defects. We explore the phase diagram of these inhomogeneous shells as a function of the soft material fraction, shell radius, and elastic moduli of the two phases. The findings are compared with the recent computer simulation findings, and their biological relevance, for example, for the structure of icosahedral viruses, is also discussed.
In this combined theoretical and experimental study we report a full analysis of the resonant inelastic X-ray scattering (RIXS) spectra of H2O, D2O and HDO. We demonstrate that electronically-elastic RIXS has an inherent capability to map the potential energy surface and to perform vibrational analysis of the electronic ground state in multimode systems. We show that the control and selection of vibrational excitation can be performed by tuning the X-ray frequency across core-excited molecular bands and that this is clearly reflected in the RIXS spectra. Using high level ab initio electronic structure and quantum nuclear wave packet calculations together with high resolution RIXS measurements, we discuss in detail the mode coupling, mode localization and anharmonicity in the studied systems.
Here we report on a cyclic, physical ice-discharge instability in the Parallel Ice Sheet Model, simulating the flow of a three-dimensional, inherently buttressed ice-sheet-shelf system which periodically surges on a millennial timescale. The thermomechanically coupled model on 1 km horizontal resolution includes an enthalpy-based formulation of the thermodynamics, a nonlinear stress-balance-based sliding law and a very simple subglacial hydrology. The simulated unforced surging is characterized by rapid ice streaming through a bed trough, resulting in abrupt discharge of ice across the grounding line which is eventually calved into the ocean. We visualize the central feedbacks that dominate the subsequent phases of ice buildup, surge and stabilization which emerge from the interaction between ice dynamics, thermodynamics and the subglacial till layer. Results from the variation of surface mass balance and basal roughness suggest that ice sheets of medium thickness may be more susceptible to surging than relatively thin or thick ones for which the surge feedback loop is damped. We also investigate the influence of different basal sliding laws (ranging from purely plastic to nonlinear to linear) on possible surging. The presented mechanisms underlying our simulations of self-maintained, periodic ice growth and destabilization may play a role in large-scale ice-sheet surging, such as the surging of the Laurentide Ice Sheet, which is associated with Heinrich events, and ice-stream shutdown and reactivation, such as observed in the Siple Coast region of West Antarctica.