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At least 217 records · Page 12

Dependence on ion temperature of shallow-angle magnetic presheaths with adiabatic electrons

The magnetic presheath is a boundary layer occurring when magnetized plasma is in contact with a wall and the angle α between the wall and the magnetic field B is oblique. Here, we consider the fusion-relevant case of a shallow-angle, α << 1, electron-repelling sheath, with the electron density given by a Boltzmann distribution, valid for α/$\sqrt {τ + 1}$ >> $\sqrt {m_e/m_i}$, where m e is the electron mass, m i is the ion mass, τ = T i /ZT e , T e is the electron temperature, T i is the ion temperature, and Z is the ionic charge state. The thickness of the magnetic presheath is of the order of a few ion sound Larmor radii ρ s = p m i (ZT e + T i )/ZeB, where e is the proton charge and B = |B| is the magnitude of the magnetic field. We study the dependence on τ of the electrostatic potential and ion distribution function in the magnetic presheath by using a set of prescribed ion distribution functions at the magnetic presheath entrance, parameterized by τ. The kinetic model is shown to be asymptotically equivalent to Chodura’s fluid model at small ion temperature, τ << 1, for | ln α| > 3| ln τ| >> 1. In this limit, despite the fact that fluid equations give a reasonable approximation to the potential, ion gyro-orbits acquire a spatial extent that occupies a large portion of the magnetic presheath. At large ion temperature, τ>> 1, relevant because Ti is measured to be a few times larger than Te near divertor targets of fusion devices, ions reach the Debye sheath entrance (and subsequently the wall) at a shallow angle whose size is given by $\sqrt α$ or 1/ $\sqrt τ$ , depending on which is largest.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Breaking Radial Dipole Symmetry in Planar Macrocycles Modulates Edge‐to‐Edge Packing and Disrupts Cofacial Stacking

Dipolar interactions are ever-present in supramolecular architectures, though their impact is typically revealed by making dipoles stronger. While it is also possible to assess the role of dipoles by altering their orientations by using synthetic design, doing so without altering the molecular shape is not straightforward. We have now done this by flipping one triazole unit in a rigid macrocycle, tricarb. The macrocycle is composed of three carbazoles (2 Debye) and three triazoles (5 Debye) defining an array of dipoles aligned radially but organized alternately in and out. These dipoles are believed to dictate edge-to-edge tiling and face-to-face stacking. We modified our synthesis to prepare isosteric macrocycles with the orientation of one triazole dipole rotated 40°. The new dipole orientation guides edge-to-edge contacts to reorder the stability of two surface-bound 2D polymorphs. The impact on dipole-enhanced π stacking, however, was unexpected. Our stacking model identified an unchanged set of short-range (3.4 Å) anti-parallel dipole contacts. Despite this situation, the reduction in self-association was attributed to long-range (~6.4 Å) dipolar repulsions between π-stacked macrocycles. This work highlights our ability to control the build-up and symmetry of macrocyclic skeletons by synthetic design, and the work needed to further our understanding of how dipoles control self-assembly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Thermal expansion in dispersion-bound molecular crystals

In this paper, we explore how anharmonicity, nuclear quantum effects (NQE), many-body dispersion interactions, and Pauli repulsion influence thermal properties of dispersion-bound molecular crystals. Accounting for anharmonicity with ab initio molecular dynamics yields cell parameters accurate to within 2% of experiment for a set of pyridinelike molecular crystals at finite temperatures and pressures. From the experimental thermal expansion curve, we find that pyridine-I has a Debye temperature just above its melting point, indicating sizable NQE across the entire crystalline range of stability. We find that NQE lead to a substantial volume increase in pyridine-I (≈ 40% more than classical thermal expansion at 153 K) and attribute this to intermolecular Pauli repulsion promoted by intramolecular quantum fluctuations. Finally, when predicting delicate properties such as the thermal expansivity, we show that many-body dispersion interactions and more sophisticated density functional approximations improve the accuracy of the theoretical model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Electron collection theory for a D-region subsonic blunt electrostatic probe

Blunt probe theory for subsonic flow in a weakly ionized and collisional gas is reviewed, and an electron collection theory for the relatively unexplored case, Deybye length approximately 1, which occurs in the lower ionosphere (D-region), is developed. It is found that the dimensionless Debye length is no longer an electric field screening parameter, and the space charge field effect can be negelected. For ion collection, Hoult-Sonin theory is recognized as a correct description of the thin, ion density-perturbed layer adjacent the blunt probe surface. The large volume with electron density perturbed by a positively biased probe renders the usual thin boundary layer analysis inapplicable. Theories relating free stream conditions to the electron collection rate for both stationary and moving blunt probes are obtained. A model based on experimental nonlinear electron drift velocity data is proposed. For a subsonically moving probe, it is found that the perturbed region can be divided into four regions with distinct collection mechanisms.

Wai-Kwong Lai, T.↗

NASA GRC and MSFC Space-Plasma Arc Testing Procedures

Tests of arcing and current collection in simulated space plasma conditions have been performed at the NASA Glenn Research Center (GRC) in Cleveland, Ohio, for over 30 years and at the Marshall Space Flight Center (MSFC) in Huntsville, Alabama, for almost as long. During this period, proper test conditions for accurate and meaningful space simulation have been worked out, comparisons with actual space performance in spaceflight tests and with real operational satellites have been made, and NASA has achieved our own internal standards for test protocols. It is the purpose of this paper to communicate the test conditions, test procedures, and types of analysis used at NASA GRC and MSFC to the space environmental testing community at large, to help with international space-plasma arcing-testing standardization. Discussed herein are neutral gas conditions, plasma densities and uniformity, vacuum chamber sizes, sample sizes and Debye lengths, biasing samples versus self-generated voltages, floating samples versus grounded samples, test electrical conditions, arc detection, preventing sustained discharges during testing, real samples versus idealized samples, validity of LEO tests for GEO samples, extracting arc threshold information from arc rate versus voltage tests, snapover, current collection, and glows at positive sample bias, Kapton pyrolysis, thresholds for trigger arcs, sustained arcs, dielectric breakdown and Paschen discharge, tether arcing and testing in very dense plasmas (i.e. thruster plumes), arc mitigation strategies, charging mitigation strategies, models, and analysis of test results. Finally, the necessity of testing will be emphasized, not to the exclusion of modeling, but as part of a complete strategy for determining when and if arcs will occur, and preventing them from occurring in space.

Ferguson, Dale C.↗

MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials

We report the MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ( C ij ) obtained from any ab-initio density-functional theory (DFT) code. The current version of this package reads the output of VASP, ABINIT, and Quantum Espresso codes (but it can be easily generalized to any other DFT code) and performs the appropriate post-processing of elastic constants as per the requirement of the user. This program can also detect the input structure's crystal symmetry and test the mechanical stability of all crystal classes using the Born-Huang criteria. Various useful material-specific properties such as elastic moduli, longitudinal and transverse elastic wave velocities, Debye temperature, elastic anisotropy, 2D layer modulus, hardness, Pugh's ratio, Cauchy's pressure, Kleinman's parameter, and Lame's coefficients, can be estimated using this program. Another existing feature of this program is to employ the ELATE package (2016) [29] and plot the spatial variation of several elastic properties such as Poisson's ratio, linear compressibility, shear modulus, and Young's modulus in three dimensions. Further, the MechElastic package can plot the equation of state (EOS) curves for energy and pressure for a variety of EOS models such as Murnaghan, Birch, Birch-Murnaghan, and Vinet, by reading the inputted energy/pressure versus volume data obtained via numerical calculations or experiments. This package is particularly useful for the high-throughput analysis of elastic and mechanical properties of materials.

2D materials↗

Wave mode identification of electrostatic noise observed with ISEE 3 in the deep tail boundary layer

The characteristics of the VLF electrostatic noise observed with ISEE 3 in the low-latitude boundary layer of distant geomagnetic tail are examined using a display format for the wave dynamic spectra different from that used by Scarf et al. (1984). It is shown that the observed noise is composed of impulsive bursts. The results of the detailed analysis of the noise parameters are used to develop a model of plasma wave behavior in the plasma rest frame. A hypothesis is proposed that the wide frequency extent of the noise spectra is composed of Doppler effects of waves propagating nearly omnidirectionally within the plasma rest frame, which is moving with the electron bulk speed. On the basis of this hypothesis, the wavelength of the observed waves were determined from the width of the frequency extent and the measured electron bulk speed. It is shown that the wavelength ranges from 2 to 8 times the plasma Debye length.

Tsutsui, M.↗

Inherent issues regarding the use of in situ x-ray diffraction measurements to determine temperature in shock-compressed metals

Temperature determination in shock compressed solids constitutes an important and long-standing scientific need. Since the reduction of Bragg diffracted peaks due to temperature increase, using the Debye-Waller factor, is well established, we examined the use of this approach to determine temperatures in shock compressed gold and platinum by representing the shocked state as a superposition of density and temperature changes. Comparison of the calculated and measured diffraction peaks did not show good agreement, because x-ray diffraction (XRD) profiles in the shock compressed state are not governed solely by density and temperature changes. XRD results are also influenced measurably by shock wave induced microstructural changes. Our results demonstrate that contributions from microstructural changes need to be incorporated and modeled in the theoretical analysis to use XRD measurements for reliable temperature determination in shock compressed solids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Validation of NASCAP-2K Spacecraft-Environment Interactions Calculations

The recently released Nascap-2k, version 2.0, three-dimensional computer code models interactions between spacecraft surfaces and low-earth-orbit, geosynchronous, auroral, and interplanetary plasma environments. It replaces the earlier three-dimensional spacecraft interactions codes NASCAP/GEO, NASCAP/LEO, POLAR, and DynaPAC. Nascap-2k has improved numeric techniques, a modern user interface, and a simple, interactive satellite surface definition module (Object ToolKit). We establish the accuracy of Nascap-2k both by comparing computed currents and potentials with analytic results and by comparing Nascap-2k results with published calculations using the earlier codes. Nascap-2k predicts Langmuir-Blodgett or Parker-Murphy current collection for a nearly spherical (100 surfaces) satellite in a short Debye length plasma depending on the absence or presence of a magnetic field. A low fidelity (in geometry and time) Nascap-2k geosynchronous charging calculation gives the same results as the corresponding low fidelity NASCAP/GEO calculation. A high fidelity calculation (using the Nascap-2k improved geometry and time stepping capabilities) gives higher potentials, which are more consistent with typical observations. Nascap-2k predicts the same current as a function of applied potential as was observed and calculated by NASCAP/LEO for the SPEAR I rocket with a bipolar sheath. A Nascap-2k DMSP charging calculation gives results similar to those obtained using POLAR and consistent with observation.

Davis, V. A.↗

Determining hexavalent chromium transport properties in alkaline nuclear waste using nuclear magnetic resonance spectroscopy

This study focuses on the transport properties of hexavalent chromium, specifically the chromate anion, to improve predictive models and environmental remediation strategies for Cr(VI) migration. Using 53 Cr Nuclear Magnetic Resonance (NMR) spectroscopy, the research quantifies chromate in multicomponent electrolytes replicating nuclear waste conditions at the Hanford Site in Washington State. The consistency of the 53 Cr NMR signal integral with chromate concentration, despite varying matrix compositions, establishes it as a reliable concentration indicator. The transport properties of chromate in an alkaline solution were assessed using relaxation-based measurements via saturation recovery and Carr-Purcell-Meiboom-Gill experiments, determining spin-lattice and spin-spin relaxation times. These measurements, combined with the Bloembergen-Purcell-Pound equation, helped estimate the rotational correlation time and the 53 Cr self-diffusion coefficient using Stokes-Einstein-Debye and Stokes-Einstein equations. Direct measurements were obtained through pulsed field gradient stimulated echo 53 Cr NMR spectroscopy. Monte Carlo simulations further estimated uncertainty propagation. The results enhance comprehension of chromate transport and highlight prospects for identifying transport properties of NMR-active nuclei, traditionally considered unreachable.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

First-Principles Study of Phase Stability of bcc XZn (X = Cu, Ag, and Au) Alloys

First-principles density-functional theory is used to study the phase stability/instability and anomalies in the formation of the high-temperature bcc phases of X Zn (X = Cu, Ag, and Au) alloys. Although from perhaps a naive point of view, their properties are expected to monotonically depend on the noble-metal (X) column position in the periodic table, this is not the case. For example, the middle-column AgZn alloy has a lower bcc order-disorder (critical) temperature than the CuZn and AuZn alloys above and below in the column. It is shown that this and other nonmonotonic behaviors can be explained in terms of a competition between atomic-size effects and X-atom d-orbital spatial extent. For example, charge-density studies and pair-potential modeling of X Zn alloys show that the effective Ag-Zn bond is significantly weaker than either the Cu-Zn or Au-Zn bond at their respective equilibrium lattice constants. Furthermore, we find that an increased atomic-core size effect initially weakens the X-Zn bonding as one goes from CuZn to AgZn, but then the larger d-orbital spatial extent for higher principal quantum numbers becomes a more dominant effect and increases the bonding from AgZn to AuZn. In conclusion, this study is focused on the highly symmetric cubic high-temperature phases, where relative bond-strength magnitudes should be far more important than any bond-directionality effects; the lattice parameters, bulk moduli, elastic constants, Debye temperatures, heats of formation, and order-disorder temperatures for the bcc phases of the three X Zn alloys are calculated and compared with experiment.

36 MATERIALS SCIENCE↗

The Debye-Waller factor of disordered solids: The case for amorphous silicon

This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon (α-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory (DFT). The effects of temperature and structural disorder on the intensity of the diffraction maxima and the vibrational mean-square displacement (MSD) of Si atoms are studied in the harmonic approximation, with particular emphasis on the bond-length disorder, the presence of coordination defects, and microvoids in α-Si networks. It has been observed that the MSDs associated with tetrahedrally bonded Si atoms are considerably lower than their dangling-bond counterparts—originating from isolated and vacancy-induced clustered defects—and those on the surface of microvoids, leading to an asymmetric non-Gaussian tail in the distribution of atomic displacements. An examination of the effect of anharmonicity on the MSD at high temperatures using direct ab initio molecular-dynamics simulations (without the harmonic approximation) suggests that the vibrational motion in α-Si is practically unaffected by anharmonic effects at temperatures below 400 K, as far as the present DFT calculations are concerned. The Debye temperature of α-Si is found to be in the range of 488–541 K from specific-heat and MSD calculations using first-principles lattice-dynamical calculations in the harmonic approximation, which matches closely with the experimental value of 487–528 K obtained from specific-heat measurements of α-Si at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Modeling atomically mixed graded density impactors

Graded density impactors (GDIs) are multi-material composite impactors used in gas gun experiments to tailor the drive conditions imparted to a sample test material. Previous graded density impactors generally rely on thin, but discrete, layers of different materials. The thinner and the greater number of layers will result in smoother compression. Taken to the limit of very thin layers would be pure material 1 at one surface, such as the front surface of an impactor, smoothly transitioning at the atomic scale to pure material 2 on the back surface. Such an impactor can initially shock, then smoothly compresses a material during a dynamic experiment. This type of experiment can serve to explore a larger region of thermodynamic space than a single or even multi-shock experiments. An overview of how graded density impactors are made is reviewed and sample results are given. Additionally, a strategy for modeling these kinds of impactors is presented. The length scales of constituent mixing are given from the experimental build through electrochemical-deposition. Equation of state models for pure constituents and their subsequent mixtures are presented. It is demonstrated that the time scales for pressure and temperature equilibration, for atomically mixed GDIs, are short enough to be a justifiable closure for the resulting multiphase flow. Furthermore, we present simulation results of dynamic shock followed by a ramp compression, utilizing a silver/gold graded density impactor, onto a tantalum sample.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

On the Connection Between Microbursts and Nonlinear Electronic Structures in Planetary Radiation Belts

Using a dynamical-system approach, we have investigated the efficiency of large-amplitude whistler waves for causing microburst precipitation in planetary radiation belts by modeling the microburst energy and particle fluxes produced as a result of nonlinear wave-particle interactions. We show that wave parameters, consistent with large amplitude oblique whistlers, can commonly generate microbursts of electrons with hundreds of keV-energies as a result of Landau trapping. Relativistic microbursts (greater than 1 MeV) can also be generated by a similar mechanism, but require waves with large propagation angles Theta (sub k)B greater than 50 degrees and phase-speeds v(sub phi) greater than or equal to c/9. Using our result for precipitating density and energy fluxes, we argue that holes in the distribution function of electrons near the magnetic mirror point can result in the generation of double layers and electron solitary holes consistent in scales (of the order of Debye lengths) to nonlinear structures observed in the radiation belts by the Van Allen Probes. Our results indicate a relationship between nonlinear electrostatic and electromagnetic structures in the dynamics of planetary radiation belts and their role in the cyclical production of energetic electrons (E greater than or equal to 100 keV) on kinetic timescales, which is much faster than previously inferred.

plasmas↗

NASA GRC and MSFC Space-Plasma Arc Testing Procedures

Tests of arcing and current collection in simulated space plasma conditions have been performed at the NASA Glenn Research Center (GRC) in Cleveland, Ohio, for over 30 years and at the Marshall Space flight Center (MSFC) for almost as long. During this period, proper test conditions for accurate and meaningful space simulation have been worked out, comparisons with actual space performance in spaceflight tests and with real operational satellites have been made, and NASA has achieved our own internal standards for test protocols. It is the purpose of this paper to communicate the test conditions, test procedures, and types of analysis used at NASA GRC and MSFC to the space environmental testing community at large, to help with international space-plasma arcing testing standardization. To be discussed are: 1. Neutral pressures, neutral gases, and vacuum chamber sizes. 2. Electron and ion densities, plasma uniformity, sample sizes, and Debye lengths. 3. Biasing samples versus self-generated voltages. Floating samples versus grounded. 4. Power supplies and current limits. Isolation of samples from power supplies during arcs. Arc circuits. Capacitance during biased arc-threshold tests. Capacitance during sustained arcing and damage tests. Arc detection. Preventing sustained discharges during testing. 5. Real array or structure samples versus idealized samples. 6. Validity of LEO tests for GEO samples. 7. Extracting arc threshold information from arc rate versus voltage tests. 8 . Snapover and current collection at positive sample bias. Glows at positive bias. Kapton pyrolization. 9. Trigger arc thresholds. Sustained arc thresholds. Paschen discharge during sustained arcing. 10. Testing for Paschen discharge thresholds. Testing for dielectric breakdown thresholds. Testing for tether arcing. 11. Testing in very dense plasmas (ie thruster plumes). 12. Arc mitigation strategies. Charging mitigation strategies. Models. 13. Analysis of test results. Finally, the necessity of testing will be emphasized, not to the exclusion of modeling, but as part of a complete strategy for determining when and if arcs will occur, and preventing them from occurring in space.

Ferguson, Dale C.a↗

The gas-grain interaction in the interstellar medium - Thermal accommodation and trapping

The paper develops a numerical model for calculating thermal accommodation coefficients alpha sub T and trapping functions f sub t for gases incident on solid surfaces. The method is especially designed for astrophysical applications in that it treats economically and with moderate accuracy (+ or - 20%) the dependences of alpha sub T and f sub t on finite and different surface and gas temperatures for a large number of gas-surface combinations. In particular, the method is applied to the astrophysical combinations of hydrogen and helium gases incident on graphite, silicon, and ice surfaces. Graphs are presented of the dependence of alpha sub T and f sub t on interstellar gas temperatures in the range of 10 to 10,000 K and grain temperatures in the range 10 to 1000 K, assuming the current estimates of the gas-surface physical parameters such as the composition and the Debye temperature of the grain material, the repulsive range of the surface potential, and the gas-grain adsorption energy.

Burke, J. R.↗

The history of re-connection and the concept of the solar wind plasma with relatively small electrical conductivity

Petschek's 're-connection' model, aspiring to be universal, treated as a boundary problem meets unresolvable difficulties connected with impossibility to specify correctly boundary and initial conditions. This problem was incorrectly formulated. Hence, ineradicable logarithmic singularities occurred on the boundary surfaces. Attempts to eliminate them by incorporating the finite electrical conductivity are incorrect. This should lead to the change in the equation type, boundary condition type and in consequence to the change in solutions. Besides, the slow mode shocks cannot be driven by small internal source. As an alternative a new plasma concept is suggested. The state of fully ionized plasma in space depends completely on the entropy of the plasma heating source and on the process in which plasma is involved. The presumptive source of the solar wind creation - the induction electric field of the solar origin - has very low entropy. The state of plasma should be very far from the thermodynamic equilibrium. Debye's screening is not complete. The excitation of the powerful resonant self-consistent electric fields in plasma provides low electric conductivity. The MHD problems should be treated in frameworks of dissipative theories.

Chertkov, A. D.↗

A Systematic Way to Extend the Debye–Hückel Theory beyond Dilute Electrolyte Solutions

An extended Debye–Hückel theory with fourth order gradient term is developed for electrolyte solutions; namely, the electric potential φ(r) of the bulk electrolyte solution can be described by ∇ 2 φ(r) = κ 2 φ(r) + L Q 2 ∇ 4 φ(r), where the parameters κ and L Q are chosen to reproduce the first two roots of the dielectric response function of the bulk solution. Three boundary conditions for solving the electric potential problem are proposed based upon the continuity conditions of involving functions at the dielectric boundary, with which a boundary element method for the electric potential of a solute with a general geometrical shape and charge distribution is derived. Solutions for the electric potential of a spherical ion and a diatomic molecule are found and used to calculate their electrostatic solvation energies. In this work, the validity of the theory is successfully demonstrated when applied to binary as well as multicomponent primitive models of electrolyte solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗