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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics

Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the suitability of the MD method in modeling electrodynamics is first assessed. Results show that the electric field-induced polarization predicted by the MD charge equilibration method is in good agreement with various DFT charge partitioning schemes. Then, the effects of oriented external electric fields on the transition pathways of non-redox reactions are investigated. Results on the minimum energy path suggest that electric fields can cause catalysis or inhibition of oxidation reactions, whereas pyrolysis reactions are not affected due to the weaker electronegativity of the hydrogen and carbon atoms. MD simulations of isolated reactions show that the reaction kinetics is also affected by applied external Lorentz forces and interatomic Coulomb forces since they can increase or decrease the energy of collision depending on the molecular conformation. In addition, electric fields can affect the kinetics of polar species and force them to align in the direction of field lines. These effects are attributed to energy transfer via intermolecular collisions and stabilization under the external Lorentz force. The kinetics of apolar species is not significantly affected mainly due to the weak induced dipole moment even under strong electric fields. The dynamics and reaction rates of species are studied by means of large-scale combustion simulations of n-dodecane and oxygen mixtures. Results show that under strong electric fields, the fuel, oxidizer, and most product molecules experience translational and rotational acceleration mainly due to close charge transfer along with a reduction in their vibrational energy due to stabilization. This study will serve as a basis to improve the current methods used in MD and to develop novel methodologies for the modeling of macroscale reacting flows under external electrostatic fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

A self-consistent electrostatic electrified shallow water model for charged liquid surface dynamics

The dynamics of an electrified liquid surface are investigated using a shallow water model that is self-consistently coupled with an electrostatic solver. To account for the spatiotemporal variation of a curved liquid surface, the electric field on curved surfaces is calculated by solving a two-dimensional electrostatic equation using the weighted least squares (WLSQ) interpolation method. First, the WLSQ implementation is verified with analytical theory obtained from a Laplace solution assuming a half-cylinder liquid surface profile. Then, the coupled electrified shallow water model is used to study the instability of liquid surface perturbation as a function of the potential drop between an electrode and conducting liquid, surface tension, and gravity. We present a linear dispersion theory of liquid surface instability for long-wavelength perturbations, including the effects of liquid viscosity. Furthermore, the effects of multiple sinusoidal surface perturbations on the electrified liquid surface instability are investigated.

Capillary waves↗

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 NTRS2009

Electrostatic Switching in Vertically Oriented Nanotubes for Nonvolatile Memory Applications

We have demonstrated electrostatic switching in vertically oriented nanotubes or nanofibers, where a nanoprobe was used as the actuating electrode inside an SEM. When the nanoprobe was manipulated to be in close proximity to a single tube, switching voltages between 10 V - 40 V were observed, depending on the geometrical parameters. The turn-on transitions appeared to be much sharper than the turn-off transitions which were limited by the tube-to-probe contact resistances. In many cases, stiction forces at these dimensions were dominant, since the tube appeared stuck to the probe even after the voltage returned to 0 V, suggesting that such structures are promising for nonvolatile memory applications. The stiction effects, to some extent, can be adjusted by engineering the switch geometry appropriately. Nanoscale mechanical measurements were also conducted on the tubes using a custom-built anoindentor inside an SEM, from which preliminary material parameters, such as the elastic modulus, were extracted. The mechanical measurements also revealed that the tubes appear to be well adhered to the substrate. The material parameters gathered from the mechanical measurements were then used in developing an electrostatic model of the switch using a commercially available finite-element simulator. The calculated pull-in voltages appeared to be in agreement to the experimentally obtained switching voltages to first order.

plasma-enhanced chemical vapor deposition (PECVD).↗

NASA NTRS2018

Development of the Electrostatic Precipitator (ESP) for Mars and Electrodynamic Dust Shield (EDS)

Kennedy Space Center's Swamp Works is a fast-paced and diverse technology development laboratory that aims to advance commercial and government capabilities to colonize extraterrestrial environments. As a part of Swamp Works, the Electrostatic and Surface Physics Laboratory (ESPL) is currently developing new technologies that will further NASA's capabilities to colonize lunar and Martian environments. At the ESPL, the objective of the overall project is to aid in the dust mitigation of robotic and human exploration missions to the moon and Mars. The moon and Mars are covered with layers of dust, which can make long-term exploration missions very difficult. The team at the ESPL is developing an electrostatic precipitator (ESP) to aid in the reduction of interference from airborne Martian dust on equipment. The ESP is designed to mitigate the dust in an intake of CO2-rich dusty gas (i.e., the Martian atmosphere). The ESP is essentially a cylindrical tube with a coaxial wire electrode. Applying a high voltage through this electrode induces a corona discharge (a glowing plasma that envelops the electrode), which is used to charge the inflowing dust. The electric field caused by the corona pushes the charged dust to the walls of the precipitator, preventing the dust to flow out of the tube. Environmental dust can make long-term exploration missions very difficult, and settled dust is no exception. Settled lunar or Martian dust can hinder the performance and lifetime of equipment. For example, dust can settle on the solar panels of a lunar or Martian rover, decreasing its performance while increasing its charging time. To address this, the team at the ESPL is also developing an electrodynamic dust shield (EDS), which is designed to remove lunar or Martian dust from the surfaces of equipment. The EDS uses a non-uniform electric field to generate a dielectrophoretic force, which pushes the particles away from the surface of the shield. A number of dust shields will be tested on the exterior of the International Space Station (ISS) via MISSE-11, a flight payload to the ISS that will test the effects of long-term exposure to space on materials. During my internship at the ESPL, I aided in the development of these technologies. For the ESP, I helped characterize the electrical properties of various geometries and helped redesign the hardware of the testbed (the precipitator used to test this technology in the lab). To characterize the electrical properties of the ESP, I ran various tests of the precipitator, which consisted of varying the environmental conditions and geometry of the testbed. Analyzing the electrical properties of the ESP in various environmental conditions is necessary to characterize its collection efficiency, since it will be used in the dusty Martian environment. For the EDS, I helped analyze the dielectric strength of the surface of the shield via high-voltage testing. A dielectrically strong surface will help the shield survive the harsh environment of space, which will enable it to have both lunar and Martian applications.

Corona Discharge↗

NASA NTRS2018

Design of a Second Generation Electrostatic Precipitator for Martian Atmospheric Dust Mitigation of ISRU Intakes

A second generation electrostatic precipitator for use in the Martian environment has been developed by the Electrostatics and Surface Physics Laboratory (ESPL) at NASA Kennedy Space Center (KSC). This new system was designed to be modular and has three interchangeable test sections, each with a variety of replaceable high voltage electrodes, enabling optimization of the dust collection efficiency of the precipitator. It has the ability to maintain an increased atmospheric flow rate and provide more accurate dust delivery into the test section than was available in the previous prototypes. A majority of the controls for the system are provided by a software package developed to maintain a constant flow rate, low pressure, and electrode current to enable long duration performance characterization. This allows for testing of the technology in a relevant environment similar to those expected to be found in an atmospheric In-Situ Resource Utilization (ISRU) plant on Mars.

Precipitator↗

NASA NTRS2018

Dust Mitigation on Mars Using an Electrostatic Precipitator

The Martian atmosphere contains large amounts of dust, which are lofted by dust devils and dust storms. Some of this dust, particles on the order of 2-4 m, never settle and are constantly present in the atmosphere. Therefore, in order to utilize the planet's atmosphere for production of consumables, like oxygen and methane, this dust must be removed before the commodity production can begin. The electrostatic precipitator is currently being studied at Kennedy Space Center as a realistic option for removing this dust. This project covers the results, to date, of the dust flow initiation, control, and analysis inside the electrostatic precipitator, which is to be modelled after various dusty Martian atmospheric conditions.

electrostatic precipitator↗

NASA NTRSDate not supplied

Electrostatic Charging of the Lunar Surface

Lunar regolith dust particles accumulate charge and interact electrostatically with rover wheels, astronaut boots, and equipment. We have developed instrumentation for in situ measurements of the electrostatic charge developed by the interactions of lunar regolith dust with the space-rated materials on these devices. This instrument is also capable of measuring the distribution of electric fields on or near the lunar surface and the ion currents present near the lunar surface. We also report on our efforts to characterize the charging behavior of lunar dust in low gravity environments. This behavior is nonintuitive due to complex interactions between individual dust grains. We are developing an experiment to study this interaction in a microgravity vacuum environment. Better understanding of this interaction will allow for improved dust mitigation on the lunar surface.

electrostatics↗

NASA NTRSDate not supplied

Electrostatic charging of the lunar regolith

electrostatics↗

NASA NTRS2023

Effect of the Electrostatic Field due to the Surface Monolayer Metal Atoms on the Dissociation of Homonuclear Diatomic Gases in Gas-Metal Surface Reactions

The present paper examines the role of an electrostatic field generated by the outermost monolayer of metal ions prior to gas adsorption in aiding the dissociation of homonuclear diatomic gas molecules. The interaction of five homonuclear diatomic gases, Cl 2 , F 2 , H 2 , N 2 and O 2 , with several pure metals are examined using Coulomb’s law to calculate the attractive and repulsive forces between the electrons or ions in the gas molecule and the free surface metallic electrons or ions assuming a Bohr model. These calculations demonstrate that the total energy of the electrostatic fields from the metals can exceed the molecular binding energies of Cl 2 , F 2 , and O 2 at some distance from the metallic surface thereby suggesting that these gases interact primarily with the metallic surface in their atomic states after molecular bond dissociation prior to reaction. In contrast, H 2 and N 2 gases do not dissociate prior to reaching the metal surface due to the fact that the effective charge of the gas ions is less than the total electron charge at the outermost electronic shell. The present results correlate linearly with the electrochemical series standard reduction potential as well as with the Pauling electronegativity for several metals.

Gas-metal reactions↗

DOE OSTI2022

Modelling of electrostatic ion-scale turbulence in divertor tokamaks with the gyrokinetic code $\mathrm{COGENT}$

Here, continuum gyrokinetic simulations of electrostatic ion scale turbulence are presented for the case of a diverted (single-null) tokamak geometry. The simulation model, implemented in the finite-volume code COGENT, solves the long-wavelength limit of the full-F gyrokinetic equation for ion species coupled to a vorticity equation for electrostatic potential variations, where a fluid model is used for an electron response. The model describes the ion scale ion temperature gradient (ITG) and resistive drift modes as well as neoclassical ion physics effects. Different turbulence regimes are observed depending on the plasma profiles, and the roles of a self-consistent background electric field and an X-point geometry are explored. In particular, increasing the pedestal density gradient and the corresponding radial electric field is demonstrated to suppress the ITG turbulence, whereas the same edge plasma background can still be destabilized by the resistive modes when the plasma resistivity is increased. The effects of X-point geometry are assessed by comparing cross-separatrix simulations with counterpart calculations performed for a toroidal annulus geometry. For the simulation parameters considered, similar global behaviour is observed in both cases, whereas strong local suppression of turbulence fluctuations is demonstrated near the X-point for the case of a single-null geometry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Flexible all-organic nanocomposite films interlayered with in situ synthesized covalent organic frameworks for electrostatic energy storage

Poly(vinylidene fluoride)-based terpolymers, known for having the largest dielectric constant among the existing dielectric polymers, are attractive materials for electrostatic film capacitors used in lightweight electrification systems. However, the potential of these terpolymers in film capacitor applications remains constrained by their low electrical insulating and mechanical strengths. To address these limitations, we introduced rigid covalent organic framework (COF) nanospheres into the thin films of soft terpolymers via in situ synthesis and a facile layer-by-layer solution casting method, whereby multilayer films consisting of two polymer outer layers and a COF-containing middle layer were readily obtained. The resultant all-organic thin films exhibit simultaneously high dielectric constant, enhanced breakdown strength, superior energy density (~25 J cm –3 ) at efficiencies over 80%, along with greatly improved mechanical self-supporting capability and excellent mechanical flexibility. Here, this work demonstrates the unprecedented use of COF for electrostatic energy storage, uncovering its potential for flexible electronic applications operating under high electric fields.

25 ENERGY STORAGE↗

DOE OSTI2023

DNA-caged nanoparticles via electrostatic self-assembly

DNA-modified nanoparticles enable DNA sensing and therapeutics in nanomedicine and are also crucial for nanoparticle self-assembly with DNA-based materials. However, methods to conjugate DNA to nanoparticle surfaces are limited, inefficient, and lack control. Inspired by DNA tile nanotechnology, we demonstrate a new approach to nanoparticle modification based on electrostatic attraction between negatively charged DNA tiles and positively charged nanoparticles. This approach does not disrupt nanoparticle surfaces and leverages the programmability of DNA nanotechnology to control DNA presentation. We demonstrated this approach using a variety of nanoparticles, including polymeric micelles, polystyrene beads, gold nanoparticles, and superparamagnetic iron oxide nanoparticles with sizes ranging from 5–20 nm in diameter. DNA cage formation was confirmed through transmission electron microscopy (TEM), neutralization of zeta potential, and a series of fluorescence experiments. DNA cages present “handle” sequences that can be used for reversible target attachment or self-assembly. Handle functionality was verified in solution, at the solid–liquid interface, and inside fixed cells, corresponding to applications in biosensing, DNA microarrays, and erasable immunocytochemistry. Finally, these experiments demonstrate the versatility of the electrostatic DNA caging approach and provide a new pathway to nanoparticle modification with DNA that will empower further applications of these materials in medicine and materials science.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

The influence of protein electrostatics on potential inversion in flavoproteins

Biology uses relatively few electron-transfer cofactors, tuning their potentials, electronic couplings, and reorganization energies to carry out the required chemistry. It is remarkable that the potential ordering of two-electron transfer active flavins can be normal (first oxidation at low potential and second oxidation at high potential) or inverted, and the gap between the potentials can be as large as one volt. Analysis based on structural bioinformatics and electrostatics indicates that the ordering of the flavin redox potential is influenced by protein electrostatics. In all 36 flavoproteins examined, the introduction of a negative charge near the flavin in silico increases the extent of potential inversion (by lowering the electrochemical potential of the second electron-transfer step); the introduction of a positive charge near the flavin favors normally ordered potentials. We also find that the addition of positive charges increases the electrochemical potential for the naturally occurring one-electron transition in flavodoxins (between deprotonated hydroquinone and neutral semiquinone) and also increases the second one-electron transition in bifurcating flavins (between anionic semiquinone and fully oxidized flavin). Finally, we find that proximity of a proton acceptor, notably conserved arginine, supports proton-coupled electron transfer because it may act as a proton acceptor, promoting potential inversion. This key arginine residue may enable two-electron transfer chemistry by promoting the proton-coupled electron transfer process over the pure electron transfer process, suggesting how a protein's flavin environment may influence one- or two-electron chemistry in flavoproteins.

Singh, Niven [Duke Univ., Durham, NC (United State↗

DOE OSTI2023

Electrostatic upper-hybrid mode instability driven by a ring electron distribution

Quasi electrostatic fluctuations in the upper-hybrid frequency range are commonly detected in the planetary magnetospheric environment. The origin of such phenomena may relate to the instability driven by a loss-cone feature associated with the electrons populating the dipole-like magnetic field. The present paper carries out a one-dimensional electrostatic particle-in-cell simulation accompanied by a reduced quasilinear kinetic theoretical analysis to investigate the dynamics of the upper-hybrid mode instability driven by an initial ring electron distribution function, which is a form of loss-cone distribution. A favorable comparison is found between the two approaches, which shows that the reduced quasilinear theory, which is grounded in the concept of a model of the particle distribution function that is assumed to maintain a fixed mathematical form except that the macroscopic parameters that define the distribution are allowed to evolve in time, can be an effective tool in the study of plasma instabilities, especially if it is guided by and validated against the more rigorous simulation result.

Physics↗

DOE OSTI2024

Drift kinetic electrostatic simulations of the edge localized mode heat pulse

In the present work, electrostatic drift kinetic simulations of parallel plasma transport within the tokamak scrape-off layer (SOL) are conducted using the COGENT code. The SOL configuration is represented in one-dimensional slab geometry, incorporating a heat source localized in the midplane. The heat source parameters correspond to those characterizing edge-localized modes observed in the Joint European Torus (JET) tokamak. The numerical model includes kinetic treatment of both ions and electrons, a simplified model for the gyrokinetic Poisson equation that allows one to step over short time scales associated with fast electrostatic shear Alfvèn waves, and the logical sheath boundary condition (LSBC) that enforces global system quasineutrality. A third-order accurate LSBC is derived to be consistent with the third-order accurate upwind advection scheme utilized in the code, and it was shown to noticeably impact the simulation results, especially parallel heat flux at the target plate. The findings of this study are in agreement with results from preceding fluid and kinetic simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Gyrokinetic simulations of electrostatic microturbulence in ADITYA-U tokamak

Global gyrokinetic simulations of the electrostatic microturbulence driven by the pressure gradients of thermal ions and electrons are carried out for the ADITYA-U tokamak geometry using its experimental plasma profiles and with collisional effects. The dominant instability is trapped electron mode (TEM) based on the linear eigenmode structure and its propagation in the electron diamagnetic direction. Collisional effects suppress turbulence and transport to a certain extent. Zonal flow is not playing a critical role in the TEM saturation, which is dominated by the inverse cascade. The frequency spectrum of the electrostatic fluctuations is in broad agreement with the experimentally recorded spectrum in the ADITYA-U, with a bandwidth ranging from ~0 to 50 kHz.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Design of Electrostatic Aberration Correctors for Scanning Transmission Electron Microscopy

Abstract In a scanning transmission electron microscope (STEM), producing a high-resolution image generally requires an electron beam focused to the smallest point possible. However, the magnetic lenses used to focus the beam are unavoidably imperfect, introducing aberrations that limit resolution. Modern STEMs overcome this by using hardware aberration correctors comprised of many multipole elements, but these devices are complex, expensive, and can be difficult to tune. We demonstrate a design for an electrostatic phase plate that can act as an aberration corrector. The corrector is comprised of annular segments, each of which is an independent two-terminal device that can apply a constant or ramped phase shift to a portion of the electron beam. We show the improvement in image resolution using an electrostatic corrector. Engineering criteria impose that much of the beam within the probe-forming aperture be blocked by support bars, leading to large probe tails for the corrected probe that sample the specimen beyond the central lobe. We also show how this device can be used to create other STEM beam profiles such as vortex beams and probes with a high degree of phase diversity, which improve information transfer in ptychographic reconstructions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗