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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.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Thermodynamics of electrolyte solutions near charged surfaces: Constant surface charge vs constant surface potential

Electric double layers are ubiquitous in science and engineering and are of current interest, owing to their applications in the stabilization of colloidal suspensions and as supercapacitors. While the structure and properties of electric double layers in electrolyte solutions near a charged surface are well characterized, there are subtleties in calculating thermodynamic properties from the free energy of a system with charged surfaces. These subtleties arise from the difference in the free energy between systems with constant surface charge and constant surface potential. In this work, we present a systematic, pedagogical framework to properly account for the different specifications on charged bodies in electrolyte solutions. Our approach is fully variational—that is, all free energies, boundary conditions, relevant electrostatic equations, and thermodynamic quantities are systematically derived using variational principles of thermodynamics. We illustrate our approach by considering a simple electrolyte solution between two charged surfaces using the Poisson–Boltzmann theory. Our results highlight the importance of using the proper thermodynamic potential and provide a general framework for calculating thermodynamic properties of electrolyte solutions near charged surfaces. Specifically, we present the calculation of the pressure and the surface tension between two charged surfaces for different boundary conditions, including mixed boundary conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Insights into solvent and surface charge effects on Volmer step kinetics on Pt (111)

Abstract The mechanism of pH-dependent hydrogen oxidation and evolution kinetics is still a matter of significant debate. To make progress, we study the Volmer step kinetics on platinum (111) using classical molecular dynamics simulations with an embedded Anderson-Newns Hamiltonian for the redox process and constant potential electrodes. We investigate how negative electrode electrostatic potential affects Volmer step kinetics. We find that the redox solvent reorganization energy is insensitive to changes in interfacial field strength. The negatively charged surface attracts adsorbed H as well as H + , increasing hydrogen binding energy, but also trapping H + in the double layer. While more negative electrostatic potential in the double layer accelerates the oxidation charge transfer, it becomes difficult for the proton to move to the bulk. Conversely, reduction becomes more difficult because the transition state occurs farther from equilibrium solvation polarization. Our results help to clarify how the charged surface plays a role in hydrogen electrocatalysis kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

iSat Surface Charging and Thruster Plume Interactions Analysis

Characterizing the electromagnetic interaction of a satellite in low Earth, high inclination orbit with the space plasma environment and identifying viable charging mitigation strategies is a critical mission design task. High inclination orbits expose the vehicle to auroral charging environments that can potentially charge surfaces to kilovolt potentials and electric thruster propulsion systems will interact with the ambient plasma environment throughout the orbit. NASA is designing the Iodine Satellite (iSAT) cubesat mission to demonstrate operations of an iodine electric thruster system. The spacecraft will be deployed as a secondary payload from a launch vehicle which has not yet been identified so the program must plan for the worst case environments over a range of orbital inclinations. We will first present results from a NASA and Air Force Charging Analyzer Program (Nascap) -2k surface charging calculation used to evaluate the effects of auroral charging on the spacecraft and to provide the charging levels at other locations in orbit for a thruster plume interaction analysis for the iSAT mission. We will then discuss results from the thruster interactions analysis using the Electric Propulsion Interactions Code (EPIC) with inputs from Nascap-2k. The results of these analyses are being used by the iSAT program to better understand how their spacecraft will interact with the space plasma environment in the range of environments that could be encountered when the final mission orbit is selected.

Parker, L. Neergaard↗
DOE OSTI2021

Effects of nanoconfinement and surface charge on iron adsorption on mesoporous silica

Here, we present a combined molecular dynamics (MD) simulation and X-ray absorption fine structure (XAFS) spectroscopic investigation of aqueous iron adsorption on nanoconfined amorphous silica surfaces. The simulation models examine the effects of pore size, pH (surface charge), iron valency, and counter-ion (chloride or hydroxide). The simulation methods were validated by comparing the coordination environment of adsorbed iron with coordination numbers and bond lengths derived from XAFS. In the MD models, nanoconfinement effects on local iron coordination were investigated by comparing results for unconfined silica surfaces and in confined domains within 2 nm, 4 nm, and 8 nm pores. Experimentally, coordination environments of iron adsorbed onto mesoporous silica with 4 nm and 8 nm pores at pH 7.5 were investigated. The effect of pH in the MD models was included by simulating Fe(II) adsorption onto negatively charged SiO 2 surfaces and Fe(III) adsorption on neutral surfaces. The simulation results show that iron adsorption depends significantly on silica surface charge, as expected based on electrostatic interactions. Adsorption on a negatively charged surface is an order of magnitude greater than on the neutral surface, and simulated surface coverages are consistent with experimental results. Pore size effects from the MD simulations were most notable in the adsorption of Fe(II) at deprotonated surface sites (SiO - ), but adsorption trends varied with concentration and aqueous Fe speciation. The coordination environment of adsorbed iron varied significantly with the type of anion. Considerable ion pairing with hydroxide anions led to the formation of oligomeric surface complexes and aqueous species, resulting in larger iron hydroxide clusters at higher surface loadings.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2019

Initial Results from the GEM Challenge on the Spacecraft Surface Charging Environment

Spacecraft surface charging during geomagnetically disturbed times is one of the most important causes of satellite anomalies. Predicting the surface charging environment is one prevalent task of the geospace environment models. Therefore, the Geospace Environment Modeling (GEM) Focus Group "Inner Magnetosphere Crossenergy/Population Interactions" initiated a communitywide challenge study to assess the capability of several inner magnetosphere ring current models in determining surface charging environment for the Van Allen Probes orbits during the 17 March 2013 storm event. The integrated electron flux between 10 and 50 keV is used as the metrics. Various skill scores are applied to quantitatively measure the modeling performance against observations. Results indicate that no model consistently perform the best in all of the skill scores or for both satellites. We find that from these simulations the ring current model with observational flux boundary condition and Weimer electric potential driver generally reproduces the most realistic flux level around the spacecraft. A simple and weaker VollandStern electric field is not capable of effectively transporting the same plasma at the boundary toward the Earth. On the other hand, if the ring current model solves the electric field selfconsistently and obtains similar strength and pattern in the equatorial plane as the Weimer model, the boundary condition plays another crucial role in determining the electron flux level in the inner region. When the boundary flux spectra based on magnetohydrodynamics (MHD) model/empirical model deviate from the shape or magnitude of the observed distribution function, the simulation produces poor skill scores along Van Allen Probes orbits.

Yu, Yiqun↗
DOE OSTI2022

Improved Boundary Conditions for Coupled Geospace Models: An Application in Modeling Spacecraft Surface Charging Environment

Abstract Spacecraft surface charging in the inner magnetosphere often occurs in the pre‐midnight to the dawn sector when electron fluxes of tens of keV increase. Inner magnetosphere ring current models can be used to simulate/predict the spacecraft surface charging environment, with their outer boundary conditions specified either based on observations or provided by other models, such as MHD models. In the latter approach, using MHD quantities, the flux spectrum at the outer boundary is commonly assumed to follow a Kappa or Maxwellian distribution function. Such a method however often departs greatly from the realistic spectrum at E < tens of keV, a crucial energy range in the surface charging anomaly. In order to achieve a better representation of the surface charging environment, we propose to combine the MHD‐parameterized flux spectrum with an empirical electron flux model of E < 40 keV to set the electron flux boundary condition. Results indicate that as opposed to the case where the MHD‐parameterized flux distribution is solely used at the model boundary, simulations with the new boundary condition yields a more intense surface charging environment. The integrated electron flux between 10 < E < 50 keV, a measure of the severity of the surface charging environment, is significantly enhanced by 1‐2 orders of magnitude, leading to a much better agreement with Van Allen Probes measurements. This study hence demonstrates a reasonable solution to the setting of outer boundary conditions for inner magnetosphere models and is recommended for coupled geospace circulation models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Tracking surface charge dynamics on single nanoparticles

Surface charges play a fundamental role in physics and chemistry, in particular in shaping the catalytic properties of nanomaterials. However, tracking nanoscale surface charge dynamics remains challenging due to the involved length and time scales. Here, we demonstrate time-resolved access to the nanoscale charge dynamics on dielectric nanoparticles using reaction nanoscopy. We present a four-dimensional visualization of the spatiotemporal evolution of the charge density on individual SiO 2 nanoparticles under strong-field irradiation with femtosecond-nanometer resolution. The initially localized surface charges exhibit a biexponential redistribution over time. Our findings reveal the influence of surface charges on surface molecular bonding through quantum dynamical simulations. We performed semi-classical simulations to uncover the roles of diffusion and charge loss in the surface charge redistribution process. Understanding nanoscale surface charge dynamics and its influence on chemical bonding on a single-nanoparticle level unlocks an increased ability to address global needs in renewable energy and advanced health care.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1995

An equivalent body surface charge model representing three-dimensional bioelectrical activity

A new surface-source model has been developed to account for the bioelectrical potential on the body surface. A single-layer surface-charge model on the body surface has been developed to equivalently represent bioelectrical sources inside the body. The boundary conditions on the body surface are discussed in relation to the surface-charge in a half-space conductive medium. The equivalent body surface-charge is shown to be proportional to the normal component of the electric field on the body surface just outside the body. The spatial resolution of the equivalent surface-charge distribution appears intermediate between those of the body surface potential distribution and the body surface Laplacian distribution. An analytic relationship between the equivalent surface-charge and the surface Laplacian of the potential was found for a half-space conductive medium. The effects of finite spatial sampling and noise on the reconstruction of the equivalent surface-charge were evaluated by computer simulations. It was found through computer simulations that the reconstruction of the equivalent body surface-charge from the body surface Laplacian distribution is very stable against noise and finite spatial sampling. The present results suggest that the equivalent body surface-charge model may provide an additional insight to our understanding of bioelectric phenomena.

NASA Discipline Regulatory Physiology↗
DOE OSTI2023

Modeling plasma-induced surface charge effects on CO 2 activation by single atom catalysts supported on reducible and irreducible metal oxides

Abstract The accumulation of negative surface charge on catalytic surfaces in the presence of low-temperature plasma (LTP) could influence catalytic performance. However, it is difficult to disentangle the role of surface charging and other LTP catalytic effects in experiment. Herein, we use density functional theory (DFT) modeling to understand the effect of plasma-induced surface charging on CO 2 activation by atomically dispersed single atom (SA) catalysts on both reducible and irreducible metal oxide supports. We model CO 2 adsorption strength and CO 2 dissociation barriers for Co 1 , Ni 1 , Cu 1 , Rh 1 , Pd 1 , and Ag 1 SAs on both reducible and irreducible supports, namely, CeO 2 (100), TiO 2 (101), and γ -Al 2 O 3 (110), to elucidate trends. We find that accumulated surface charge on the SA increases the CO 2 adsorption strength and decreases the CO 2 dissociation barrier for all studied SA/support combinations. For both charged and uncharged (neutral) systems, SAs on the reducible CeO 2 (100) support generally adsorb CO 2 more weakly compared to when on irreducible supports like γ -Al 2 O 3 (110). SAs on γ -Al 2 O 3 (110) typically have larger barriers for CO 2 dissociation for both charged and uncharged systems compared to TiO 2 (101) and CeO 2 (100). The magnitude of surface charging effects on CO 2 binding energies and dissociation barriers depends sensitively on both the SA and the support. In some cases, the CO 2 activation trends qualitatively change between neutral and charged systems for a fixed SA across different supports. This DFT modeling study demonstrates that surface charging should be considered in strong electric fields because it can have a large effect on molecule adsorption and bond-breaking on catalytic surfaces.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2005

Surface charging and x-ray emission from insulator surfaces induced by collisions with highly charged ions : relevance to cometary and planetary sp

Characteristic X-ray emission lines are detected from simulants of comet surfaces as they undergo collisions with highly charged ions (HCIs). The HCI projectiles are O+2-O+7. Ion energies are varied in the range (2-7)q keV, where q is the ion charge state. The targets are the insulator minerals olivine, augite, and quartz. It is found that the emission of characteristic K-L, K-M X-rays appears to proceed during positive charging of the surface by the HCI beam. When one uses low-energy, flood-gun electrons to neutralize the surface charge, the X-ray emission is eliminated or greatly reduced, depending on the flood-gun current. Acceleration of background electrons onto the charged surface results in excitation of elemental transitions, including the K-L2 and K-L3 target X-ray emission lines of Mg and Si located spectroscopically at 1253.6 and 1739.4 eV, respectively. Also observed are emission lines from O, Na, Ca, Al, and Fe atoms in the target and charge-exchange lines via surface extraction of electrons by the O+q electric field. Good agreement is found in the ratio of the measured X-ray yields for Mg and Si relative to the ratio of their electron-impact K-shell ionization cross sections. The present study may serve as a guide to astronomers as to specific observing X-ray energies indicative of solar/stellar wind or magnetospheric ion interactions with a comet, planetary surface, or circumstellar dust.

comets↗
DOE OSTI2020

Anions Enhance Rare Earth Adsorption at Negatively Charged Surfaces

Anions are expected to be repelled from negatively charged surfaces. At aqueous interfaces, however, ion-specific effects can dominate over direct electrostatic interactions. Using multiple in situ surface sensitive experimental techniques, we show in this study that surface affinities of SCN – anions are so strong that they can adsorb at a negatively charged floating monolayer at the air–aqueous interface. This extreme example of ion-specific effects may be very important for understanding complex processes at aqueous interfaces, such as chemical separations of rare earth metals. Adsorbed SCN – ions at the floating monolayer increase the overall negative charge density, leading to enhanced trivalent rare earth adsorption. Surface sensitive X-ray fluorescence measurements show that the surface coverage of Lu 3+ ions can be triple the apparent surface charge of the floating monolayer in the presence of SCN – . Comparison to NO 3 – samples shows that the effects are strongly dependent on the character of the anion, providing further evidence of ion-specific effects dominating over electrostatics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Surface Charge in Electrical Double Layer as a Kinetic Descriptor of Electrocatalytic Reactions

The successful commercialization of electrochemical energy-conversion systems hinges on a deeper understanding of electrocatalytic reaction kinetics. Despite extensive research, a key descriptor that characterizes electrolyte effects on reaction kinetics remains elusive. Here, surface charge in electrical double layers (EDLs) is introduced as a descriptor for electrolyte-dependent kinetics. The surface charge is calculated with a continuum EDL model parameterized by density-functional theory. The model is validated by reproducing the anomalously low slope of Pt(111) in Parsons-Zobel plots. Strong correlations are observed between calculated surface charge and experimental kinetic currents for hydrogen evolution, oxygen reduction, and CO 2 -reduction reactions across various pH levels and cationic species. These correlations can be either promotional or inhibitory, depending on solute-intermediate interactions. In acidic media, incorporating adsorbate charge captures specific adsorption effects in oxygen reduction reaction. In conclusion, these findings establish surface charge density as a key descriptor for electrolyte-dependent kinetics, which will guide the design of the electrode/electrolyte interface.

Adsorption↗
DOE OSTI2023

Methods for Mapping of Surface Charge Density on Arbitrary Dielectric Objects

A system to map surface charge densities on dielectric objects – e.g. PTFE, PMMA, and PA6 – is described to study maximum surface charge limits discharge and decay characteristics. Two electromechanical movements are used to achieve these goals: a three-axis robotic arm with an electrostatic probe and a three-axis auxiliary movement fitted with a current viewing resistor and laser displacement sensor. Dielectric objects no larger than a cylinder of eight-inch diameter and twelve inches in height are analyzed to create surface point clouds and generate a set of scan points. The arbitrary object is positioned upon a rotational axis with a laser displacement sensor oriented radially towards the rotational axis of the platform to determine the object’s physical limits.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Surface Charge Distribution Mapping Using an Electrostatic Probe

Undesired accumulation of charge on dielectric materials causing electrostatic discharges can be an issue in pulsed power systems and electrical systems in general. As such, an understanding of surface charge distribution, charge accumulation, and decay is required. An in-house no-contact electrostatic probe designed with a 2 mm resolution was fabricated to measure and map surface charge distribution. Designed as a contactless instrument, the probe consisting of a metal rod and low leakage amplifier circuit probes the electric potential near the surface. A scan of the surface then provides the raw data, a potential distribution. The actual probe response - i.e., the surface charge to voltage transfer function, is accounted for in post-processing. This is accomplished via an Inverse Wien Filter - a technique often applied in image processing - to deconvolve the probe response from the measured data. A commercially available electrostatic probe, the Trek 341B meter with a 3455ET probe, capable of measuring +/- 20 kV was compared to the in- house probe that is designed to cover a wider range from +/- 35 kV. A resolution better than the simple probe resolution is achieved through the distribution’s scanning voltage method and deconvolution. Applying repeated scans, surface charge decay was tracked on various polymer materials to determine the material and environment dependence; materials included were PA6, PTFE, and others. As an example of material dependence, samples charged to 20 kV at 65% humidity experience full charge decay in approximately 45 seconds for PA5 (152 mm dia.), while it took about 100 times longer for PTFE (51 mm dia.) to observe the same decay/redistribution of charge.

36 MATERIALS SCIENCE↗
NASA NTRS2011

Solar Wind Access to Lunar Polar Craters: Feedback Between Surface Charging and Plasma Expansion

Determining the plasma environment within permanently shadowed lunar craters is critical to understanding local processes such as surface charging, electrostatic dust transport, volatile sequestration, and space weathering. In order to investigate the nature of this plasma environment, the first two-dimensional kinetic simulations of solar wind expansion into a lunar crater with a self-consistent plasma-surface interaction have been undertaken. The present results reveal how the plasma expansion into a crater couples with the electrically-charged lunar surface to produce a quasi-steady wake structure. In particular, there is a negative feedback between surface charging and ambipolar wake potential that allows an equilibrium to be achieved, with secondary electron emission strongly moderating the process. A range of secondary electron yields is explored, and two distinct limits are highlighted in which either surface charging or ambipoiar expansion is responsible for determining the overall wake structure.

Zimmerman, M. I.↗
NASA NTRS1977

Surface charge kinetics near metal-dielectric interfaces exposed to kilovolt electron flux

Interfaces between dielectric films and grounded metallic boundaries were exposed, in vacuum, to monoenergic electron fluxes having energies up to 22 keV. Two principal concerns were the measuring of the charge distributions on dielectrics and the determining of causes of flashovers, events where dielectric surface charges abruptly transfer to the metallic structures. Surface charges are perturbed within 10 mm of interfaces. Perturbations are relatively small except within about 3 mm of the interface. The probability of flashover was found to be related to microscopic imperfections in the interfaces. As flashovers occur in an exposed metal substrate, points become burned into the dielectric along the slit. As these points develop, the probability of flashover increases greatly. An interface which is highly immune to flashover was formed by covering a dielectric film with a 1.5-mm-thick aperture plate which exposes the film through a machined opening.

Robinson, J. W.↗