Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Electrostatic Potential”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Optimized utilization of COMB3 reactive potentials in LAMMPS

An investigation to optimize the application of the third-generation charge optimized many-body (COMB3) interatomic potential and associated input parameters was carried out through the study of solid–liquid interactions in classical molecular dynamics simulations. The rates of these molecular interactions are understood through the wetting rates of water nano-droplets on a bare copper (111) surface. Implementing the Langevin thermostat, the influence of simulation time step, the number of atoms in the system, the frequency at which charge equilibration is performed, and the temperature relaxation rate are all examined. The results indicate that time steps of 0.4 fs are possible when using longer relaxation times for the system temperature, which is almost double the typical time step used for reactive potentials. Additionally, the use of the charge equilibration allows for a fewer atomic layers to be used in the Cu slab. In addition, charge equilibrium schemes do not need to be performed every time step to ensure accurate charge transfer. Interestingly, the rate of wetting for the nanodroplets is dominantly dependent on the temperature relaxation time, which is predicted to significantly change the viscosity of the water droplets. This work provides a pathway for optimizing simulations using the COMB3 reactive interatomic potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

Evidence for Arcing on the International Space Station Solar Arrays

The International Space Station (ISS) is powered by a set of 160 V photovoltaic arrays (PVA) in the US sector. Arcing thresholds for the ISS PVAs measured in the laboratory are shown to vary from -210 V to -457 V depending on the ambient plasma density, where low arcing threshold occurs at high plasma densities. Arcing of ISS PVAs on-orbit is unlikely under normal operating conditions. The net potential of a solar cell relative to space depends on the position of the cell within a string, the (vxB)•L contribution to the potential at the location of the cell, and the frame potential of ISS due to solar array charging. Net potentials on a cell will reach the arcing threshold only on rare occasions. However, the situation changes when damaged PVA strings are considered. Open circuit strings can exhibit voltages exceeding -300 V when the strings are shunted. Under these conditions the local potential on the damaged string can easily exceed arcing thresholds at the low end of the -210 V to -457 V range for ISS PVAs. Because arcing to space on the array will remove some fraction of the net negative charge on the ISS, transient variations in the frame potential are expected during the electrostatic discharge events. We report a new class of transient ISS frame potential variations consistent with arcing on open strings using data from the ISS Floating Potential Measurement Unit’s Floating Potential Probe instrument.

Minow, Joseph I.↗
NASA NTRS1990

Pressure and current balance conditions during electron beam injections from spacecraft

Electrostatic charging level of a conducting surface in response to injections of electron beams into space plasma is investigated by means of one-dimensional Vlasov code. Injections of Maxwellian beams into a vacuum shows that the surface can charge up to an electric potential phi sub s greater than W sub b, where W sub b is the average electron beam energy. Since Maxwellian beams have extended trails with electrons having energies greater than W sub b, it is difficult to quantify the charging level in terms of the energies of the injected electrons. In order to quantitatively understand the charging in excess of W sub b, simulations were carried out for water-bag types of beam with velocity distribution functions described by f(V) = A for V sub min approx. less than V approx. less than V sub max and f(V) = O otherwise, where A is a constant making the normalized beam density unity. It is found that V sub max does not directly determine the charging level. The pressure distribution in the electron sheath determines the electric field distribution near the surface. The electric field in turn determines the electrostatic potential of the vehicle. The pressure distribution is determined by the beam parameters such as the average beam velocity and the velocity spread of the beam.

Hwang, K. S.↗
DOE OSTI2026

Shadow molecular dynamics for flexible multipole models

Shadow molecular dynamics provide an efficient and stable atomistic simulation framework for flexible charge models with long-range electrostatic interactions. Shadow molecular dynamics simulations are driven by approximate “shadow” Born–Oppenheimer potentials for which the exact charges and forces are directly accessible without relying on costly (and approximate) iterative solvers. While previous implementations have been limited to atomic monopole charge distributions, we extend this approach to flexible multipole models. We derive detailed expressions for the shadow energy functions, potentials, and force terms, explicitly incorporating monopole–monopole, dipole–monopole, and dipole–dipole interactions. In our formulation, both atomic monopoles and atomic dipoles are treated as extended dynamical variables alongside the propagation of the nuclear degrees of freedom. We demonstrate that introducing the additional dipole degrees of freedom preserves the stability and accuracy previously seen in monopole-only shadow molecular dynamics simulations. In addition, we present a shadow molecular dynamics scheme where the monopole charges are held fixed while the dipoles remain flexible. Our extended shadow dynamics provide a framework for stable, computationally efficient, and versatile molecular dynamics simulations involving long-range interactions between flexible multipoles. This is of particular current interest in combination with machine-learned interatomic potentials, including long-range electrostatic interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1965

Development of electrostatic sensors for scout systems evaluation vehicle, 131r

In the course of a Scout vehicle mission, a static charge may build up on the vehicle and reach sufficiently high values to become potentially dangerous to the vehicle mission. The development of electrostatic sensors for monitoring the potential build-up on a Scout vehicle is discussed in this report. The investigation and studies, which produced the theories tor the electrostatic sensor concepts, are also discussed. The sensors were designed, fabricated and installed on Scout vehicle 131R. Results of the sensor development program are discussed in full; however, at the time this report was completed, the flight experiment had not been accomplished.

Scout Project↗
NASA NTRS2016

Evaluation of Methods for Molecular Dynamics Simulation of Ionic Liquid Electric Double Layers

We investigate how systematically increasing the accuracy of various molecular dynamics modeling techniques influences the structure and capacitance of ionic liquid electric double layers (EDLs). The techniques probed concern long-range electrostatic interactions, electrode charging (constant charge versus constant potential conditions), and electrolyte polarizability. Our simulations are performed on a quasi-two-dimensional, or slab-like, model capacitor, which is composed of a polarizable ionic liquid electrolyte, [EMIM][BF4], interfaced between two graphite electrodes. To ensure an accurate representation of EDL differential capacitance, we derive new fluctuation formulas that resolve the differential capacitance as a function of electrode charge or electrode potential. The magnitude of differential capacitance shows sensitivity to different long-range electrostatic summation techniques, while the shape of differential capacitance is affected by charging technique and the polarizability of the electrolyte. For long-range summation techniques, errors in magnitude can be mitigated by employing two-dimensional or corrected three dimensional electrostatic summations, which lead to electric fields that conform to those of a classical electrostatic parallel plate capacitor. With respect to charging, the changes in shape are a result of ions in the Stern layer (i.e. ions at the electrode surface) having a higher electrostatic affinity to constant potential electrodes than to constant charge electrodes. For electrolyte polarizability, shape changes originate from induced dipoles that soften the interaction of Stern layer ions with the electrode. The softening is traced to ion correlations vertical to the electrode surface that induce dipoles that oppose double layer formation. In general, our analysis indicates an accuracy dependent differential capacitance profile that transitions from the characteristic camel shape with coarser representations to a more diffuse profile with finer representations.

Haskins, Justin B.↗
NASA NTRS2002

The Force Exerted by the Membrane Potential During Protein Import into the Mitochondrial Matrix

The electrostatic force exerted on a targeting sequence by the electrical potential across the inner mitochondrial membrane is calculated and found to vary from 1.4 pN to 2.2 pN (per unit elementary charge) as the radius of the inner membrane pore (assumed aqueous) is varied from 12 to 6.5 Angstroms, its measured range. Since the pore is not very much wider than the distance between water molecules, the full shielding effect of water may not be present; the extreme case of a nonaqueous pore gives a force of 3.1 pN per unit charge, which represents an upper limit. When applied to mitochondrial import experiments on the protein harness, these results imply that a force of 11 plus or minus 4 pN is sufficient to catalyze the unfolding of harness during import. Comparison of these results with unfolding forces measured using atomic force microscopy suggests that the two are not inconsistent.

Shariff, Karim↗
DOE OSTI2023

The emergence of three-dimensional chiral domain walls in polar vortices

Abstract Chirality or handedness of a material can be used as an order parameter to uncover the emergent electronic properties for quantum information science. Conventionally, chirality is found in naturally occurring biomolecules and magnetic materials. Chirality can be engineered in a topological polar vortex ferroelectric/dielectric system via atomic-scale symmetry-breaking operations. We use four-dimensional scanning transmission electron microscopy (4D-STEM) to map out the topology-driven three-dimensional domain walls, where the handedness of two neighbor topological domains change or remain the same. The nature of the domain walls is governed by the interplay of the local perpendicular (lateral) and parallel (axial) polarization with respect to the tubular vortex structures. Unique symmetry-breaking operations and the finite nature of domain walls result in a triple point formation at the junction of chiral and achiral domain walls. The unconventional nature of the domain walls with triple point pairs may result in unique electrostatic and magnetic properties potentially useful for quantum sensing applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Tokamak ITG-KBM transition benchmarking with the mixed variables/pullback transformation electromagnetic gyrokinetic scheme

Electromagnetic gyrokinetic simulation of high temperature plasma is required to predict confinement in magnetic fusion devices and has posed challenges for existing codes. In this paper, we demonstrate successful global gyrokinetic simulation of the ion temperature gradient-driven mode-kinetic ballooning mode transition in a toroidal fusion plasma test case using the mixed variables/pullback transformation (MV/PT) scheme with the particle-in-cell codes XGC and ORB5, and compare to results from a conventional continuum code from the literature. Furthermore, the MV/PT scheme combines explicit time integration with mitigation of the well-known electromagnetic gyrokinetic “cancelation problem.” We calculate eigenmodes in the electrostatic and parallel vector potentials, and find good agreement in growth rate, real frequency, and the normalized plasma pressure of mode transition.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Partial charge transfer and absence of induced magnetization in EuS(111)/Bi 2 Se 3 heterostructures

We report that heterostructures made from topological and magnetic insulators promise to form excellent platforms for new electronic and spintronic functionalities mediated by interfacial effects. We report the results of a first-principles density functional theory study of the geometric, electronic structure, and magnetic properties of the EuS( 111 )/Bi 2 Se 3 interface, including van der Waals and relativistic spin-orbit effects. In contrast to previous theoretical studies, we find no appreciable magnetic anisotropy in such a heterostructure. We also do not see additional induced magnetization at the interface or the magnetic proximity effect on the topological states. This is due to the localized nature of Eu moments and because of a partial charge transfer of ~ 0.5 electron from Eu to Se. The formation of the surface dipole shifts the Dirac cone about 0.4 eV below the chemical potential, and the associated electrostatic screening moves the topological state from the first to the second quintuple layer of Bi 2 Se 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Surface Functionalized Barium Titanate Nanoparticles: A Combined Experimental and Computational Study

Barium titanate (BTO) nanoparticles show great potential for use in electrostatic capacitors with high energy density. This includes both polymer composite and sintered capacitors. However, questions about the nanoparticles' size distribution, amount of agglomeration, and surface ligand effect on performance properties remain. Reducing particle agglomeration is a crucial step to understanding the properties of nanoscale particles, as agglomeration has significant effects on the composite dielectric constant. BTO surface functionalization using phosphonic acids is known reduce BTO nanoparticle agglomeration. We explore solution synthesized 10 nm BTO particles with tert-butylphosphonic acid ligands. Recent methods to quantifying agglomeration using an epoxy matrix before imaging shows that tert-butylphosphonic acid ligands reduce BTO agglomeration by 33%. Thermometric, spectroscopic, and computational methods provide confirmation of ligand binding and provide evidence of multiple ligand binding modes on the BTO particle surface.

36 MATERIALS SCIENCE↗
NASA NTRS1977

Atomic electron energies including relativistic effects and quantum electrodynamic corrections

Atomic electron energies have been calculated relativistically. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first order correction to the local approximation was thus included. Quantum-electrodynamic corrections were made. For all orbitals in all atoms with 2 less than or equal to Z less than or equal to 106, the following quantities are listed: total energies, electron kinetic energies, electron-nucleus potential energies, electron-electron potential energies consisting of electrostatic and Breit interaction (magnetic and retardation) terms, and vacuum polarization energies. These results will serve for detailed comparison of calculations based on other approaches. The magnitude of quantum electrodynamic corrections is exhibited quantitatively for each state.

Aoyagi, M.↗
NASA NTRS1976

Neutral-atom electron binding energies from relaxed-orbital relativistic Hartree-Fock-Slater calculations for Z between 2 and 106

Electron binding energies in neutral atoms have been calculated relativistically, with the requirement of complete relaxation. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first-order correction to the local approximation was thus included. Quantum-electrodynamic corrections were made. For all elements with atomic numbers ranging from 2 to 106, the following quantities are listed: total energies, electron kinetic energies, electron-nucleus potential energies, electron-electron potential energies consisting of electrostatic and Breit interaction (magnetic and retardation) terms, and vacuum polarization energies. Binding energies including relaxation are listed for all electrons in all atoms over the indicated range of atomic numbers. A self-energy correction is included for the 1s, 2s, and 2p(1/2) levels. Results for selected atoms are compared with energies calculated by other methods and with experimental values.

Huang, K.-N.↗
NASA NTRS1981

Charging characteristics of silica fabrics

The charge dissipation mechanism of silica fabrics and silica fabric/Aluminum composites was studied by means of various sample configurations tested under monoenergetic electron beams at energies between 5 and 20 keV. Grounding of the aluminum rear face of the composite is necessary in order to ensure a good electrostatic performance. The surface potentials are dependent on the flux rate in the range 10 pA -cm(2-) to 3 nA cm(-2); they are the highest at the lowest flux rate. Strong discharges have been evidenced at 20 keV but do not occur under 15 keV electrons. A substantial decrease in the surface potential of the sample is observed every time that an irradiation by low energy electrons ( 2 to 4 keV) is performed simultaneously with the irradiation by medium-energy electrons (10 to 20 keV). Silica fabrics and composites are very sensitive of contamination or contamination-plus-irradiation effects.

Levy, L.↗
NASA NTRS1985

Automatic charge control system for satellites

The SCATHA and the ATS-5 and 6 spacecraft provided insights to the problem of spacecraft charging at geosychronous altitudes. Reduction of the levels of both absolute and differential charging was indicated, by the emission of low energy neutral plasma. It is appropriate to complete the transition from experimental results to the development of a system that will sense the state-of-charge of a spacecraft, and, when a predetermined threshold is reached, will respond automatically to reduce it. A development program was initiated utilizing sensors comparable to the proton electrostatic analyzer, the surface potential monitor, and the transient pulse monitor that flew in SCATHA, and combine these outputs through a microprocessor controller to operate a rapid-start, low energy plasma source.

Shuman, B. M.↗
NASA NTRS1988

Approximations For Predicting Electrostatic Discharges

Report provides approximate equations for capacitances and ratios of maximum electrostatic field strengths to potentials of variously shaped electrodes in vicinity of ground planes. Maximum-field-strength/potential ratio of given electrode used in conjunction with measured or estimated potential to determine whether discharge is likely. Capacitance and potential give measure of maximum energy release and maximum damage done by discharge.

Edmonds, Larry D.↗