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EN
The effect of lightning-induced electromagnetic (EM) waves on electron density (Ne) of the lower ionosphere is calculated by using the four-component Glukhov–Pasko–Inan (GPI) model which is modified by including two-body attachment reactions and associative detachment with negative ions of active species (namely, O and N atoms). As a result of the calculations, it is seen that three-body attachment reactions take place at about 50–73 km altitudes, associative detachment takes place at approximately 73–85 km altitudes and two-body attachment reactions take place at approximately 85–95 km altitudes on the electron density. While the effect on electron density of electric field of lightning-induced EM wave is weak at altitudes where associative detachment is effective, it is strong at altitudes where two-body attachment reactions are effective. Also, it is shown that the electron density increases up to approximately 5.5 times when compared with the background density values due to electrons occurring as a result of associative detachment with negative ions of active species.
EN
In this paper we show a simple and effective method for regularizing the Coulomb potential for numerical calculations of quantum mechanical problems, such as, for example, the solution of the Schrödinger equation, the expansion of charge density and others. The introduction explains why the regularization of the Coulomb potential is important. In the second part, the regularization method itself as well as its advantages and disadvantages will be described in detail. The third part demonstrates some numerical calculations for the Sulfur + Hydrogen system using the proposed method. In the final part, the obtained results are summed up.
PL
W artykule przedstawione są najnowsze osiągnięcia badań przeprowadzanych w eksperymencie laserowym PALS w Pradze (Prague Asterix Laser System) zrealizowanych przez zespół prof. dr. hab. Tadeusza Pisarczyka z Instytutu Fizyki i Laserowej Mikrosyntezy w Warszawie. W badaniach tych jako nowa efektywna diagnostyka wykorzystywana jest femtosekundowa polaro-interferometria, która została zaimplementowana dzięki zastosowaniu do oświetlenia układów diagnostycznych: 3-kadrowego interferometru i 2-kanałowego polar-interferometru, femtosekundowego lasera Ti:Sa o szerokości impulsu ok. 40 fs. Przedstawiono wybrane wyniki badań ilustrujące użyteczność femtosekundowej polaro-interferometrii w badaniach na PALS dotyczących: (i) udarowego zapłonu fuzji laserowej, (ii) nowej metody wytwarzania plazmy fotojonizacyjnej dla badań astrofizycznych oraz (iii) generacji wysokoenergetycznych jonów do zastosowań medycznych i radiografii.
EN
In the article the latest achievements of researches in the PALS experiment in Prague (Prague Asterix Laser System) carried out by a team of professor Tadeusz Pisarczyk from the Institute of Plasma Physics and Laser Microfusion in Warsaw are presented. In these studies, the femtosecond polaro-interferometry, as a new effective diagnostic is used, and which has been implemented thanks to irradiation diagnostic systems: 3-frame interferometer and 2-channel polaro-imterferometer by the Ti:Sa femtosecond diagnostic laser having a pulse duration of about 40 fs. The selected results are presented, which the usefulness of the femtosecond polaro-interferometry demonstrate for the studies on PALS connected with: (i) the shock ignition concept of the inertial fusion, (ii) the new method of the photoionized plasma creation for astrophysical researches and (iii) generation of high-energy ions for the medical and the radiography applications.
EN
The mid-latitude ionospheric trough is a depleted region of ionospheric plasma observed in the topside ionosphere. Its behavior can provide useful information about the magnetospheric dynamics, since its existence is sensitive to magnetospherically induced motions. Midlatitude trough is mainly a night-time phenomenon. Both, its general features and detailed characteristics strongly depend on the level of geomagnetic disturbances, time of the day, season, and the solar cycle, among others. Although many studies provide basic information about general characteristics of the main ionospheric trough structure, an accurate prediction of the trough behavior in specific events is still understood poorly. The paper presents the mid-latitude trough characteristics with regard to the geomagnetic longitude and season during a solar activity minimum, as based on the DEMETER in situ satellite measurements and the data retrieved from FORMOSAT-3/COSMIC radio occultation measurements.
EN
In this note experimental studies of tungsten (W) samples irradiated by intense plasma-ion streams are reported. Measurements were performed using the modified plasma focus device DPF-1000U equipped with an axial gas-puffing system. The main diagnostic tool was a Mechelle®900 optical spectrometer. The electron density of a freely propagating plasma stream (i.e., the plasma stream observed without any target inside the vacuum chamber) was estimated on the basis of the half-width of the Dβ spectral line, taking into account the linear Stark effect. For a freely propagating plasma stream the maximum electron density amounted to about 1.3 × 1017 cm–3 and was reached during the maximum plasma compression. The plasma electron density depends on the initial conditions of the experiments. It was thus important to determine first the plasma flow characteristics before attempting any target irradiation. These data were needed for comparison with plasma characteristics after an irradiation of the investigated target. In fact, spectroscopic measurements performed during interactions of plasma streams with the investigated W samples showed many WI and WII spectral lines. The surface erosion was determined from mass losses of the irradiated samples. Changes on the surfaces of the irradiated samples were also investigated with an optical microscope and some sputtering and melting zones were observed.
EN
The results are presented of the optical spectra measurements for free plasma streams generated with the use of the modifi ed DPF-1000U machine. This facility was recently equipped with a gas injection system (the so-called gas-puff) placed on the symmetry axis behind the central opening in the inner electrode. The DPF-1000U experimental chamber was fi lled up with pure deuterium at the initial pressure of 1.6 or 2.4 mbar. Additionally, when the use was made of the gas-puff system about 1 cm3 of pure deuterium was injected at the pressure of 2 bars. The gas injection was initiated 1.5 or 2 ms before the triggering of the main discharge. The investigated plasma discharges were powered from a condenser bank charged initially to 23 kV (corresponding to the energy of 352 kJ), and the maximum discharge current amounted to about 1.8 MA. In order to investigate properties of a dense plasma column formed during DPF-1000U discharges the use was made of the optical emission spectroscopy. The optical spectra were recorded along the line of sight perpendicular to the vacuum chamber, using a Mechelle®900 spectrometer. The recent analysis of all the recorded spectra made it possible to compare the temporal changes in the electron density of a freely propagating plasma stream for discharges without and with the gas-puffing. Using this data an appropriate mode of operation of the DPF-1000U facility could be determined.
EN
X-rays are diffracted by the electron density of crystals. Thus, the correct analysis of a single crystal X-ray diffraction pattern can provide information about the distribution of the electron density. How precise and accurate the information could be is largely determined by the resolution of the data collected. The majority of X-ray diffraction data is collected at and below the standard resolution, dmin= 0.84 Å. Before the development of pseudoatom databases, such resolution permitted to carry out X-ray refinement only with the use of simple model of electron density called the Independent Atom Model (IAM). In the IAM, individual atoms are represented by the spherically averaged electron density distributions obtained by theoretical methods for isolated atoms in the ground state. The IAM does not take into account changes in the density distribution of individual atoms caused by such phenomena as chemical bond formation, charge transfer, lone electron pairs, etc. Only the geometrical information of the crystal structure is obtained from the IAM refinement. A more physical model has been introduced in which an atom is represented as a finite spherical harmonic expansion of the electron density around each atomic center and is called a pseudoatom. Such definition allows the pseudoatom electron density to be individually adjusted (by changing values of pseudoatom parameters) to account for density departure from spherical and neutral model. However, to refine pseudoatom parameters with experimental data subatomic resolution is required. It has been shown that the values of pseudoatom parameters are almost identical for atoms in similar chemical environments, i.e. atoms having similar local topology of connecting chemical bonds. Therefore it was possible to build a databank of different types of pseudoatoms and to use the bank to generate the Transferable Aspherical Atom Model (TAAM) for any organic molecule, including proteins and nucleic acids. There are three different pseudoatom databanks being developed: ELMAM2, GID and UBDB. They differ by the source of pseudoatom parameters and by the way how atom types are defined. Replacement of the IAM model by the TAAM in the refinement procedure of standard diffraction data leads to more accurate geometrical information and provide access to quantitative estimation of the electron density distribution and properties derived from it (dipole moment, electrostatic potential, etc.) for molecules in a crystalline environment. The review summarizes the research on the verification and application of pseudoatom databases.
EN
All atomic and molecular properties are governed by an electron density distribution. Thus, the methods that deal with an analysis of the electron density distribution should have a particular appeal for chemists and help to understand the electron structure of molecules. The Quantum Theory of Atoms in Molecules gives the unique opportunity to have an insight into a region (e.g., an atom) of a given system (e.g. a molecule), delivering partitioning scheme which is defined explicitly within the rigorous quantum theory, from one side, and is applicable for experimentally available set of observables, from the other side. In that way QTAIM delivers a chemist a theoretical tool to study a small part of a molecule only, instead of dealing with the total energy of a whole system. In consequence, QTAIM has become one of the most powerful utilities of modern chemistry, forming a bridge between advanced theoretical and experimental techniques. In particular the properties of the electron density function in the so-called bond critical point (BCP, the (3, -1) saddle point on electron density curvature) seem to be valuable information for chemists, since it was proven in many papers that the chemical bonding can be characterized and classified on the basis of electron density characteristics measured in BCPs . In this review we firstly give a brief introduction to the theory, explaining most basic terms and dependences. In the main part of the review we discuss application of QTAIM in the qualitative and quantitative analysis of several various noncovalent interactions, focusing readers attention on such aspects as classification of interactions and interaction energy assessment. Both theoretical and experimental approaches are taken into account. We also discuss extensions of QTAIM to the analysis of the so called source function – the method which additionally enlarge interpretative possibilities of its parent theory. Finally, we give some examples which perhaps escape a rigorous QTAIM definition of chemical bonding. We acquaint the potential reader with arguments being pro- and against the QTAIM-based deterministic model of a chemical bond.
PL
Azot, podobnie jak wiele innych pierwiastków chemicznych, posiada zdolność do katenacji. Największą grupę związków z układami Nx stanowią te, które zawierają dwa atomy azotu, a najliczniejszą wśród nich a najliczniejsze wśród nich to związki –hydrazo, –azo, –azoksy, –azodioksy oraz związki zawierające grupę nitraminową. W prezentowanych badaniach dla ustalenia zmian w długości wiązania azot–azot wyliczono średnie jej wartości na podstawie obliczeń kwantowo-mechanicznych oraz danych z krystalograficznej bazy CSD. Dodatkowo, przy użyciu indeksu aromatyczności HOMA opartego na kryteriach geometrycznyche, wyliczono aromatyczność pierścieni fenylowych związanych z analizowanymi grupami funkcyjnymi.
EN
Nitrogen, like many other chemical elements, has catenation ability. The largest family of compounds containing Nx systems are compounds containing two nitrogen atoms, and the most numerous among them are hydrazo, azo, azoxy, azodioxy compounds and compounds with nitramine group. In the presented studies for determining changes in nitrogennitrogen bond length, average lengths were calculated based on quantum mechanical calculations and data from crystallographic database CSD. Furthermore, the aromaticity of phenyl rings connected to studied functional groups was calculated using HOMA aromaticity index based on geometric criteria.
EN
The ab initio crystal density, bond topological and explosive properties of the energetic molecule 2-methyl-5-nitraminotetrazole (MNAT) have been calculated by the MOLPAK/PMIN software and the AIM theory. The density predicted from the crystal structure simulation almost matches the experimental density. The geometrical parameters of the molecule lifted from the crystal structure are in very close agreement with the reported X-ray molecular structure. The bond topological analysis predicts a signifcantly low bond electron density, as well as a less Laplacian of electron density, for the N–NO2 bond. The Laplacian for the bond to the attached methyl group, the C(2)–N(2) bond, is also found to be less negative; the less negative values of the Laplacian confrms that these are the weakest bonds in the molecule. The impact sensitivity (h50) of the molecule has been calculated, and is almost equal to the reported experimental value. The sensitivity of the molecule was also estimated from the electrostatic imbalance parameter and has the value ν = 0.242. The isosurface of the electrostatic potential of the molecule displays a high negative electrostatic potential region around the tetrazole ring and the nitramine N–N bond, which are the possible reactive locations in the molecule.
EN
The present paper is devoted to the description of an improved method for determination of the ionospheric electron density values by Kharkov Incoherent Scatter Radar. This method allows to improve the resolution of the incoherent signals parameters up to ∼20 km in the range of 100–400 km and ∼100 km in the range of 200–1100 km. This approach was used to investigate variability of the ionospheric electron density over East European region in the heights interval of 100–1000 km during the period from 2003 to 2008, including case-studies of solar eclipses and ionospheric storms.
EN
Ab initio and density functional theory (DFT) calculations were carried out on the energetic propellant molecule 2,4,6-trinitro-1,3,5-triazine (TNTA) to understand its bond topology and its energetic properties using the theory of atoms in molecules (AIM). The DFT method predicts that the electron density ρ bcp (r) at the bond critical points of ring C-N bonds is ∼ 2.34 e Å -3 and the corresponding Laplacian ∇ 2 ρ bcp(r) is ∼ -24.4 e Å -5 ; whereas these values are found to be very small in the -NO2 group attached to C-N bonds [ρ bcp(r): ∼ 1.73 e Å -3 and Δ 2 ρ bcp (r): ∼ -14.5 e Å -5 ]. The negative Laplacian values of C-NO 2 bonds are significantly lower which indicates that the charges of these bonds are highly depleted. The C-NO2 bonds exhibit low bond order (∼ 0.8), as well as low (∼ 56.4 kcal/mol) bond dissociation energy. As we reported in our earlier studies, we found high bond charge depletion for these bonds, which are considered the weakest bonds in the molecule. The frontier orbital energies exhibit a wide band gap, which is larger than those of existing molecules TATB, TNT and TNB. The impact sensitivity (H 50 %) (4.2 m) and oxygen balance (2.77%) were calculated and compared with related structures. Large negative electrostatic potential regions were found near the nitro groups where reaction is expected to occur. The relation between charge depletion ∇ 2 ρ bcp(r) and the electrostatic potential at the bond midpoints V mid reveals the sensitive areas of the molecule.
EN
The optical spectroscopy in the visible range was used to determine properties of the dense magnetized plasma generated in the PF-1000, a 1 MJ plasma focus device operating in the Institute of Plasma Physics and Laser Microfusion (IPPLM) in Warsaw, Poland. The experiments were performed in a vacuum chamber pumped out to the basic pressure of 2 x 10.5 hPa. The initial pressure of the pure deuterium filling was 2.9 hPa, while that of the deuterium--argon mixture was 1.07 hPa of D2 and 0.13 hPa of Ar. The deuterium-plasma emission contained the Balmer series (Dalfa, Dbeta and Dgamma) and a few distinct copper (Cu I) lines originating from the inner electrode material. The emission of the deuterium-argon plasma was rich in Ar II lines. The electron density (ne), averaged over line of sight, of order of 1016 cm.3 was calculated on the basis of the Dalfa and Dbeta emission only, because the D�ż line was strongly self-absorbed. A group of the Ar II spectral lines was used to estimate the excitation temperature (Texc = 3 eV) by means of a Boltzmann plot. Additionally, the temporal evolution of the electron density was determined on basis of the Stark broadening of the Dalfa and Dgamma lines.
EN
The hydrogen bonds in three tautomeric forms of trans-N,N-bis-(R-salicylidene)- 1,2-cyclohexanediamine (R = H, 5-NO2, 4,6-di-OCH3 and 3,5-di-Cl) have been studied by DFT calculations and topology of density charge function according to Bader’s AIM theory. Comparison of the CP values at the H…N and H…O bond critical points (BCP) for the compounds studied has revealed the effect of substituents on the hydrogen bonds strengths in the two chelate rings of trans-N,N-bis-(R-salicylidene)-1,2-cyclohexanediamines.
15
EN
A small gas puff Z-pinch device has been constructed and operated. The device has the parameters: the capacitance of energy storage capacitors 16 mi F, charging voltage 22 kV, peak current 210 kA and a quarter of current period 2.4 mi s. A three-frame Mach-Zehnder interferometer and a compact Thomson ion energy analyzer were developed for Z-pinch plasma experiment. According to the results of diagnostics, the electron density ne of the plasma right before pinch instant is larger than 5.4 × 1019/cm3, the corresponding pinch velocity v of the plasma sheath is 9.0 cm/ěs. Clear parabolas produced by neon ions Ne+, Ne2+, Ne3+ and Ne4+ on CR-39 target have been observed. The energy spectra dN/dTdů for Ne+, Ne2+, Ne3+ and Ne4+ ions were determined. The highest energies of Ne+, Ne2+, Ne3+ and Ne4+ ions emitted from our Z-pinch plasma are below 1.3 MeV.
16
Content available remote On calculations of the dipole moment from the electron density data
EN
In the paper we discuss how to calculate the dipole moment using the electron density data. A few numerical methods are compared. We have found that usually the interpolation of electron density gives the most accurate results.
EN
Achievements of the authors in the field of technical and numerical problems of multi-frame interferometry are presented. A three-channel interferometric system with an automatic image processing for laser-produced plasma is described. The measurements of electron density distributions in a plasma generated by a laser and confined by a strong magnetic field (up to 15 T) are the main part of this work. Numerical analysis of interferograms of the plasma and numerical methods of the reconstruction of electron density spatial profiles, both in an axially symmetrical plasma and in a plasma stream of disturbed axial symmetry are presented in more detail.
EN
A pulsed capillary discharge has been the subject of various experimental and theoretical studies. A jet of copperhydrogen plasma with a cylindrical symmetry has been developed as a light source for spectroscopic measurements. The electron density of the plasma was obtained by using the Hβ spectral line of the hydrogen component plasma. The electron temperature was determined by means of the Boltzmann method applied to the copper profiles emitted by the plasma jet. The copper and hydrogen lines were broadened principally by the Stark effect. The electron density of the plasma was found to be about 2×1017 cm–3 and the electron temperature about 20000K.
PL
Metodę SAXS zastosowano do wyznaczania grubości warstwy pośredniej w szkłach porowatych pokrytych warstwą dekstranowo-poliiminową. Materiały te rokują nadzieję na powszechne ich wykorzystanie w wielu dziedzinach nauki i przemysłu. Często na swojej powierzchni wykazują istnienie warstwy pośredniej. W pracy szczegółowo omówiono podstawy teoretyczne różnych sposobów analizy efektu SAXS w materiałach z warstwą pośrednią. Wykazano dużą dokładność oznaczania metodą SAXS grubości tej warstwy w badanych materiałach porowatych. Na podstawie uzyskanych wyników badań dwiema metodami wyznaczania grubości warstwy pośredniej dla różnych materiałów stwierdzono, że istnieje wpływ zmian przebiegu gęstości elektronowej w warstwie na dokładność otrzymanych wyników.
EN
A series of porous glasses covered with polysaccharide-polyimine copolymers were studied by SAXS method. These materials can be employed in many fields of science and industry. In the studied materials the transition layer was found on the surface of the polymer. The paper presents the theoretical concepts of the SAXS effect analysis for materials with transition layer. Excellent precision for transition layer thickness estimation by SAXS method was confirmed. The SAXS results of transition layer thickness determination obtained in two different ways allowed to examine the influence of electron density changes in transition layer on the precision of SAXS measurements.
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