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DOE OSTI2026

Geometry, spin coupling, and dielectric control of redox potentials in [4Fe–4S] Clusters

Iron–sulfur (Fe–S) clusters are common biological cofactors that facilitate vital redox reactions. Despite extensive research, the molecular basis of redox potential tuning in ferredoxin-like proteins remains an active area of debate. In this study, we combine statistical analysis of over one thousand [4Fe–4S]-containing protein structures from the Protein Data Bank (PDB) with broken-symmetry and extended broken-symmetry density functional theory to examine how cysteine ligand orientations and environmental screening affect redox properties of the clusters. We identified five main ligand configurations, three of which are predominant in natural structures. Among these, the adiabatic electron affinity differs by less than 0.1 V, indicating that, while geometry plays a secondary role, it allows localized fine-tuning of redox properties. In contrast, electrostatic and solvation effects primarily determine the overall potential range.

Computational Chemistry↗

NASA NTRS1988

Electrostatic forces in planetary rings

The average charge on a particle in a particle-plasma cloud, the plasma potential inside the cloud, and the Coulomb force acting on the particle are calculated. The net repulsive electrostatic force on a particle depends on the plasma density, temperature, density of particles, particle size, and the gradient of the particle density. In a uniformly dense ring the electrostatic repulsion is zero. It is also shown that the electrostatic force acts like a pressure force, that even a collisionless ring can be stable against gravitational collapse, and that a finite ring thickness does not necessarily imply a finite velocity dispersion. A simple criterion for the importance of electrostatic forces in planetary rings is derived which involves the calculation of the vertical ring thickness which would result if only electrostatic repulsion were responsible for the finite ring thickness. Electrostatic forces are entirely negligible in the main rings of Saturn and the E and G rings. They may also be negligible in the F ring. However, the Uranian rings and Jupiter's ring seem to be very much influenced by electrostatic repulsion. In fact, electrostatic forces could support a Jovian ring which is an order of magnitude more dense than observed.

Goertz, C. K.↗

NASA NTRS2001

Report of the Odyssey FPGA Independent Assessment Team

An independent assessment team (IAT) was formed and met on April 2, 2001, at Lockheed Martin in Denver, Colorado, to aid in understanding a technical issue for the Mars Odyssey spacecraft scheduled for launch on April 7, 2001. An RP1280A field-programmable gate array (FPGA) from a lot of parts common to the SIRTF, Odyssey, and Genesis missions had failed on a SIRTF printed circuit board. A second FPGA from an earlier Odyssey circuit board was also known to have failed and was also included in the analysis by the IAT. Observations indicated an abnormally high failure rate for flight RP1280A devices (the first flight lot produced using this flow) at Lockheed Martin and the causes of these failures were not determined. Standard failure analysis techniques were applied to these parts, however, additional diagnostic techniques unique for devices of this class were not used, and the parts were prematurely submitted to a destructive physical analysis, making a determination of the root cause of failure difficult. Any of several potential failure scenarios may have caused these failures, including electrostatic discharge, electrical overstress, manufacturing defects, board design errors, board manufacturing errors, FPGA design errors, or programmer errors. Several of these mechanisms would have relatively benign consequences for disposition of the parts currently installed on boards in the Odyssey spacecraft if established as the root cause of failure. However, other potential failure mechanisms could have more dire consequences. As there is no simple way to determine the likely failure mechanisms with reasonable confidence before Odyssey launch, it is not possible for the IAT to recommend a disposition for the other parts on boards in the Odyssey spacecraft based on sound engineering principles.

Mayer, Donald C.↗

NASA NTRS1992

Electrostatic propulsion using C60 molecules

An evaluation is made of the potential benefits of C60 molecules as a basis for ion propulsion. Because C60 is storable, its use may result in a larger usable propellant fraction than previous methods of cluster ion propulsion. C60 may also relax such engineering constraints as grid spacing, which restrict the performance of noble gas ion propulsion. The behavior of C60 in a plasma discharge environment, as well as various electron impact cross sections of the molecule, will greatly afftect the feasibility of the concept.

Leifer, Stephanie D.↗

NASA NTRS2019

An Analytic Model for Estimating the First Contact Resistance Needed to Avoid Damaging ESD During Spacecraft Docking in GEO

NASA’s Gateway program will involve spacecraft (s/c) docking in the outer radiation belt in order to transfer Gateway elements between s/c for transport to lunar orbit. The charging of these s/c to different potentials prior to docking raises the possibility of a damaging electrostatic discharge (ESD) at the time of first contact between the s/c. A proposed mitigation strategy is for first contact to occur prior to docking through a resistor with resistance R that would lower the potential difference at an optimal rate to a sufficiently low value to prevent ESD damage. The coupling of s/c by a resistor can be modeled by SPIS, but for realistic two s/c models SPIS can take hours to simulate the evolution of the s/c surface charges and potentials to an equilibrium state. Our objective is to develop a simpler model of s/c resistive coupling that runs orders of magnitude faster while providing useful first design estimates of the time variation of the s/c potentials, current through the resistor, and how these vary with R and s/c configuration This configuration is defined by the relative separation and orientation of the s/c, and their solar illumination. The configuration and geometry of the s/c determine their capacitive coupling. The s/c capacitances are computed using Nascap-2K. This poster presents the first version of such a model, and initial tests.

Goodman, Michael L.↗

NASA NTRS2019

An Analytic Model for Estimating the First Contact Resistance Needed to Avoid Damaging ESD During Spacecraft Docking in GEO

NASA’s Gateway program is to involve spacecraft (s/c) docking in the outer radiation belt in order to transfer Gateway elements between s/c for transport to lunar orbit. The charging of these s/c to different potentials prior to docking raises the possibility of a damaging electrostatic discharge (ESD) at the time of first contact between the s/c. A proposed mitigation strategy is for first contact to occur prior to docking through a resistor with resistance R that would lower the potential difference at an optimal rate to a sufficiently low value to prevent a damaging ESD. The coupling of s/c by a resistor can be modeled by SPIS (Spacecraft Plasma Interaction System), but for realistic two s/c models SPIS can take hours to simulate the evolution of the s/c surface charges and potentials to an equilibrium state. Our objective is to develop a simpler model of s/c resistive coupling that runs orders of magnitude faster while providing useful first design estimates of the time variation of the s/c potentials, current through the resistor, and how these vary with R and s/c configuration. This configuration is defined by the relative separation and orientation of the s/c, and their solar illumination. The configuration and geometry of the s/c determine their capacitive coupling. The s/c capacitances are computed using Nascap-2K. This abstract and the associated poster describe the first version of such a model, and initial tests.

Goodman, Michael L.↗

DOE OSTI2025

Elucidating Electric Field-Induced Rate Promotion of Brønsted Acid-Catalyzed Alcohol Dehydration

Applied potentials have been demonstrated as a powerful tool to promote heterogeneous Brønsted acid catalysis by orders of magnitude, leveraging interfacial electric fields to stabilize protonated intermediates. However, the use of flat two-dimensional electrodes with inherently low active site densities limits the application of conventional thermochemical characterization techniques that can probe the nature of catalytic active sites. Here, we use kinetic analyses with an electrostatics-based model to elucidate the intricacies of potential-induced rate promotion, employing liquid-phase dehydration of 1-methylcyclopentanol catalyzed by carboxylic acid groups on carbon nanotubes as a probe system. By using a basket electrode to directly polarize catalyst powder, we demonstrate that thermocatalytic reaction rates can be promoted by 100,000-fold, exhibiting a log–linear dependence on applied potential with rate-potential scalings as high as 125 ± 4 mV per 10-fold rate increase. In agreement with model predictions, we show that lower ionic strengths attenuate potential sensitivity, resulting from a weakening of the interfacial electric field that interacts with the acidic proton. Furthermore, we experimentally confirm the model-predicted “isokinetic potential” (at ∼0.6 V vs Ag/AgCl)─the potential at which all rate scaling lines at various ionic strengths intersect, making the rate independent of ionic strength. Base titrations reveal that only ∼8% of the carboxylic acid sites are catalytically active, yet these same active sites are operational at the highest and lowest potentials. Collectively, our results provide a key methodology for modeling catalytic effects of electric fields, quantifying active sites under applied potential, and demonstrating fundamental principles of electric field-induced rate promotion.

Catalysts↗

NASA NTRS1991

A charging study of the ACTS satellite using NASCAP

The results of a charging study conducted with the NASA Charging Analyzer Program (NASCAP) using a model of the Advanced Communications Technology Satellite (ACTS) are presented. The electrostatic discharge mechanisms are described including the field and potential threshold values that were monitored during the NASCAP simulation. Particular attention is given to the charging behavior of the ACTS inclined antennas. The data obtained indicate that the possibility of a discharge occurring in the immediate vicinity of the antennas is minimal when the semiconducting paint layer on the antenna's front surface has sufficient surface conductivity. It is shown that the metallized multilayer insulating blanket ACTS design provides good electrostatic discharge control.

Herr, Joel L.↗

DOE OSTI2025

Structure, dynamics, and electrochemistry of choline chloride/ethylene glycol eutectic solvents at an electrode surface explored by molecular dynamics simulations

Choline chloride and ethylene glycol mixtures with 1:2, 1:4, and 1:6 molar ratios on the surfaces of graphite and gold electrodes were studied using classical molecular dynamics simulations. Both neutral and charged electrodes were considered. The liquid composition, solvation structure, molecular orientation, and dynamics at the electrode surface are significantly different from those of the bulk liquid. These properties strongly depend on the electrode material and charge density, whereas they are less sensitive to the overall solvent composition. The effect of the electrode on the composition, structure, and orientation of the liquid fades beyond ∼10 Å from the surface of the electrode. This distance corresponds to about two layers of the structured solvent, despite the fact that the layered structure extends to at least five layers or about 25 Å. However, the electrode influences solvent dynamics over a longer distance. The electrochemical properties of the eutectic solvent at both electrode surfaces were also studied. The simulations captured the experimental differential capacitance shapes for both electrode systems, although the magnitudes and exact shapes differ. The simulations further revealed that the solvent in the first solvation layer can both overscreen and underscreen the electrode charges depending on the electrode material and electrode potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1985

NASA electric propulsion technology

It is pointed out that the requirements for future electric propulsion cover an extremely large range of technical and programmatic characteristics. A NASA program is to provide options for the many potential mission applications, taking into account work on electrostatic, electromagnetic, and electrothermal propulsion systems. The present paper is concerned with developments regarding the three classes of electric propulsion. Studies concerning electrostatic propulsion are concerned with ion propulsion for primary propulsion for planetary and earth-orbit transfer vehicles, stationkeeping for geosynchronous spacecraft, and ion thruster systems. In connection with investigations related to electromagnetic propulsion, attention is given to electromagnetic launchers, the Hall current thruster, and magnetoplasmadynamic thrusters. In a discussion of electrothermal developments, space station resistojets are considered along with high performance resistojets, arcjets, and a laser thruster.

Berkopec, F. D.↗

NASA NTRS1986

Closed-drift thruster investigations

Recent data obtained from a second generation closed-drift thruster design, employing Hall current acceleration is outlined. This type device is emphasized for electric propulsion for geocentric mission applications. Because geocentric mission profiles are best achieved with a specific impulse range of 1000 to 2000 s, closed-drift thrusters are well suited for this application, permitting time payload compromises intermediate of those possible with either electrothermal or electrostatic devices. A discussion is presented of the potential advantages of using a 1000 to 2000 s device for one way orbit raising of nonpower payloads. Because closed-drift thruster operation is not space charge limited, and requires only one power circuit for steady state operation, their application is technically advantageous. Beam, plasma and thrust characteristics are detailed for a range of operating conditions.

Robinson, Raymond S.↗

NASA NTRS1988

Particle acceleration and wave emissions associated with the formation of auroral cavities and enhancements

A unified model is presented which interrelates the various processes involved in auroral particle acceleration and the associated wave emissions, and it is shown how energy is coupled from the magnetosphere into the ionosphere. The phenomena in the magnetotail which can provide the source of free energy for the perpendicular electrostatic shocks are identified along with the associated potential structures in the nightside auroral region. The characteristics of the particle acceleration produced by the shock are described, including efficiency and energy transport between magnetospheric and ionospheric plasmas, the properties of the particle distributions throughout the shock region and return current regions, and the associated wave emissions. The source of free energy for the generation of ion conics is identified, as are the signatures for the formation of plasma cavities and/or enhancements.

Winglee, R. M.↗

NASA NTRS1999

Design Challenges of Power Systems for Instrumented Spacecraft with Very Low Perigees in the Earth's Ionosphere

Designing a solar array to power a spacecraft bus supporting a set of instruments making in situ plasma and neutral atmosphere measurements in the ionosphere at altitudes of 120km or lower poses several challenges. The driving scientific requirements are the field-of-view constraints of the instruments resulting in a three-axis stabilized spacecraft, the need for an electromagnetically unperturbed environment accomplished by designing an electrostatically conducting solar array surface to avoid large potentials, making the spacecraft body as small and as symmetric as possible, and body-mounting the solar array. Furthermore, the life and thermal constraints, in the midst of the effects of the dense atmosphere at low altitude, drive the cross-sectional area of the spacecraft to be small particularly normal to the ram direction. Widely varying sun angles and eclipse durations add further complications, as does the growing desire for multiple spacecraft to resolve spatial and temporal variations packaged into a single launch vehicle. Novel approaches to insure adequate orbit-averaged power levels of approximately 250W include an oval-shaped cross section to increase the solar array collecting area during noon-midnight orbits and the use of a flywheel energy storage system. The flywheel could also be used to help maintain the spacecraft's attitude, particularly during excursions to the lowest perigee altitudes. This paper discusses the approaches used in conceptual power designs for both the proposed Dipper and the Global Electrodynamics Connections (GEC) Mission currently being studied at the NASA/Goddard Space Flight Center.

Moran, Vickie Eakin↗

NASA NTRS2002

Carbon Nanotube/Space Durable Polymer Nanocomposite Films for Electrostatic Charge Dissipation

Low solar absorptivity, space environmentally stable polymeric materials possessing sufficient electrical conductivity for electrostatic charge dissipation (ESD) are of interest for potential applications on spacecraft as thin film membranes on antennas, solar sails, large lightweight space optics, and second surface mirrors. One method of imparting electrical conductivity while maintaining low solar absorptivity is through the use of single wall carbon nanotubes (SWNTs). However, SWNTs are difficult to disperse. Several preparative methods were employed to disperse SWNTs into the polymer matrix. Several examples possessed electrical conductivity sufficient for ESD. The chemistry, physical, and mechanical properties of the nanocomposite films will be presented.

Smith, J. G., Jr.↗

NASA NTRS2006

Measurements and Theoretical Calculations of N2-broadening and N2-shift Coefficients in the v2 band of CH3D

In this paper, we report measured Lorentz N2-broadening and N2-induced pressure-shift coefficients of CH3D in the v2 fundamental band using a multispectrum fitting technique. These measurements were made by analyzing 11 laboratory absorption spectra recorded at 0.0056 cm(exp -1) resolution using the McMath-Pierce Fourier transform spectrometer located at the National Solar Observatory on Kitt Peak, Arizona. The spectra were obtained using two absorption cells with path lengths of 10.2 and 25 cm. The total sample pressures ranged from 0.98 to 402.25 Torr with CH3D volume mixing ratios of 0.01 in nitrogen. We have been able to determine the N2 pressure- broadening coefficients of 368 v2 transitions with quantum numbers as high as J"= 20 and K = 16, where K" = K' equivalent to K (for a parallel band). The measured N2-broadening coefficients range from 0.0248 to 0.0742 cm(exp -1) atm(exp -1) at 296 K. All the measured pressure-shifts are negative. The reported N2-induced pressure-shift coefficients vary from about 0.0003 to 0.0094 cm(exp -1) atm(exp -1). We have examined the dependence of the measured broadening and shift parameters on the J", and K quantum numbers and also developed empirical expressions to describe the broadening coefficients in terms of m (m = -J", J", and J" + 1 in the (sup Q)P-, (sup Q)Q-, and (sup Q)R-branch, respectively) and K. On average, the empirical expressions reproduce the measured broadening coefficients to within 4.7%. The N2-broadening and pressureshift coefficients were calculated on the basis of a semiclassical model of interacting linear molecules performed by considering in addition to the electrostatic contributions the atom atom Lennard-Jones potential. The theoretical results of the broadening coefficients are in good overall agreement with the experimental data (8.7%). The N2-pressure shifts whose vibrational contribution is derived from parameters fitted in the (sup Q)Q-branch of self-induced shifts of CH3D, are also in reasonable agreement with the scattered experimental data (20% in most cases).

Predoi-Cross, A.↗

NASA NTRS2001

Membrane rejection of nitrogen compounds

Rejection characteristics of nitrogen compounds were examined for reverse osmosis, nanofiltration, and low-pressure reverse osmosis membranes. The rejection of nitrogen compounds is explained by integrating experimental results with calculations using the extended Nernst-Planck model coupled with a steric hindrance model. The molecular weight and chemical structure of nitrogen compounds appear to be less important in determining rejection than electrostatic properties. The rejection is greatest when the Donnan potential exceeds 0.05 V or when the ratio of the solute radius to the pore radius is greater than 0.8. The transport of solute in the pore is dominated by diffusion, although convective transport is significant for organic nitrogen compounds. Electromigration contributes negligibly to the overall solute transport in the membrane. Urea, a small organic compound, has lower rejection than ionic compounds such as ammonium, nitrate, and nitrite, indicating the critical role of electrostatic interaction in rejection. This suggests that better treatment efficiency for organic nitrogen compounds can be obtained after ammonification of urea.

NASA Discipline Life Support Systems↗

DOE OSTI2025

Periodic GFN1-xTB Tight Binding: A Generalized Ewald Partitioning Scheme for the Klopman–Ohno Function

A novel formulation is presented for the treatment of electrostatics in the periodic GFN1-xTB tight-binding model. Periodic GFN1-xTB is hindered by the functional form of the second-order electrostatics, which only recovers Coulombic behavior at large interatomic distances and lacks a closed-form solution for its Fourier transform. We address this by introducing a binomial expansion of the Klopman–Ohno function to partition short- and long-range interactions, enabling the use of a generalized Ewald summation for the solution of the electrostatic energy. This approach is general and is applicable to any damped potential of the form |R n + c| –m . Benchmarks on the X23 molecular crystal dataset and a range of prototypical bulk semiconductors demonstrate that this systematic treatment of the electrostatics eliminates unphysical behavior in the equation of state curves. In the bulk systems studied, we observe a mean absolute error in total energy of 35 meV/atom, comparable to the machine-learned universal force field, M3GNet, and sufficiently precise for structure relaxation. These results highlight the promising potential of GFN1-xTB as a universal tight-binding parametrization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

SEPAC data analysis in support of the environmental interaction program

Data analyses of the Space Experiments with Particle Accelerators (SEPAC) data and computer modeling were conducted to investigate spacecraft environmental effects associated with injection of electron beams, plasma clouds, and neutral gas clouds from the Shuttle orbiter. The data analysis indicates that Extremely Low Frequency oscillations from 150 to 200 Hz were seen in the Langmuir probe current when the beam was fired in a continuous mode. The strongest oscillations occurred when the ambient pressure was augmented by neutral gas releases from the SEPAC plasma accelerator magnetoplasma-dynamic (MPD) arcjet. To understand the dependence of spacecraft charging potential on beam density and other plasma parameters, a two-dimensional electrostatic particle code was used to simulate the injection of electron beams from an infinite conductor into a plasma. The simulations show that the conductor charging potential depends critically on the reflection coefficient of the conductor surface, which is defined as the percentage of incident particles reflected by the conductor. The ionization effects on spacecraft charging were examined by including interactions of electrons with neutral gas. The simulations show that the conductor charging potential decreases with increasing neutral background density due to the production of secondary electrons near the conductor surface. The simulations also indicate that the beam radius is generally proportional to the beam electron gyroradius when the conductor is charged to a large potential. It appears that the charge buildup at the beam stagnation point causes the beam radial expansion. A survey of the simulation results suggests that the ratio of the beam radius to the beam electron gyroradius increases with the square root of beam density and decreases inversely with beam injection velocity. These results are useful for explaining the spacecraft charging phenomena observed during SEPAC experiments from Spacelab 1.

Lin, Chin S.↗