Types of pulsating aurora: comparison of model and EISCAT electron density observations

Energetic particle precipitation associated with pulsating aurora (PsA) can reach down to lower mesospheric altitudes and deplete ozone. It is well documented that pulsating aurora is a common phenomenon during substorm recovery phases. This indicates that using magnetic indices to model the chemistry induced by PsA electrons could underestimate the energy deposition in the atmosphere. Integrating satellite measurements of precipitating electrons in models is considered to be an alternative way to account for such an underestimation. One way to do this is to test and validate the existing ion chemistry models using integrated measurements from satellite and ground-based observations. By using satellite measurements, an average or typical spectrum of PsA electrons can be constructed and used as an input in models to study the effects of the energetic electrons in the atmosphere. In this study, we compare electron densities from the EISCAT (European Incoherent Scatter scientific radar system) radars with auroral ion chemistry and the energetics model by using pulsating aurora spectra derived from the Polar Operational Environmental Satellite (POES) as an energy input for the model. We found a good agreement between the model and EISCAT electron densities in the region dominated by patchy pulsating aurora. However, the magnitude of the observed electron densities suggests a significant difference in the flux of precipitating electrons for different pulsating aurora types (structures) observed.

Simulation of structural and electrical parameters of СdS thin films

Based on the calculations from the first principles, we obtained the distributions of valence electron densities and electron energy spectra for a CdS film with different oxygen concentrations. According to the results of calculations, it is established that during the adsorption of oxygen atoms on the surface of CdS, oxygen taking electrons from the surface atoms of the CdS film, increases its catalytic activity. The oxygen concentration should not exceed 12.5%.

Comparison of JET-C DD neutron rates independently predicted by the ASCOTand TRANSP Monte Carlo heating codes

Simulations of the DD neutron rates predicted by the ASCOT and TRANSP Monte Carlo heating codes for a diverse set of JET-C (JET with carbon plasma facing components) plasmas are compared. A previous study [1] of this data set using TRANSP found that the predicted neutron rates systematically exceeded the measured ones by factors ranging between 1 and 2. No single explanation for the discrepancies was found at the time despite a large number of candidates, including anomalous fast ion loss mechanisms, having been examined. The results shed doubt on our ability to correctly predict neutron rates also in the Deuterium-Tritium plasmas expected in the JET D-T campaign (DTE2). For the study presented here the calculations are independently repeated using ASCOT with different equilibria and independent mapping of the profiles of temperature and density to the computational grid. Significant differences are observed between the results from the investigations with smaller systematic differences between neutron rates measurements and predictions for the ones using ASCOT. These are traced back not to intrinsic differences between the ASCOT and TRANSP codes, but to the differences in profiles and equilibria used. These results suggest that the discrepancies reported in ref[1] do not require invoking any unidentified plasma processes responsible for the discrepancies and highlight the sensitivity of such calculations to the plasma equilibrium and the necessity of a careful mapping of the profiles of the ion and electron densities and temperatures.

Validation of SSUSI-derived auroral electron densities: comparisons to EISCAT data

The coupling of the atmosphere to the space environment has become recognized as an important driver of atmospheric chemistry and dynamics. In order to quantify the effects of particle precipitation on the atmosphere, reliable global energy inputs on spatial scales commensurate with particle precipitation variations are required. To that end, we have validated auroral electron densities derived from the Special Sensor Ultraviolet Spectrographic Imager (SSUSI) data products for average electron energy and electron energy flux by comparing them to EISCAT (European Incoherent Scatter Scientific Association) electron density profiles. This comparison shows that SSUSI far-ultraviolet (FUV) observations can be used to provide ionization rate and electron density profiles throughout the auroral region. The SSUSI on board the Defense Meteorological Satellite Program (DMSP) Block 5D3 satellites provide nearly hourly, 3000 km wide high-resolution (10 km×10 km) UV snapshots of auroral emissions. These UV data have been converted to average energies and energy fluxes of precipitating electrons. Here we use those SSUSI-derived energies and fluxes as input to standard parametrizations in order to obtain ionization-rate and electron-density profiles in the E region (90–150 km). These profiles are then compared to EISCAT ground-based electron density measurements. We compare the data from two satellites, DMSP F17 and F18, to the Tromsø UHF radar profiles. We find that differentiating between the magnetic local time (MLT) “morning” (03:00–11:00 MLT) and “evening” (15:00–23:00 MLT) provides the best fit to the ground-based data. The data agree well in the MLT morning sector using a Maxwellian electron spectrum, while in the evening sector using a Gaussian spectrum and accounting for backscattered electrons achieved optimum agreement with EISCAT. Depending on the satellite and MLT period, the median of the differences varies between 0 % and 20 % above 105 km (F17) and ±15 % above 100 km (F18). Because of the large density gradient below those altitudes, the relative differences get larger, albeit without a substantially increasing absolute difference, with virtually no statistically significant differences at the 1σ level.

Study Total Atomic Cross-Sections, Effective Atomic Numbers, and Electron Densities for Palmitic Acid by Using Sources of Gamma Ray

The effective atomic number (Z effective), total atomic cross-section (б Total) electron density (N effective) have been Measured depending on the mass attenuation coefficient (μ/ρ). By using Gamma-ray radiation (γ), emitted from sources (57𝐶𝑜, 133𝐵𝑎, 22𝑁𝑎, 137𝐶𝑠, 54𝑀𝑛, 𝑎𝑛𝑑 60𝐶𝑜) with energies from (0.122, 0.356,0.511,0.662,0.84,1.17,1.275 𝑎𝑛𝑑 1.33𝑀𝑒𝑉) respectively. using the Sodium Iodide Scintillation Detectors NaI(Tl) at 662 keV and resolution about 8.2% have been measured the mass attenuation coefficients for the sample “Palmitic acid” it’s chemical formula C16H32O2. The data from the mass attenuation coefficient were then employed to study Z effective, N effective, and б total of the sample. In the presence of gamma-ray energy, it was discovered that the effective atomic number and effective electron densities first drop and they tend to remain nearly constant. The experimental values obtained by Z effective and N effective were in excellent agreement with the theoretical values. The theoretical data that is accessible is obtained from XCom, which is available online. The study's findings aid in understanding how (μ/ρ) values change when Zeff and Neff values vary in the case of H, C, and O based biological molecules such as fatty acids.

X-ray molecular orbital analysis. II. Application to diformohydrazide, (NHCHO)2

The molecular orbitals (MOs) of diformohydrazide have been determined from the electron density measured by X-ray diffraction. The experimental and refinement procedures are explained in detail and the validity of the obtained MOs is assessed from the crystallographic point of view. The X-ray structure factors were measured at 100 K by a four-circle diffractometer avoiding multiple diffraction, the effect of which on the structure factors is comparable to two-centre structure factors. There remained no significant peaks on the residual density map and the R factors reduced significantly. Among the 788 MO coefficients, 731 converged, of which 694 were statistically significant. The C—H and N—H bond distances are 1.032 (2) and 1.033 (3) Å, respectively. The electron densities of theoretical and experimental MOs and the differences between them are illustrated. The overall features of the electron density obtained by X-ray molecular orbital (XMO) analysis are in good agreement with the canonical orbitals calculated by the restricted Hartree Fock (RHF) method. The bonding-electron distribution around the middle of each bond is well represented and the relative phase relationships of the π orbitals are reflected clearly in the electron densities on the plane perpendicular to the molecular plane. However, differences are noticeable around the O atom on the molecular plane. The orbital energies obtained by XMO analysis are about 0.3 a.u. higher than the corresponding canonical orbitals, except for MO10 to MO14 which are about 0.7 a.u. higher. These exceptions are attributed to the N—H...O′′ intermolecular hydrogen bond, which is neglected in the MO models of the present study. The hydrogen bond is supported by significant electron densities at the saddle points between the H(N) and O′′ atoms in MO7, 8, 14 and 17, and by that of O′′-p extended over H(N) in MO21 and 22, while no peaks were found in MO10, 11, 13 and 15. The electron density of each MO clearly exhibits its role in the molecule. Consequently, the MOs obtained by XMO analysis give a fundamental quantum mechanical insight into the real properties of molecules.

A rush to explore protein–ligand electrostatic interaction energy with Charger

The mutual penetration of electron densities between two interacting molecules complicates the computation of an accurate electrostatic interaction energy based on a pseudo-atom representation of electron densities. The numerical exact potential and multipole moment (nEP/MM) method is time-consuming since it performs a 3D integration to obtain the electrostatic energy at short interaction distances. Nguyen et al. [(2018), Acta Cryst. A74, 524–536] recently reported a fully analytical computation of the electrostatic interaction energy (aEP/MM). This method performs much faster than nEP/MM (up to two orders of magnitude) and remains highly accurate. A new program library, Charger, contains an implementation of the aEP/MM method. Charger has been incorporated into the MoProViewer software. Benchmark tests on a series of small molecules containing only C, H, N and O atoms show the efficiency of Charger in terms of execution time and accuracy. Charger is also powerful in a study of electrostatic symbiosis between a protein and a ligand. It determines reliable protein–ligand interaction energies even when both contain S atoms. It easily estimates the individual contribution of every residue to the total protein–ligand electrostatic binding energy. Glutathione transferase (GST) in complex with a benzophenone ligand was studied due to the availability of both structural and thermodynamic data. The resulting analysis highlights not only the residues that stabilize the ligand but also those that hinder ligand binding from an electrostatic point of view. This offers new perspectives in the search for mutations to improve the interaction between the two partners. A proposed mutation would improve ligand binding to GST by removing an electrostatic obstacle, rather than by the traditional increase in the number of favourable contacts.