Total Electron Population Research Articles

First principles simulation of early stage plasma initiation process in ITER-scale tokamak

A first principles 6D kinetic model is developed to study the earliest times of unassisted plasma breakdown in an International Thermonuclear Experimental Reactor (ITER)-scale tokamak. This is then used for a comparative study of the predicted ionisation rate and the electron parallel velocity between the standard model for tokamak breakdown, assuming a zero-D (OD) Townsend avalanche, and the new kinetic model. The detailed model allows us to study the influence of the magnetic field configurations on the formation of plasma while explicitly resolving the electron trajectories. We introduce a ‘back-traced’ connection length L bt as a useful predictive tool for the spatial distribution of charged particles during the breakdown process. It is also found that the ionisation rate and the mean electron parallel velocity from the kinetic model generally exceed the 0D model predictions, demonstrating a growth in the total electron population from 103 to the order of 108 in approximately 1 ms. This implies that the 0D model can still serve as a conservative prediction for the first plasma campaign on ITER.

Pre-acceleration in the Electron Foreshock. II. Oblique Whistler Waves

Thermal electrons have gyroradii many orders of magnitude smaller than the finite width of a shock, thus need to be pre-accelerated before they can cross it and be accelerated by diffusive shock acceleration. One region where pre-acceleration may occur is the inner foreshock, which upstream electrons must pass through before any potential downstream crossing. In this paper, we perform a large-scale particle-in-cell simulation that generates a single shock with parameters motivated from supernova remnants. Within the foreshock, reflected electrons excite the oblique whistler instability and produce electromagnetic whistler waves, which comove with the upstream flow and as nonlinear structures eventually reach radii of up to 5 ion-gyroradii. We show that the inner electromagnetic configuration of the whistlers evolves into complex nonlinear structures bound by a strong magnetic field around four times the upstream value. Although these nonlinear structures do not in general interact with cospatial upstream electrons, they resonate with electrons that have been reflected at the shock. We show that they can scatter, or even trap, reflected electrons, confining around 0.8% of the total upstream electron population to the region close to the shock where they can undergo substantial pre-acceleration. This acceleration process is similar to, yet approximately three times more efficient than, stochastic shock drift acceleration.

The biased disc of an electron cyclotron resonance ion source as a probe of instability-induced electron and ion losses.

Electron Cyclotron Resonance Ion Source (ECRIS) plasmas are prone to kinetic instabilities resulting in loss of electron and ion confinement. It is demonstrated that the biased disk of an ECRIS can be used as a probe to quantify such instability-induced electron and ion losses occurring in less than 10 µs. The qualitative interpretation of the data is supported by the measurement of the energy spread of the extracted ion beams implying a transient plasma potential >1.5 kV during the instability. A parametric study of the electron losses combined with electron tracking simulations allows for estimating the fraction of electrons expelled in each instability event to be on the order of 10% of the total electron population.

Phonon induced optical gain in a current carrying two-level quantum dot

In this work we consider a current carrying two level quantum dot(QD) that is coupled to a single mode phonon bath. Using self-consistent Hartree-Fock approximation, we obtain the I-V curve of QD. By considering the linear response of our system to an incoming classical light, we see that depending on the parametric regime, the system could have weak or strong light absorption or may even show lasing. This lasing occurs at high enough bias voltages and is explained by a population inversion considering side bands, while the total electron population in the higher level is less than the lower one. The frequency at which we have the most significant lasing depends on the level spacing and phonon frequency and not on the electron-phonon coupling strength.

Substituent Effects on the [N-I-N](+) Halogen Bond.

We have investigated the influence of electron density on the three-center [N–I–N]+ halogen bond. A series of [bis(pyridine)iodine]+ and [1,2-bis((pyridine-2-ylethynyl)benzene)iodine]+ BF4– complexes substituted with electron withdrawing and donating functionalities in the para-position of their pyridine nitrogen were synthesized and studied by spectroscopic and computational methods. The systematic change of electron density of the pyridine nitrogens upon alteration of the para-substituent (NO2, CF3, H, F, Me, OMe, NMe2) was confirmed by 15N NMR and by computation of the natural atomic population and the π electron population of the nitrogen atoms. Formation of the [N–I–N]+ halogen bond resulted in >100 ppm 15N NMR coordination shifts. Substituent effects on the 15N NMR chemical shift are governed by the π population rather than the total electron population at the nitrogens. Isotopic perturbation of equilibrium NMR studies along with computation on the DFT level indicate that all studied systems possess static, symmetric [N–I–N]+ halogen bonds, independent of their electron density. This was further confirmed by single crystal X-ray diffraction data of 4-substituted [bis(pyridine)iodine]+ complexes. An increased electron density of the halogen bond acceptor stabilizes the [N···I···N]+ bond, whereas electron deficiency reduces the stability of the complexes, as demonstrated by UV-kinetics and computation. In contrast, the N–I bond length is virtually unaffected by changes of the electron density. The understanding of electronic effects on the [N–X–N]+ halogen bond is expected to provide a useful handle for the modulation of the reactivity of [bis(pyridine)halogen]+-type synthetic reagents.

High-resolution mobility spectrum analysis of magnetoresistance in fully-depleted silicon-on-insulator MOSFETs

Multi-carrier transport in planar fully-depleted silicon-on-insulator (FD-SOI) MOSFETs has been investigated employing magnetic-field dependent geometrical magnetoresistance measurements and high-resolution mobility spectrum analysis. The results indicate that electronic transport in the 10nm thick Si channel layer is due to two distinct and well-defined electron species. Although self-consistent Schrödinger–Poisson numerical calculations indicate significant localization of the total electron population near the back and front interfaces, the results of mobility spectrum analysis suggest that the mobility distributions associated with these spatially localized populations are strongly coupled through carrier scattering processes, and do not have independent and distinguishable mobility distributions. The two detected electron mobility distributions are thus evidence of sub-band modulated transport in 10-nm thick Si planar FD-SOI MOSFETs. The mobility maximum of the dominant carrier was found to occur under gate bias conditions that result in a minimum perpendicular effective electric field.

The localization-delocalization matrix and the electron-density-weighted connectivity matrix of a finite graphene nanoribbon reconstructed from kernel fragments.

Bader's quantum theory of atoms in molecules (QTAIM) and chemical graph theory, merged in the localization-delocalization matrices (LDMs) and the electron-density-weighted connectivity matrices (EDWCM), are shown to benefit in computational speed from the kernel energy method (KEM). The LDM and EDWCM quantum chemical graph matrices of a 66-atom C46H20 hydrogen-terminated armchair graphene nanoribbon, in 14 (2×7) rings of C2v symmetry, are accurately reconstructed from kernel fragments. (This includes the full sets of electron densities at 84 bond critical points and 19 ring critical points, and the full sets of 66 localization and 4290 delocalization indices (LIs and DIs).) The average absolute deviations between KEM and directly calculated atomic electron populations, obtained from the sum of the LIs and half of the DIs of an atom, are 0.0012 ± 0.0018 e(-) (∼0.02 ± 0.03%) for carbon atoms and 0.0007 ± 0.0003 e(-) (∼0.01 ± 0.01%) for hydrogen atoms. The integration errors in the total electron population (296 electrons) are +0.0003 e(-) for the direct calculation (+0.0001%) and +0.0022 e(-) for KEM (+0.0007%). The accuracy of the KEM matrix elements is, thus, probably of the order of magnitude of the combined precision of the electronic structure calculation and the atomic integrations. KEM appears capable of delivering not only the total energies with chemical accuracy (which is well documented) but also local and nonlocal properties accurately, including the DIs between the fragments (crossing fragmentation lines). Matrices of the intact ribbon, the kernels, the KEM-reconstructed ribbon, and errors are available as Supporting Information .

Drug-Design QSARs based on QTAIM Electron Localization/Delocalization Indices

Following the lead of chemical graph-theoretical connectivity matrices, electron localization/delocalization matrices (LDMs) and their matrix-invariants derived forms will be introduced and shown to provide a faithfully encoding of the properties of the molecules by comparing with experiment. The matrix elements of an LDM are obtained from Bader's quantum theory of atoms in molecules (QTAIM) whereby the diagonal elements are the localization indices and the off diagonal elements are 1/2 of the delocalization indices. The sum of any row or column is the total electron population of a given atom while the sum of all sums is, of course, the total number of electrons in the molecule (N). The matrix is, thus, rich with electronic (and structural) information, implicitly and explicitly, and is conceivably useful in generating quantitative molecular descriptors for structure-to-activity relationship studies (QSAR). This talk will briefly review the uses and concepts of molecular electron density descriptors with emphasis on this new class of descriptors as a novel, possibly promising, possibility.

First results from CSSWE CubeSat: Characteristics of relativistic electrons in the near‐Earth environment during the October 2012 magnetic storms

AbstractMeasurements from the Relativistic Electron and Proton Telescope integrated little experiment (REPTile) on board the Colorado Student Space Weather Experiment (CSSWE) CubeSat mission, which was launched into a highly inclined (65°) low Earth orbit, are analyzed along with measurements from the Relativistic Electron and Proton Telescope (REPT) and the Magnetic Electron Ion Spectrometer (MagEIS) instruments aboard the Van Allen Probes, which are in a low inclination (10°) geo‐transfer‐like orbit. Both REPT and MagEIS measure the full distribution of energetic electrons as they traverse the heart of the outer radiation belt. However, due to the small equatorial loss cone (only a few degrees), it is difficult for REPT and MagEIS to directly determine which electrons will precipitate into the atmosphere, a major radiation belt loss process. REPTile, a miniaturized version of REPT, measures the fraction of the total electron population that has small enough equatorial pitch angles to reach the altitude of CSSWE, 480 km × 780 km, thus measuring the precipitating population as well as the trapped and quasi‐trapped populations. These newly available measurements provide an unprecedented opportunity to investigate the source, loss, and energization processes that are responsible for the dynamic behavior of outer radiation belt electrons. The focus of this paper will be on the characteristics of relativistic electrons measured by REPTile during the October 2012 storms; also included are long‐term measurements from the Solar Anomalous and Magnetospheric Particle Explorer to put this study into context.

A sensitivity study of the Enceladus torus

We have developed a homogeneous model of physical chemistry to investigate the neutral‐dominated, water‐based Enceladus torus. Electrons are treated as the summation of two isotropic Maxwellian distributions: a thermal component and a hot component. The effects of electron impact, electron recombination, charge exchange, and photochemistry are included. The mass source is neutral H2O, and a rigidly corotating magnetosphere introduces energy via pickup of freshly ionized neutrals. A small fraction of energy is also input by Coulomb collisions with a small population (<1%) of suprathermal electrons. Mass and energy are lost due to radial diffusion, escaping fast neutrals produced by charge exchange and recombination, and a small amount of radiative cooling. We explore a constrained parameter space spanned by water source rate, ion radial diffusion, hot electron temperature, and hot electron density. The key findings are as follows: (1) radial transport must take longer than 12 days; (2) water is input at a rate of 100–180 kg s−1; (3) hot electrons have energies between 100 and 250 eV; (4) neutrals dominate ions by a ratio of 40:1 and continue to dominate even when thermal electrons have temperatures as high as ≈5 eV; (5) hot electrons do not exceed 1% of the total electron population within the torus; (6) if hot electrons alone drive the observed longitudinal variation in thermal electron density, then they also drive a significant variation in ion composition.

QTAIM study of the protonation of indole

QTAIM atomic and bond properties as well as delocalization indices computed on B3LYP/6-311++(2d, 2p) and MP2/6-31++G(d, p) electron densities are employed to explain the protonation preference of indole for C3 site. In spite of displaying a very small increase of its total electron population, N1 is significantly stabilized in the preferred protonation due to an important loss of π electron population slightly exceeded by an increase of σ one. C2 and C8 are the atoms that reflect the largest changes of electron population in all C-protonations. 6-centre delocalization indices indicate that the preferred protonation increases the aromaticity of the benzenoid ring.

AIM study of pyrimidyl carbocyclic analogues of nucleosides based on cyclopentene rings

AbstractA topological charge electron density analysis using the atoms in molecules (AIM) theory with HF/6‐31++G**// HF/6‐31G* wave functions was performed on cis‐pyrimidyl and cis‐5/6‐halopyrimidyl derivatives of 1,2‐disubstituted analogues of carbocyclic nucleosides. In these analogues, which belong to an important class of antiviral or antitumoral compounds, the usual ribose or deoxyribose is replaced by a carbocycle with a hydroxymethyl group and a heterocyclic base on adjacent carbons and a double bond between positions 2 and 3 of the carbocycle. The results obtained demonstrate that 5‐halogenation does not alter the relative energy sequence of the conformers and gives rise to no meaningful distortion of the electron distribution in the cyclopentene ring. In fact, the difference in the total electron population of this cycle between the parent and any of the halogenated molecules is never larger than 7×10−3 a.u. It has been found that the electron population of the αC atom in the chloro derivatives is enlarged with respect to the unhalogenated species. The 5‐halogenation results in a destabilization of the C4, C5, and C6 atoms of the heterocyclic base. According to the AIM computed energy properties this destabilization originates from larger interelectronic repulsions in the C5 basin that are consistent with its reduced volume and its lower first moment of the electron density. On the other hand, 6‐halogenation produces a significant modification of the conformational equilibrium, modifying the relative energy sequence of conformers. The electronic properties are also significantly modified by 6‐halogenation. The charge transfer from the cyclopentene ring to the base reaches 0.71 a.u. in the 6‐fluoro derivative and 0.69 a.u. in the 6‐chloro derivative. © 2002 John Wiley & Sons, Inc. Int J Quantum Chem 86: 67–78, 2002

Radial variation of solar wind electrons inside a magnetic cloud observed at 1 and 5 AU

The fortuitous observations of a magnetic cloud during the ACE/Ulysses radial alignment in March 1998 provide one of the first opportunities to study the same magnetic cloud at two different radial distances. In this paper, we use data from both ACE and Ulysses to examine the expansion of the cloud as well as of the adjacent noncloud solar wind. In particular, we study the evolution of the electrons as the cloud expanded from 1 to 5.4 AU, including the core, halo, and total electron populations. We find that the core and total electron temperatures at either spacecraft are moderately anticorrelated with electron density. However, combined observations from the two spacecraft show that both temperature and density decreased as the cloud expanded and thus that single point measurements cannot be used to determine a polytropic index describing the expansion of solar wind electrons within the cloud.

Additive overlap populations of atomic orbitals

The additive overlap populations of atomic orbitals ξab= Re(Sab(PS)ba) and Ξab= ξab+ ξba, relating McWeeny’s and Mulliken’s additive populations of AO naM= Re(PS)aa with Davidson’s total electron populations na= (SPS)aa, are suggested for a quantum chemical description of the electronic structure of molecules and crystals. The theory is illustrated by an electron population analysis for HCN, N2, F2, and B2H6 molecules.

On the Role of Charged Defect States and Deep Traps in the Photocarrier Drift and Diffusion in a-Si:H

ABSTRACTThe drift and diffusion in the presence of charged defects and photocarriers trapped in the tail states is re-examined. In continuity equations, diffusive and drift currents are related to free particles while the Poisson equation includes all charges. In order to make use of ambipolar diffusion approximation, the mobilities and diffusion coefficients should be attributed to the total electron and hole populations making them strongly particle-number dependent. Due to the asymmetry of the conduction and valence band tails, almost all trapped electrons reside in negatively charged defects (D−). A simple model of photocarrier traffic via tail and defect states allows to establish the effective mobility values and coefficients in Einstein relations. In a photocarrier grating experiment, grating of D− is counterbalanced by the grating of trapped holes. Nevertheless, electrons remain majority carriers, allowing the measurement of minority carrier diffusion length, but analysis is needed to relate the latter with μτ product.

Effect of suprathermal electrons on the intensity and Doppler frequency of electron plasma lines

Abstract. In an incoherent scattering radar experiment, the spectral measurement of the so-called up- and downshifted electron plasma lines provides information about their intensity and their Doppler frequency. These two spectral lines correspond, in the backscatter geometry, to two Langmuir waves travelling towards and away from the radar. In the daytime ionosphere, the presence of a small percentage of photoelectrons produced by the solar EUV of the total electron population can excite or damp these Langmuir waves above the thermal equilibrium, resulting in an enhancement of the intensity of the lines above the thermal level. The presence of photo-electrons also modifies the dielectric response function of the plasma from the Maxwellian and thus influences the Doppler frequency of the plasma lines. In this paper, we present a high time-resolution plasma-line data set collected on the Eiscat VHF radar. The analysed data are compared with a model that includes the effect of a suprathermal electron population calculated by a transport code. By comparing the intensity of the analysed plasma lines data to our model, we show that two sharp peaks in the electron suprathermal distribution in the energy range 20-30 eV causes an increased Landau damping around 24.25 eV and 26.25 eV. We have identified these two sharp peaks as the effect of the photoionisation of N2 and O by the intense flux of monochromatic HeII radiation of wavelength 30.378 nm (40.812 eV) created in the chromospheric network and coronal holes. Furthermore, we see that what would have been interpreted as a mean Doppler drift velocity for a Maxwellian plasma is actually a shift of the Doppler frequency of the plasma lines due to suprathermal electrons.Key words. Ionosphere (electric fields and currents; solar radiation and cosmic ray effects)

Effect of suprathermal electrons on the intensity and Doppler frequency of electron plasma lines

In an incoherent scattering radar experiment, the spectral measurement of the so-called up- and downshifted electron plasma lines provides information about their intensity and their Doppler frequency. These two spectral lines correspond, in the backscatter geometry, to two Langmuir waves travelling towards and away from the radar. In the daytime ionosphere, the presence of a small percentage of photoelectrons produced by the solar EUV of the total electron population can excite or damp these Langmuir waves above the thermal equilibrium, resulting in an enhancement of the intensity of the lines above the thermal level. The presence of photo-electrons also modifies the dielectric response function of the plasma from the Maxwellian and thus influences the Doppler frequency of the plasma lines. In this paper, we present a high time-resolution plasma-line data set collected on the Eiscat VHF radar. The analysed data are compared with a model that includes the effect of a suprathermal electron population calculated by a transport code. By comparing the intensity of the analysed plasma lines data to our model, we show that two sharp peaks in the electron suprathermal distribution in the energy range 20-30 eV causes an increased Landau damping around 24.25 eV and 26.25 eV. We have identified these two sharp peaks as the effect of the photoionisation of N2 and O by the intense flux of monochromatic HeII radiation of wavelength 30.378 nm (40.812 eV) created in the chromospheric network and coronal holes. Furthermore, we see that what would have been interpreted as a mean Doppler drift velocity for a Maxwellian plasma is actually a shift of the Doppler frequency of the plasma lines due to suprathermal electrons.Key words. Ionosphere (electric fields and currents; solar radiation and cosmic ray effects)

Self‐consistent superthermal electron effects on plasmaspheric refilling

The effects of self‐consistently including superthermal electrons in the definition of the ambipolar electric field are investigated for the case of plasmaspheric refilling after a geomagnetic storm. By using the total electron population in the hydrodynamic equations, a method for incorporating superthermal electron parameters in the electric field and electron temperature calculation is developed. Also, the ambipolar electric field is included in the kinetic equation for the superthermal electrons through a change of variables using the total energy and the first adiabatic invariant. Calculations based on these changes are performed by coupling time‐dependent models of the thermal plasma and superthermal electrons. Results from this treatment of the electric field and the self‐consistent development of the solution are discussed in detail. Specifically, there is a decreased thermal electron density in the plasmasphere during the first few minutes of refilling, a slightly accelerated proton shock front, and a decreased superthermal electron flux due to the deceleration by the electric field. The timescales of plasmaspheric refilling are discussed and determined to be somewhat shorter than previously calculated for the thermal plasma and superthermal electron population due to the effects of the field‐aligned potential.

Semiempirical calculation of 29Si NMR chemical shifts and 29Si- 13C spin-spin coupling constants in some substituted bridgehead polycycloalkanes

NMR parameters pertaining to the 29Si- 13C b bond between the bridgehead carbon atom C b of the polycyclic hydrocarbon skeleton and the silicon atom belonging to the substituent group R = Si(CH 3) 3 are considered by using the semiempirical AM1 method. It is found that the J( 29Si- 13C b) coupling constants are very well correlated with the product of the corresponding s-characters ( s%)Si( s%)C b. The same holds for the J( 13C b-H) couplings in the parent hydrocarbons, where the C b s-content is linearly related to the one-bond spin-spin constants. The NMR chemical shifts of the 29Si and 13C b nuclei are bilinear functions of the total valence electron populations Q A v (A = Si, C b) and the product of the s-contents of the hybrids forming the Si-C b bond. Correlations are of fair quality with δ Si shifts being better described. A diamagnetic contribution to the total NMR shift of the 29Si and 13C b nuclei is discussed briefly. It is shown that a trend in the changes in δ A (A = 29Si, 13C b) is roughly determined by variation in the diamagnetic shielding.

Optimization techniques in energy calculations involving the Hartree-Fock density matrix

Three optimization procedures are examined for their utilization in determining the optimum density matrix for a single determinant wave function. The total energy of a molecular system is written as a function of the density matrix and then optimized subject to the constraints of idempotency and total electron population. This direct calculation of the density matrix (DCDM) method was studied in an attempt to have a formalism which would avoid convergence problems associated with the self-consistent field (SCF) cycle, and which would be applicable to large molecular systems. The optimization procedures studied were the Powell algorithm, Gauss-Jordan reduction, and dynamic programming. Computational factors studied include convergence criteria, stepsize, and weight factors for constraint equation penalty functions. The application considered is for HF. An ab-initio SCF method was used to obtain initial values for the density matrix, and its SCF results were compared to corresponding DCDM predictions. Approximations of the quadratic two-electron energy contributions will be necessary to apply dynamic programming, but this appears to be the method most applicable to large molecular systems if an acceptable approximation can be found. Gauss-Jordan reduction is an applicable technique, but probably not for large molecular systems. BOTM appears to be the method most applicable without introducing approximations, but weight factors for the penalty functions will have to be more efficiently determined as Lagrange multipliers, and this addition would result in a technique probably not applicable to large molecular systems.