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DOE OSTI2014

Electrostatics of proteins in dielectric solvent continua. II. Hamiltonian reaction field dynamics

In Paper I of this work [S. Bauer, G. Mathias, and P. Tavan, J. Chem. Phys. 140, 104102 (2014)] we have presented a reaction field (RF) method, which accurately solves the Poisson equation for proteins embedded in dielectric solvent continua at a computational effort comparable to that of polarizable molecular mechanics (MM) force fields. Building upon these results, here we suggest a method for linearly scaling Hamiltonian RF/MM molecular dynamics (MD) simulations, which we call “Hamiltonian dielectric solvent” (HADES). First, we derive analytical expressions for the RF forces acting on the solute atoms. These forces properly account for all those conditions, which have to be self-consistently fulfilled by RF quantities introduced in Paper I. Next we provide details on the implementation, i.e., we show how our RF approach is combined with a fast multipole method and how the self-consistency iterations are accelerated by the use of the so-called direct inversion in the iterative subspace. Finally we demonstrate that the method and its implementation enable Hamiltonian, i.e., energy and momentum conserving HADES-MD, and compare in a sample application on Ac-Ala-NHMe the HADES-MD free energy landscape at 300 K with that obtained in Paper I by scanning of configurations and with one obtained from an explicit solvent simulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1988

Wave-particle interactions in the magnetosphere of Uranus

The Voyager 2 encounter of Uranus has provided observations of plasma waves in and near the magnetosphere. These data, while the first from Uranus, will also be the only direct information on wave-particle interactions at this planet for many years to come. The observations include electrostatic waves upstream of the bow shock, turbulence in the shock, Bernstein emissions and whistler mode waves in the magnetosphere, broadband electrostatic noise in the magnetotail, and a number of the other types of plasma waves which have yet to be clearly identified. Each of these types of waves exist in a plasma environment which both supports the growth of the waves and is modified by interactions with the waves. Wave-particle interactions provide the channels through which the waves can accelerate, scatter, or thermalize the plasmas. The most spectacular example in the case of Uranus is the extremely intense whistler mode activity in the inner magnetosphere which is the source of strong pitch angle diffusion. The resulting electron precipitation is sufficient to produce the auroral emissions observed by Voyager. The strong diffusion, however, presents the problem of supplying electrons in the range of 5 to 40 keV in order to support the losses to the atmosphere.

Kurth, W. S.↗

NASA NTRS1991

Wave-particle interactions in the magnetosphere of Uranus

The Voyager 2 encounter of Uranus has provided observations of plasma waves in and near the magnetosphere. These data, while the first from Uranus, will also be the only direct information on wave-particle interactions at this planet for many years to come. The observations include electrostatic waves upstream of the bow shock, turbulence in the shock Bernstein emissions and whistler mode waves in the magnetosphere, broadband electrostatic noise in the magnetotail, and a number of the other types of plasma waves which have yet to be clearly identified. Each of these types of waves exist in a plasma environment which both supports the growth of the waves and is modified by interactions with the waves. Wave-particle interactions provide the channels through which the waves can accelerate, scatter, or thermalize the plasmas. The most spectacular example in the case of Uranus is the extremely intense whistler mode activity in the inner magnetosphere which is the source of strong pitch angle diffusion. The resulting electron precipitation is sufficient to produce the auroral emissions observed by Voyager. The strong diffusion, however, presents the problem of supplying electrons in the range of 5 to 40 keV in order to support the losses to the atmosphere.

Kurth, W. S.↗

DOE OSTI2024

Efficient exact exchange using Wannier functions and other related developments in planewave-pseudopotential implementation of RT-TDDFT

The plane-wave pseudopotential (PW-PP) formalism is widely used for the first-principles electronic structure calculation of extended periodic systems. The PW-PP approach has also been adapted for real-time time-dependent density functional theory (RT-TDDFT) to investigate time-dependent electronic dynamical phenomena. In this work, we detail recent advances in the PW-PP formalism for RT-TDDFT, particularly how maximally localized Wannier functions (MLWFs) are used to accelerate simulations using the exact exchange. We also discuss several related developments, including an anti-Hermitian correction for the time-dependent MLWFs (TD-MLWFs) when a time-dependent electric field is applied, the refinement procedure for TD-MLWFs, comparison of the velocity and length gauge approaches for applying an electric field, and elimination of long-range electrostatic interaction, as well as usage of a complex absorbing potential for modeling isolated systems when using the PW-PP formalism.

Chemistry↗

NASA NTRS1984

Beam-return current systems in solar flares

It is demonstrated that the common assumption made in solar flare beam transport theory that the beam-accompanied return current is purely electrostatically driven is incorrect, and that the return current is both electrostatically and inductively driven, in accordance with Lenz's law, with the inductive effects dominating for times greater than a few plasma periods. In addition, it is shown that a beam can only exist in a solar plasma for a finite time which is much smaller than the inductive return current dissipation time. The importance of accounting for the role of the acceleration mechanism in forming the beam is discussed. In addition, the role of return current driven anomalous resistivity and its subsequent anomalous Joule heating during the flare process is elucidated.

Spicer, D. S.↗

DOE OSTI2015

Optimization of a coaxial electron cyclotron resonance plasma thruster with an analytical model

A new cathodeless plasma thruster currently under development at Onera is presented and characterized experimentally and analytically. The coaxial thruster consists of a microwave antenna immersed in a magnetic field, which allows electron heating via cyclotron resonance. The magnetic field diverges at the thruster exit and forms a nozzle that accelerates the quasi-neutral plasma to generate a thrust. Different thruster configurations are tested, and in particular, the influence of the source diameter on the thruster performance is investigated. At microwave powers of about 30 W and a xenon flow rate of 0.1 mg/s (1 SCCM), a mass utilization of 60% and a thrust of 1 mN are estimated based on angular electrostatic probe measurements performed downstream of the thruster in the exhaust plume. Results are found to be in fair agreement with a recent analytical helicon thruster model that has been adapted for the coaxial geometry used here.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1984

Bands of ions and angular V's - A conjugate manifestation of ionospheric ion acceleration

Data from the hot plasma instruments on Dynamics Explorer 1 and 2 spacecraft have been used to study the injection, drift, and subsequent precipitation of suprathermal positive ions in the auroral zone. The observation at both high and low altitudes of electron inverted 'V' events in the boundary plasma sheet (BPS) and of ion 'bands' (energy decreasing with decreasing latitude) in the adjacent central plasma sheet (CPS) leads to the following ion injection model: upward-moving energetic ion beams are injected onto BPS magnetic field lines by the electrostatic potential drops associated with electron inverted V's. As the ion beams move toward the equator and into the conjugate hemisphere they are convected to lower latitudes and into the CPS. The energy-latitude dependence of the ion bands, coupled with concurrent ion convection measurements, indicate that the ion distributions are primarily O(+), in agreement with their postulated ionospheric source.

Winningham, J. D.↗

NASA NTRS1972

Prediction of electron concentration reductions in re-entry flow fields due to electrophilic liquid and water injection.

Discussion of an analytical model which leads to predictions of reductions in electron concentrations in reentry flow fields due to the injection of electrophilic liquids and water. The processes incorporated into the model are: penetration and breakup of the liquid jet, droplet acceleration and vaporization, expansion of the liquid spray due to droplet vaporization, electrophilic vapor diffusion, heterogeneous and homogeneous charged species recombination kinetics and homogeneous electron attachment kinetics. Spray boundary calculations are shown to be in good agreement with photographic observations of water and Freon E-3 sprays in wind tunnel tests of a scale model RAM C-III flight vehicle. Fixed-bias electrostatic probe data taken during the RAM C-III flight are interpreted in terms of effective jet penetration distances - which are shown to be consistent with calculations using the present model.

Pergament, H. S.↗

NASA NTRS1981

Ultrarelativistic electromagnetic pulses in plasmas

The physical processes of a linearly polarized electromagnetic pulse of highly relativistic amplitude in an underdense plasma accelerating particles to very high energies are studied through computer simulation. An electron-positron plasma is considered first. The maximum momenta achieved scale as the square of the wave amplitude. This acceleration stops when the bulk of the wave energy is converted to particle energy. The pulse leaves behind as a wake a vacuum region whose length scales as the amplitude of the wave. The results can be explained in terms of a snow plow or piston-like action of the radiation on the plasma. When a mass ratio other than unity is chosen and electrostatic effects begin to play a role, first the ion energy increases faster than the electron energy and then the electron energy catches up later, eventually reaching the same value.

Ashour-Abdalla, M.↗

NASA NTRS1982

Electron pitch angle scattering and the impulsive phase microwave and hard X-ray emission from solar flares

Observations and theoretical considerations have led to a model for impulsive phase flare emission involving the heating and acceleration of thermal electrons in the coronal part of a magnetic loop. The bulk of the heated gas is confined between conduction fronts, but particles with velocities a few times greater than the thermal velocity can escape into the lower part of the loop. It is shown that, when the electron gyrofrequency exceeds the plasma frequency, the escaping electrons are unstable to the generation of electrostatic plasma waves which scatter the particles in pitch angle to a nearly isotropic distribution. It is also shown that this scattering can (1) enhance the microwave emission from the upper part of the loop, and (2) due to the Landau damping of both low and high phase velocity waves, can lead to one or two breaks in the impulsive-phase hard X-ray spectrum.

Holman, G. D.↗

NASA NTRS2006

Electrodynamics in a Very Thin Current Sheet Leading to Magnetic Reconnection

We study the formation of a very thin current sheet (CS) and associated plasma electrodynamics using three-dimensional (3-D) particle-in-cell simulations with ion to electron mass ratio M/m=1836. The CS is driven by imposed anti-parallel magnetic fields. The noteworthy features of the temporal evolution of the CS are the following: (i) Steepening of the magnetic field profile B,(z) in the central part of the CS, (ii) Generation of three-peak current distribution with the largest peak in the CS center as B,(z) steepens, (iii) Generation of converging electric fields forming a potential well in the CS center in which ions are accelerated. (iv) Electron and ion heating in the central part of the CS by current-driven instabilities (CDI). (v) Re-broadening of the CS due to increased kinetic plasma pressure in the CS center. (vi) Generation of electron temperature anisotropy with temperature perpendicular to the magnetic field being larger than the parallel one. (vii) Current disruption by electron trapping in an explosively growing electrostatic instability (EGEI) and electron tearing instability (ETI). (viii)The onset of EGEI coincides with an increase in the electron temperature above the temperature of the initially hot ions as well as the appearance of new shear in the electron drift velocity. (ix) Bifurcation of the central CS by the current disruption. (x) Magnetic reconnection (MR) beginning near the null in B, and spreading outward. (xi) Generation of highly energized electrons reaching relativistic speeds and having isotropic pitch-angle distribution in the region of reconnected magnetic fields. We compare some of these features of the current sheet with results from laboratory and space experiments.

Singh, Nagendra↗

NASA NTRS2012

Plasma Potential and Langmuir Probe Measurements in the Near-Field Plume of the NASA-457Mv2 Hall Thruster

In order to further the design of future high-power Hall thrusters and provide experimental validation for ongoing modeling efforts, plasma potential and Langmuir probe measurements were performed on the 50-kW NASA-457Mv2. An electrostatic probe array comprised of a near-field Faraday probe, single Langmuir probe, and emissive probe was used to interrogate the near-field plume from approximately 0.1 ? 2.0 mean thruster diameters downstream of the thruster exit plane at the following operating conditions: 300 V, 400 V and 500 V at 30 kW and 500 V at 50 kW. Results have shown that the acceleration zone is limited to within 0.4 mean thruster diameters of the exit plane while the high-temperature region is limited to 0.25 mean thruster diameters from the exit plane at all four operating conditions. Maximum plasma potentials in the near-field at 300 and 400 V were approximately 50 V with respect to cathode potential, while maximum electron temperatures varied from 24 ? 32 eV, depending on operating condition. Isothermal lines at all operating conditions were found to strongly resemble the magnetic field topology in the high-temperature regions. This distribution was found to create regions of high temperature and low density near the magnetic poles, indicating strong, thick sheath formation along these surfaces. The data taken from this study are considered valuable for future design as well as modeling validation.

Shastry, Rohit↗

NASA NTRS2012

Plasma Potential and Langmuir Probe Measurements in the Near-field Plume of the NASA-457Mv2 Hall Thruster

In order to further the design of future high-power Hall thrusters and provide experimental validation for ongoing modeling efforts, plasma potential and Langmuir probe measurements were performed on the 50-kW NASA-457Mv2. An electrostatic probe array comprised of a near-field Faraday probe, single Langmuir probe, and emissive probe was used to interrogate the near-field plume from approximately 0.1 - 2.0 mean thruster diameters downstream of the thruster exit plane at the following operating conditions: 300 V, 400 V and 500 V at 30 kW and 500 V at 50 kW. Results have shown that the acceleration zone is limited to within 0.4 mean thruster diameters of the exit plane while the high-temperature region is limited to 0.25 mean thruster diameters from the exit plane at all four operating conditions. Maximum plasma potentials in the near-field at 300 and 400 V were approximately 50 V with respect to cathode potential, while maximum electron temperatures varied from 24 - 32 eV, depending on operating condition. Isothermal lines at all operating conditions were found to strongly resemble the magnetic field topology in the high-temperature regions. This distribution was found to create regions of high temperature and low density near the magnetic poles, indicating strong, thick sheath formation along these surfaces. The data taken from this study are considered valuable for future design as well as modeling validation.

Shastry, Rohit↗

NASA NTRS1972

Observations of Interchange Between Acceleration and Thermalization Processes in Auroral Electrons

The results of high time-resolution measurements of energetic electrons in an auroral break up are presented. Electrons with energies from 500 eV to over 100 keV and pitch angles from 0 to 150 deg were detected with two detectors onboard sounding rocket 18:63 UE. Complete energy spectra were taken every 0.1 seconds. The procedure for cleaning and activating the BeCu dynodes of a small, rugged, high gain electron multiplier is described. A theoretical study of the energy-angular response of a spherical plate electrostatic analyzer is compared to experimental results. An energy spectrum unfolding technique which does not require the assumption of a histogram-type energy spectrum is presented. A method of determining sounding rocket orientation from the output of a single magnetometer is described.

Pongratz, M. B.↗

DOE OSTI2024

Slow Electron Holes in the Earth's Magnetosheath

Here, we present a statistical analysis of electrostatic solitary waves observed aboard Magnetospheric Multiscale spacecraft in the Earth's magnetosheath. Applying single-spacecraft interferometry to several hundred solitary waves collected in about 2-minute interval, we show that almost all of them have the electrostatic potential of positive polarity and propagate quasi-parallel to the local magnetic field with plasma frame velocities of the order of 100 km/s. The solitary waves have typical parallel half-widths from 10 to 100 m that is between 1 and 10 Debye lengths and typical amplitudes of the electrostatic potential from 10 to 200 mV that is between 0.01% and 1% of local electron temperature. The solitary waves are associated with quasi-Maxwellian ion velocity distribution functions, and their plasma frame velocities are comparable with ion thermal speed and well below electron thermal speed. We argue that the solitary waves of positive polarity are slow electron holes and estimate the time scale of their acceleration, which occurs due to interaction with ions, to be of the order of one second. The observation of slow electron holes indicates that their lifetime was shorter than the acceleration time scale. We argue that multi-spacecraft interferometry applied previously to these solitary waves is not applicable because of their too-short spatial scales. The source of the slow electron holes and the role in electron-ion energy exchange remain to be established.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Turbulent electron transport in edge pedestal by electron temperature gradient turbulence

We present a model for turbulent electron thermal transport at the edge pedestal in high (H)-mode plasmas based on electron temperature gradient (ETG) turbulence. A quasi-linear analysis of electrostatic toroidal ETG modes shows that both turbulent electron thermal diffusivity and hyper-resistivity exhibits the Ohkawa scaling in which the radial correlation length of turbulence becomes the order of electron skin depth. Combination of the Ohkawa scales and the plasma current dependence results in a novel confinement scaling inside the pedestal region. It is also shown that ETG turbulence induces a thermoelectric pinch, which may accelerate the density pedestal formation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2005

Genesis Field Recovery

The Genesis mission returned to Earth on September 8, 2004 after a nearly flawless three-year mission to collect solar matter. The intent was to deploy a drogue chute and parafoil high over the Utah desert and to catch the fragile payload capsule in mid-air by helicopter. The capsule would then be opened in a clean-room constructed for that purpose at UTTR, and a nitrogen purge was to be installed before transporting the science canister to JSC. Unfortunately, both chutes failed to deploy, causing the capsule to fall to the desert floor at a speed of nearly 200 MPH. Still, Genesis represents a milestone in the US space program, comprising the first sample return since the Apollo Missions as well as the first return of materials exposed to the space environment outside of low Earth orbit and beyond the Earth s magnetosphere for an extended period. We have no other comparable materials in all of our collections on Earth. The goal of the Genesis Mission was to collect a representative sample of the composition of the solar wind and thus, the solar nebula from which our solar system originated. This was done by allowing the naturally accelerated species to implant shallowly in the surfaces of ultra-pure, ultra-clean collector materials. These collectors included single crystal silicon (FZ and CZ), sapphire, silicon carbide; those materials coated with aluminum, silicon, diamond like carbon, and gold; and isotopically enriched polycrystalline diamond and amorphous carbon. The majority of these materials were distributed on five collector arrays. Three of the materials were housed in an electrostatic concentrator designed to increase the flux of low-mass ions. There was also a two-inch diameter bulk metallic glass collector and a gold foil, polished aluminum, and molybdenum coated platinum foil collector. An excellent review of the Genesis collector materials is offered in reference [1].

McNamara, K. M.↗

DOE OSTI2019

Electron phase-space hole transverse instability at high magnetic field

Analytic treatment is presented of the electrostatic instability of an initially planar electron hole in a plasma of effectively infinite particle magnetization. It is shown that there is an unstable mode consisting of a rigid shift of the hole in the trapping direction. Its low frequency is determined by the real part of the force balance between the Maxwell stress arising from the transverse wavenumber $k$ and the kinematic jetting from the hole’s acceleration. The very low growth rate arises from a delicate balance in the imaginary part of the force between the passing-particle jetting, which is destabilizing, and the resonant response of the trapped particles, which is stabilizing. Nearly universal scalings of the complex frequency and $k$ with hole depth are derived. Particle in cell simulations show that the slow-growing instabilities previously investigated as coupled hole–wave phenomena occur at the predicted frequency, but with growth rates 2 to 4 times greater than the analytic prediction. This higher rate may be caused by a reduced resonant stabilization because of numerical phase-space diffusion in the simulations.

Physics↗