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NASA NTRS1974

A constructive model potential method for atomic interactions

A model potential method is presented that can be applied to many electron single centre and two centre systems. The development leads to a Hamiltonian with terms arising from core polarization that depend parametrically upon the positions of the valence electrons. Some of the terms have been introduced empirically in previous studies. Their significance is clarified by an analysis of a similar model in classical electrostatics. The explicit forms of the expectation values of operators at large separations of two atoms given by the model potential method are shown to be equivalent to the exact forms when the assumption is made that the energy level differences of one atom are negligible compared to those of the other.

Bottcher, C.↗

DOE OSTI2019

Two distinct anionic phospholipid-dependent events involved in SecA-mediated protein translocation

Protein translocation across the bacterial cytoplasmic membrane is an essential process catalyzed by the Sec translocase, which in its minimal form consists of the protein-conducting channel SecYEG, and the motor ATPase SecA. SecA binds via its positively charged N-terminus to membranes containing anionic phospholipids, leading to a lipid-bound intermediate. This interaction induces a conformational change in SecA, resulting in a high-affinity association with SecYEG, which begins protein translocation. In this work, we examined the effect of anionic lipids on the SecA-SecYEG interaction in more detail, and discovered a second, however unknown, anionic lipid-dependent event that stimulates protein translocation. Based on molecular dynamics simulations we identified an anionic lipid-enriched region in vicinity of the lateral gate of SecY. Here, the anionic lipid headgroup accesses the lateral gate, thereby stabilizing the pre-open state of the channel. The simulations suggest flip-flop movement of phospholipid along the lateral gate. Electrostatic contribution of the anionic phospholipids at the lateral gate may directly stabilize positively charged residues of the signal sequence of an incoming preprotein. Such a mechanism allows for the correct positioning of the entrant peptide, thereby providing a long-sought explanation for the role of anionic lipids in signal sequence folding during protein translocation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Density functionals combined with van der Waals corrections for graphene adsorbed on layered materials

Standard density functionals like Perdew-Burke-Ernzerhof (PBE) or Strongly Constrained and Appropriately Normed (SCAN) need a correction to account for long-range van der Waals (vdW) interaction. The damped Zaremba-Kohn model (dZK) starts from a formula for the vdW interaction of a distant atom with a solid surface, both with known dielectric properties, damps this formula at short range, and then treats an adsorbed molecule or atomic layer as a collection of renormalized atoms. Here, we extend this model to graphene adsorbed on semiconducting layered materials [bulk graphite and hBN, and multilayer transition metal dichalcogenides (TMD)] by including the C 4 asymptotic term and multiple electrostatic image effects due to the two surfaces of the substrate slabs in the vdW calculations. The resulting SCAN-vdW-dZK and PBE-vdW-dZK give approximately the same results for the systems considered here, in agreement with available reference values. The predicted binding energies are roughly 25% lower than those from SCAN+rVV10 (revised Vydrov and Van Voorhis 2010), and ~15% lower than those from PBE+rVV10. Since SCAN+rVV10 usually overbinds, the predicted binding energies by SCAN-vdW-dZK and PBE-vdW-dZK are expected to be closer to the true values. The predicted equilibrium binding distances from SCAN-vdW-dZK and PBE-vdW-dZK are slightly larger (~ 0.1 Å) than those from SCAN+rVV10, and close to those from SCAN. The binding energy depends upon the number of substrate layers more strongly in vdW-dZK than in rVV10. The C 4 -term contributions can be 40% of the total vdW interactions, and the C 5 term contributes about 10%. The effects of images and the back surfaces of slabs can contribute about 4–10%. The vdW interaction energy power laws from the vdW-dZK model for graphene adsorbed on multilayer MoS 2 show slowly varying decay to the pairwise exponent –4 with increasing separation $\textit{D}$, very similar to those obtained from the random-phase approximation and renormalization group approaches by Ambrosetti et al. Both the PBE-vdW-dZK and SCAN-vdW-dZK give a greater increase in interlayer binding energy when the TMD substrate changes from monolayer to four-layer for the graphene/TMD adsorption systems. This is consistent with the relevant electron-energy-loss spectroscopy experimental results showing increased dielectric response from the substrate with increasing substrate layer number.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Electrical control of 2D magnetism in bilayer CrI 3

Controlling magnetism via electric fields addresses fundamental questions of magnetic phenomena and phase transitions, and enables the development of electrically coupled spintronic devices, such as voltage-controlled magnetic memories with low operation energy. Previous studies on dilute magnetic semiconductors such as (Ga,Mn)As and (In,Mn)Sb have demonstrated large modulations of the Curie temperatures and coercive fields by altering the magnetic anisotropy and exchange interaction. Owing to their unique magnetic properties, the recently reported two-dimensional magnets provide a new system for studying these features. For instance, a bilayer of chromium triiodide (CrI 3 ) behaves as a layered antiferromagnet with a magnetic field-driven metamagnetic transition. Here, we demonstrate electrostatic gate control of magnetism in CrI 3 bilayers, probed by magneto-optical Kerr effect (MOKE) microscopy. At fixed magnetic fields near the metamagnetic transition, we realize voltage-controlled switching between antiferromagnetic and ferromagnetic states. At zero magnetic field, we demonstrate a time-reversal pair of layered antiferromagnetic states that exhibit spin-layer locking, leading to a linear dependence of their MOKE signals on gate voltage with opposite slopes. Here, our results allow for the exploration of new magnetoelectric phenomena and van der Waals spintronics based on 2D materials.

36 MATERIALS SCIENCE↗

NASA NTRS1975

The Pioneer 10 plasma analyzer results at Jupiter

Results are reported for the Pioneer 10 plasma-analyzer experiment at Jupiter. The analyzer system consisted of dual 90-deg quadrispherical electrostatic analyzers, multiple charged-particle detectors, and attendant electronics; it was capable of determining the incident plasma-distribution parameters over the energy range from 100 to 18,000 eV for protons and from approximately 1 to 500 eV for electrons. Data are presented on the interaction between the solar wind and the Jovian magnetosphere, the interplanetary ion flux, observations of the magnetosheath plasma, and traversals of the bow shock and magnetopause. Values are estimated for the proton isotropic temperature, number density, and bulk velocity within the magnetosheath flow field as well as for the beta parameter, ion number density, and magnetic-energy density of the magnetospheric plasma. It is argued that Jupiter has a reasonably thick magnetosphere somewhat similar to earth's except for the vastly different scale sizes involved.

Wolfe, J. H.↗

NASA NTRS2012

Implications of Adhesion Studies for Dust Mitigation on Thermal Control Surfaces

Experiments measuring the adhesion forces under ultrahigh vacuum conditions (10 (exp -10) torr) between a synthetic volcanic glass and commonly used space exploration materials have recently been described. The glass has a chemistry and surface structure typical of the lunar regolith. It was found that Van der Waals forces between the glass and common spacecraft materials was negligible. Charge transfer between the materials was induced by mechanically striking the spacecraft material pin against the glass plate. No measurable adhesion occurred when striking the highly conducting materials, however, on striking insulating dielectric materials the adhesion increased dramatically. This indicates that electrostatic forces dominate over Van der Waals forces under these conditions. The presence of small amounts of surface contaminants was found to lower adhesive forces by at least two orders of magnitude, and perhaps more. Both particle and space exploration material surfaces will be cleaned by the interaction with the solar wind and other energetic processes and stay clean because of the extremely high vacuum (10 (exp -12) torr) so the atomically clean adhesion values are probably the relevant ones for the lunar surface environment. These results are used to interpret the results of dust mitigation technology experiments utilizing textured surfaces, work function matching surfaces and brushing. They have also been used to reinterpret the results of the Apollo 14 Thermal Degradation Samples experiment.

Gaier, James R.↗

DOE OSTI2020

Light-Dependent Impedance Spectra and Transient Photoconductivity in a Ruddlesden–Popper 2D Lead–Halide Perovskite Revealed by Electrical Scanned Probe Microscopy and Accompanying Theory

Electric force microscopy was used to record the light-dependent impedance spectrum and the probe transient photoconductivity of a film of butylammonium lead iodide, BA 2 PbI 4 , a 2D Ruddlesden–Popper perovskite semiconductor. The impedance spectrum of BA 2 PbI 4 showed modest changes as the illumination intensity was varied up to 1400 mW cm –2 , in contrast with the comparatively dramatic changes seen for 3D lead–halide perovskites under similar conditions. BA 2 PbI 4 ’s light-induced conductivity had a rise time and decay time of ~100 μs, 10 4 slower than expected from direct electron–hole recombination yet 10 5 faster than the conductivity-recovery times recently observed in 3D lead–halide perovskites and attributed to the relaxation of photogenerated vacancies. What sample properties are probed by electric force microscope measurements remains an open question. A Lagrangian-mechanics treatment of the electric force microscope experiment was recently introduced by Dwyer, Harrell, and Marohn which enabled the calculation of steady-state electric force microscope signals in terms of a complex sample impedance. Here this impedance treatment of the tip–sample interaction is extended, through the introduction of a time-dependent transfer function, to include time-resolved electrical scanned probe measurements. Here, it is shown that the signal in a phase-kick electric force microscope experiment, and therefore also the signal in a time-resolved electrostatic force microscope experiment, can be written explicitly in terms of the sample’s time-dependent resistance (i.e., conductivity).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

The effect of wave-particle interactions on the polar winds O(+)

The escape of the polar wind plasma is an important element in the ionosphere-magnetosphere coupling. Both theory and observations indicate that the wave-particle interactions (WPI) play a significant role in the dynamics of ion outflow along open geomagnetic field lines. A Monte Carlo simulation was developed in order to include the effect of the WPI in addition to the factors that are traditionally included in the 'classical' polar wind (i.e. gravity, electrostatic field, and divergence of geomagnetic field lines). The ion distribution function (f(sub j)), as well as the profiles of its moments (density, drift velocity, temperature, etc.) were found for different levels of WPI, that is, for different values of the normalized diffusion rate in the velocity space (D(tilde) (sub j perpendicular). Although the model included O(=), H(+) and eletrons, we presented only the results related to the O(+) ion. We found that (1) both the density and drift velocity of O(+) increased with the WPI strength, and consequently, the O(+) escape flux was enhanced by a factor of up to 10(exp 5), (2) The O(+) ions could be energized up to a few electron volts; (3) for moderate and high levels of WPI D(tilde) (sub perpendicular) (O(+) greater than (tilde) 1, the distribution function f(O(+)) displayed very pronounced conic features at altitudes around 3 R(sub e). Finally, the interplay between the downward body force, the upward mirror force, and the perpendicular heating resulted in the formation of the 'pressure cooker' effect. This phenomena explained some interesting features of our solution, such as, the peak in the O(=) temperature, and the formation of 'ears' and conics for f(O(+)) around 2.5 R(sub e).

Barakat, A. R.↗

NASA NTRS2001

Observations on ion track structure in semiconductors : a phenomenological study

An ion track structure model at the nanometer scale is presented. The model is based on electrostatic principles and is supported by observed experimental results conducted on power MOSFETs. The model predicts the existence of a transient induced electric field following the passage of an energetic heavy ion. There are two segments to the field (a radial and an axial component). It is the interaction of this transient electric field with the local environment that can trigger a catastrophic failure.

SEGR↗

DOE OSTI2021

Charging and ion ejection dynamics of large helium nanodroplets exposed to intense femtosecond soft xray pulses

Ion ejection from charged helium nanodroplets exposed to intense femtosecond soft X-ray pulses is studied by single-pulse ion time-of-flight (TOF) spectroscopy in coincidence with small-angle X-ray scattering. Scattering images encode the droplet size and absolute photon flux incident on each droplet, while ion TOF spectra are used to determine the maximum ion kinetic energy, Ekin, of He+ j fragments (j = 1-4). Measurements span HeN droplet sizes between N similar to 10(7) and similar to 10(10) (radii R-0 = 78-578 nm), and droplet charges between similar to 9x10(-5) and similar to 3x10(-3) e/atom. Conditions encompass a wide range of ionization and expansion regimes, from departure of all photoelectrons from the droplet, leading to pure Coulomb explosion, to substantial electron trapping by the electrostatic potential of the charged droplet, indicating the onset of hydrodynamic expansion. The unique combination of absolute Xray intensities, droplet sizes, and ion Ekin on an event-by-event basis reveals a detailed picture of the correlations between the ionization conditions and the ejection dynamics of the ionic fragments. The maximum E-kin of He+ is found to be governed by Coulomb repulsion from unscreened cations across all expansion regimes. The impact of ion-atom interactions resulting from the relatively low charge densities is increasingly relevant with less electron trapping. The findings are consistent with the emergence of a charged spherical shell around a quasineutral plasma core as the degree of ionization increases. The results demonstrate a complex relationship between measured ion E-kin and droplet ionization conditions that can only be disentangled through the use of coincident single-pulse TOF and scattering data.

Helium↗

NASA NTRS1980

Electrostatic protection of the solar power satellite and rectenna. Part 2: Lightning protection of the rectenna

Computer simulations and laboratory tests were used to evaluate the hazard posed by lightning flashes to ground on the Solar Power Satellite rectenna and to make recommendations on a lightning protection system for the rectenna. The distribution of lightning over the lower 48 of the continental United States was determined, as were the interactions of lightning with the rectenna and the modes in which those interactions could damage the rectenna. Lightning protection was both required and feasible. Several systems of lightning protection were considered and evaluated. These included two systems that employed lightning rods of different lengths and placed on top of the rectenna's billboards and a third, distribution companies; it consists of short lightning rods all along the length of each billboard that are connected by a horizontal wire above the billboard. The distributed lightning protection system afforded greater protection than the other systems considered and was easier to integrate into the rectenna's structural design.

Source record↗

NASA NTRS1997

Interaction of Burning Metal Particles

Multiple particle/droplet flames are ubiquitous in practical combustion systems, and thus the flame interaction processes are of great practical importance. This explains the strong current interest in interactive combustion phenomena. This research is aimed at the investigation of combustion parameters of microgravity model aerosols: relatively large uniform metal particles aerosolized in microgravity environment. An experiment consisting of creation and ignition of a metal multiparticle system in microgravity and high-speed video-recording of the combustion events will produce visual records of the development of individual particle flames, their interactions and the particle motion they induce simultaneously with the observation of the entire aerosol combustion process. Frame by frame analysis of the video-images taken using a high-speed movie camera will allow one to determine particle brightness temperatures and the decrease in particle diameter during combustion. Analysis of the experimental results and comparison with the results of single metal particle combustion experiments, conducted under similar microgravity conditions in the framework of a parallel program, will establish the relationship between single and multiple particle burning rates and combustion temperatures, concentrations at which the flame substructure forms rather than individual particle flames, efficiency of radiative heat transfer in metal aerosol combustion, what is the role of electrostatic forces in structuring the flame and the effect of that structure on the flame propagation rate. Although some details of fine particle aerosol clouds, such as the kinetics limited burning rate, radiative heat transfer in a system with a high specific surface, particle induced turbulence, etc., will probably not be very well simulated in the planned experiments, they are relatively well understood and can be accounted for using an adequate individual particle combustion model. On the other hand, the unknown particle interaction phenomena to be studied in this research program are generic and can be readily projected onto a cloud combustion model which would also incorporate a correction for particle size.

Dreizin, Edward L.↗

DOE OSTI2021

Chasing Fast Dynamos in the Plasma Lab

Self-generating magnetic field research is performed through the operation of the newly built Madison Plasma Dynamo Experiment (MPDX). MPDX is designed to explore a hitherto unexplored part of parameter space where dynamos operate in nature. Dynamos are systems which continuously transform kinetic energy from plasma flow into magnetic energy. Before this project, MPDX had demonstrated the ability to create steady-state, unmagnetized high conductivity, low viscosity plasmas in the lab and shown that sheared flows can be driven from the plasma boundary using an electrostatic stirring technique; the resulting Reynolds numbers and Alfvén Mach numbers easily match those required for our dynamo scenarios. The research activities included: (1) systematic undertaking of a set of plasma hydrodynamics experiments, exploring several different flow geometries, measuring plasma viscosity, how toroidal and poloidal flows self-consistently interact, observing the transition to turbulence and experimentally understanding the boundary conditions (on flow and magnetic field) that make this system unique, (2) searching for slow, laminar dynamos, and (3) searching for fast, turbulent dynamos. Discovering the conditions under which dynamos self-generate magnetic fields and then understanding how this field changes plasma dynamics is one of the most compelling questions in all of plasma astrophysics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1997

Lunar and Planetary Science XXVIII

The present conference discusses such topics as density crossovers in lunar picrites, the geology of the Cassini impact basin, Mars, nanobacteria in carbonates, the properties of shocked aerogels, a chemical model of Comet Halley, lunar mascons, the impact evolution of icy regoliths, the geology of the Venera 8 landing site, the photogeologic mapping of northern Venus, HST observations of Mars, observational constraints on the rotational dynamics of Mars, and primordial magnetic field measurements from the moon. Also discussed are models of the S2 fluorescence spectra of comets, Martian crater ejecta, the heights of Venusian steep-sided domes, cloud-climate interactions on Venus, the Humorum basin geology from Clementine data, an early Amazonian lake in the Gale crater of Mars, nebular fractionations and Mn-Cr systematics, the Rock Chipper planetary surface sample collection, Mariner 10 stereo images of Mercury, remote and local stresses and Calderas on Mars, the electrostatic charging of saltating particles, SO2 detected on Callisto, the Mars Explorer Planetary Data System, an assessment of explosive venting on Europa, the sequential faulting history of the Mars Valles Marineris, a search for Martian sediments, the composition and internal structure of Europa, long-term and 'diurnal' tidal stresses on Europa, and episodic greenhouse climates on Mars.

Source record↗

NASA NTRS2014

Quantified Energy Dissipation Rates in the Terrestrial Bow Shock: Waves and Dissipation - 2

We present the first quantified measure of the energy dissipation rates, due to wave-particle interactions, in the transition region of the Earth's collision-less bow shock using data from the Time History of Events and Macro-Scale Interactions during Sub-Storms spacecraft. Our results show that wave-particle interactions can regulate the global structure and dominate the energy dissipation of collision-less shocks. In every bow shock crossing examined, we observed both low-frequency (less than 10 hertz) and high-frequency (approximately or greater than10 hertz) electromagnetic waves throughout the entire transition region and into the magnetosheath. The low-frequency waves were consistent with magnetosonic-whistler waves. The high-frequency waves were combinations of ion-acoustic waves, electron cyclotron drift instability driven waves, electrostatic solitary waves, and whistler mode waves. The high-frequency waves had the following: (1) peak amplitudes exceeding delta B approximately equal to 10 nanoteslas and delta E approximately equal to 300 millivolts per meter, though more typical values were delta B approximately equal to 0.1-1.0 nanoteslas and delta E approximately equal to 10-50 millivolts per meter (2) Poynting fluxes in excess of 2000 microWm(sup −2) (micro-waves per square meter) (typical values were approximately 1-10 microWm(sup −2) (micro-waves per square meter); (3) resistivities greater than 9000 omega meters; and (4) associated energy dissipation rates greater than 10 microWm(sup −3) (micro-waves per cubic meter). The dissipation rates due to wave-particle interactions exceeded rates necessary to explain the increase in entropy across the shock ramps for approximately 90 percent of the wave burst durations. For approximately 22 percent of these times, the wave-particle interactions needed to only be less than or equal to 0.1 percent efficient to balance the nonlinear wave steepening that produced the shock waves. These results show that wave-particle interactions have the capacity to regulate the global structure and dominate the energy dissipation of collision-less shocks.

Terrestrial bow 2↗

DOE OSTI2025

Versatile system for ion energy measurements generated by pulsed laser ionization: Insights into electron-ion dynamics

Ion energy distributions generated by pulsed laser interactions with materials are essential for applications ranging from materials science to oncology. Ion energy characterization is particularly important for an emerging mass spectrometry technique called virtual-slit cycloidal mass spectrometry (VS-CMS). The ion energy distribution influences the design and performance of VS-CMS instruments, as well as the efficacy of laser-driven ionization methods in various fields. Several established techniques, including the retarding potential method, time-of-flight (TOF) analysis, and electrostatic energy analyzers, have been employed to measure ion energy distributions. The wide range of ion energies reported highlights the strong dependence of ion energy on laser parameters, target materials, and experimental conditions, as well as the necessity of making independent measurements of the ion energy distribution for specific laser systems and materials. This paper presents the design and characterization of a simple TOF-based apparatus for measuring ion energy distributions from pulsed laser ionization without external fields. This approach minimizes perturbation of electron-ion dynamics and enables simultaneous energy measurements at multiple spatial positions. Here, the apparatus was tested using a nanosecond pulsed Nd:YAG laser operating at 1064 nm, 532 nm, and 266 nm on solid copper sheets at various laser fluences. Simultaneous measurements at different distances provide new insights into ion-electron interactions post-ionization and demonstrate the influence of laser wavelength and fluence on ion energy distributions.

Ion energy↗

DOE OSTI2018

Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule

Here in this work, we have developed an anisotropic polarizable model for the AMOEBA force field that is derived from electrostatic fitting on a gas phase water molecule as the primary approach to improve the many-body polarization model. We validate our approach using small to large water cluster benchmark data sets and ambient liquid water properties and through comparisons to a variational energy decomposition analysis breakdown of molecular interactions for water and water–ion trimer systems. We find that the accounting of anisotropy polarization for a single water molecule demonstrably improves the description of the many-body polarization energy in all cases. This study provides a proof of principle for extending our protocol for developing a general purpose anisotropic polarizable force field for other biological and material functional groups to better describe complex and asymmetric environments for which accurate polarization models are most needed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Multidisciplinary studies with mutated HIV-1 capsid proteins reveal structural mechanisms of lattice stabilization

Abstract HIV-1 capsid (CA) stability is important for viral replication. E45A and P38A mutations enhance and reduce core stability, thus impairing infectivity. Second-site mutations R132T and T216I rescue infectivity. Capsid lattice stability was studied by solving seven crystal structures (in native background), including P38A, P38A/T216I, E45A, E45A/R132T CA, using molecular dynamics simulations of lattices, cryo-electron microscopy of assemblies, time-resolved imaging of uncoating, biophysical and biochemical characterization of assembly and stability. We report pronounced and subtle, short- and long-range rearrangements: (1) A38 destabilized hexamers by loosening interactions between flanking CA protomers in P38A but not P38A/T216I structures. (2) Two E45A structures showed unexpected stabilizing CA NTD -CA NTD inter-hexamer interactions, variable R18-ring pore sizes, and flipped N-terminal β-hairpin. (3) Altered conformations of E45A a α9-helices compared to WT, E45A/R132T, WT PF74 , WT Nup153 , and WT CPSF6 decreased PF74, CPSF6, and Nup153 binding, and was reversed in E45A/R132T. (4) An environmentally sensitive electrostatic repulsion between E45 and D51 affected lattice stability, flexibility, ion and water permeabilities, electrostatics, and recognition of host factors.

60 APPLIED LIFE SCIENCES↗