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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 127 records · Page 7

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Measurement of electrical characteristics of Ge-based diodes with thermal GeO2 films exposed to controlled humidity conditions

We investigated the impact of the interaction between gas-phase water molecules and thermally oxidized GeO2 on Ge on the performance of metal–oxide–semiconductor (MOS) structures. A vacuum-integrated setup was developed to form MOS diodes with a GeO2/Ge structure that had been exposed to controlled humidity conditions and to subsequently measure their electrical characteristics in situ. The capacitance–voltage (C–V) curves exhibited a significant negative shift, indicating the generation of positive charges at the GeO2/Ge interface when the GeO2 surface was exposed to humidity levels above approximately 1%. According to a previous study using electron spectroscopy, this threshold corresponds to the humidity level at which molecular water begins to grow on a GeO2/Ge structure. It is likely that gas-phase water molecules infiltrating the GeO2 film bind to local OH sites via hydrogen bonding, leading to the formation of positive fixed charges at the GeO2/Ge interface.

Sano, Shuto↗

NASA NTRSDate not supplied

Monodisperse Single-Material Granular Tribocharging Modeling and Experimental Validation

Charge transfer between insulating grains has been a topic of interest for many years as this phenomenon is extremely important to many areas in industry. Of particular interest to NASA is the behavior of electrically insulative dust grains such as those found on the lunar surface. Whether poured from a scoop during sample collection activities, agitated inside a drum via mining robots, or fluidized by a gas plume, particle-particle interactions between similar granular materials will be widespread on the Moon. Designers hope to have a predictive model for how dust grains are charged, transported, and deposited on flight systems to better understand issues electrostatics may cause in future missions. While difference in work function is often seen as a driver for charge transfer between two materials, this is an incomplete representation for insulative particles. Other asymmetries in the system can also lead to charge being transferred: one such being the difference between static vs dynamic particles. Experiments performed under vacuum in the Electrostatics and Surface Physics Laboratory (ESPL) clearly show that particles having more contacts with other particles tend to charge positively and particles having fewer contacts tend to charge negatively, despite being made from the same material. During these experiments, monodisperse (population of single diameter) spherical particles were held in a reservoir which was then elevated at one end to slope into a Faraday cup used to measure bulk charge of the grains. Care was taken to limit the number of spheres bouncing out of the cup, to isolate the beads from the container itself so that only grain-to-grain interactions occurred, and to assure neutrality of the beads before the experiment began. A discrete element method (DEM) modeling package already incorporating many granular mechanics interactions was augmented to include the electrostatic behaviors seen in experiments. The model can reproduce the experimental results above by tracking the number of contacts between pairs of individual grains and applying a charge transfer condition related to this contact parameter. The experimental results as well as their incorporation into the improved modeling suite will be discussed. Future work includes adding additional asymmetries into the experiments/model such as polydisperse populations of spherical particles and irregularly shaped grains.

granular↗

NASA NTRSDate not supplied

Monodisperse Single-Material Granular Tribocharging Modeling and Experimental Validation

electrostatics↗

NASA NTRS1971

Potential curves for Na2/+/ and resonance charge transfer cross sections.

A mode potential method, applied earlier to the positively charged diatomic lithium molecule Li2(+), is used to calculate the six lowest potential energy curves of Na2(+). Charge transfer cross sections are calculated for Li(+) on Li and for Na(+) on Na and found to be in reasonable agreement with experiment.

Bottcher, C.↗

DOE OSTI2020

Enhanced Binding of SARS-CoV-2 Spike Protein to Receptor by Distal Polybasic Cleavage Sites

The receptor-binding domain (RBD) of the SARS-CoV-2 spike protein plays a crucial role in binding the human cell receptor ACE2 that is required for viral entry. Many studies have been conducted to target the structures of RBD–ACE2 binding and to design RBD-targeting vaccines and drugs. Nevertheless, mutations distal from the SARS-CoV-2 RBD also impact its transmissibility and antibody can target non-RBD regions, suggesting the incomplete role of the RBD region in the spike protein–ACE2 binding. Here, in order to elucidate distant binding mechanisms, we analyze complexes of ACE2 with the wild-type spike protein and with key mutants via large-scale all-atom explicit solvent molecular dynamics simulations. We find that though distributed approximately 10 nm away from the RBD, the SARS-CoV-2 polybasic cleavage sites enhance, via electrostatic interactions and hydration, the RBD–ACE2 binding affinity. A negatively charged tetrapeptide (GluGluLeuGlu) is then designed to neutralize the positively charged arginine on the polybasic cleavage sites. We find that the tetrapeptide GluGluLeuGlu binds to one of the three polybasic cleavage sites of the SARS-CoV-2 spike protein lessening by 34% the RBD–ACE2 binding strength. This significant binding energy reduction demonstrates the feasibility to neutralize RBD–ACE2 binding by targeting this specific polybasic cleavage site. Our work enhances understanding of the binding mechanism of SARS-CoV-2 to ACE2, which may aid the design of therapeutics for COVID-19 infection.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1993

Electrostatically Enhanced Vortex Separator

Proposed device removes fine particles from high-pressure exhaust gas of chemical reactor. Negatively charged sectors on rotating disks in vortex generator attracts positively charged particles from main stream of exhaust gas. Electrostatic charge enhances particle-separating action of vortex. Gas without particles released to atmosphere.

Collins, Earl R.↗

NASA NTRS1993

Inward electrostatic precipitation of interplanetary particles

An inward precipitator collects particles initially dispersed in a gas throughout either a cylindrical or spherical chamber onto a small central planchet. The instrument is effective for particle diameters greater than about 1 micron. One use is the collection of interplanetary dust particles (IDPs) which are stopped in a noble gas (xenon) by drag and ablation after perforating the wall of a thin-walled spacecraft-mounted chamber. First, the particles are positively charged for several seconds by the corona production of positive xenon ions from inward facing needles placed on the chamber wall. Then an electric field causes the particles to migrate toward the center of the instrument and onto the planchet. The collection time (on the order of hours for a 1 m radius spherical chamber) is greatly reduced by the use of optimally located screens which reapportion the electric field. Some of the electric field lines terminate on the wires of the screens so a fraction of the total number of particles in the chamber is lost. The operation of the instrument is demonstrated by experiments which show the migration of carbon soot particles with radius of approximately 1 micron in a 5 cm diameter cylindrical chamber with a single field enhancing screen toward a 3.2 mm central collection rod.

Rulison, Aaron J.↗

DOE OSTI2022

Organic polymer compositions for removal of oxoanions from aqueous solutions

An organic polymer composition (OPC) comprising guanidinium-containing A units interconnected with B units of the formula *—R*)r, wherein each asterisk (*) in A units denotes a connection point with an asterisk in B units; R is a hydrocarbon linking group containing at least one carbon atom; r is an integer of 1, 2, or 3; and the composition necessarily includes an anionic species Xm− with a magnitude of charge m of at least 1, wherein the sum of negative charge provided by anionic species Xm− counterbalances the total positive charge provided by the A units. Also described herein is a method for removing one or more oxoanions from an aqueous source by (i) contacting the aqueous source with the above described OPC to result in absorption of the oxoanion into the OPC to produce an oxoanion-containing OPC; and (ii) removing the oxoanion-containing OPC from the aqueous source.

Jansone-Popova, Santa↗

DOE OSTI2021

Multiple charging and chemical stability of tripodal catholyte redoxmers

Macromolecular catholyte materials store multiple positive charges in all-organic redox flow cells. Presently, little is known about the electronic structure and chemical stability of these macromolecules in different states of charge. Here we demonstrate that in propeller-like catholyte trimers (tripods), chemical stability increases when they become fully charged.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Highly Altered State of Proton Transport in Acid Pools in Charged Reverse Micelles

Transport mechanisms of solvated protons of 1 M HCl acid pools, confined within reverse micelles (RMs) containing the negatively charged surfactant sodium bis(2-ethylhexyl) sulfosuccinate (NaAOT) or the positively charged cetyltrimethylammonium bromide (CTABr), are analyzed with reactive force field simulations to interpret dynamical signatures from TeraHertz absorption and dielectric relaxation spectroscopy. We find that the forward proton hopping events for NaAOT are further suppressed compared to a nonionic RM, while the Grotthuss mechanism ceases altogether for CTABr. We attribute the sluggish proton dynamics for both charged RMs as due to headgroup and counterion charges that expel hydronium and chloride ions from the interface and into the bulk interior, thereby increasing the pH of the acid pools relative to the nonionic RM. For charged NaAOT and CTABr RMs, the localization of hydronium near a counterion or conjugate base reduces the Eigen and Zundel configurations that enable forward hopping. Thus, localized oscillatory hopping dominates, an effect that is most extreme for CTABr in which the proton residence time increases dramatically such that even oscillatory hopping is slow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Evidence of topological charge polarization at active-passive interfaces in acoustically powered active liquid crystals

Theoretical and computational studies predict topological charge separation at active-passive interfaces in active nematics, but reliable experimental validation has been lacking. We utilize a synthetic acoustically energized liquid crystal to experimentally investigate the dynamics of topological defects across an active-passive interface. The interference pattern induced by the acoustic wave inside the experimental cell creates a spatial distribution of activity, resulting in the formation of active-passive interfaces with the liquid-crystalline director field aligned parallel to those interfaces. The activity gradient drives the reorientation of positively charged topological defects along its direction, causing them to migrate into the passive zone and form a layer with net topological charge. That layer “discharges” upon cessation of activity through annihilation of positive and negative topological charges, resembling the discharge of a capacitor.

Active defects↗

DOE OSTI2025

Gating Single Molecules with Counterions

We report atomic-scale gating and visualization of local charge distribution within individual rare-earth-based molecular complexes on a metallic surface. The complexes are formed by a positively charged lanthanum ion coordinated to a (pcam)3 molecule and a negatively charged counterion trapped underneath via electrostatic interactions on a Au(111) surface. Local gating is performed by adding an additional negatively charged counterion to one side of the complex, which results in the redistribution of charges within the complex and a positive shift of the frontier orbitals. This is caused by the internal Stark effect induced by the added counterion. This effect is directly captured using tunneling spectroscopy and spectroscopic mapping at 5 K substrate temperature. The polarizability of the complex is corroborated by density functional theory and analytical calculations based on experimental findings. Furthermore, the influence of charge polarization on nearby complexes is investigated in a cluster purposely assembled using three complexes, which reveals maintaining the charge states as in single complexes. These findings will enable the design of robust charged rare-earth complexes to be tailored for potential solid-state applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Modeling of surface-state induced inter-electrode isolation of n -on- p devices in mixed-field and γ -irradiation environments

Position sensitive n-on-p silicon sensors will be utilized in the tracker and in the High Granularity Calorimeter (HGCAL) of the Compact Muon Solenoid (CMS) experiment at High Luminosity Large Hadron Collider (HL-LHC). The detrimental effect of the radiation-induced accumulation of positive net oxide charge on position resolution in n-on-p sensors has typically been countered by the application of isolation implants like p-stop or p-spray between n + -electrodes. In addition to the positively charged layer inside the oxide and close to the Si/SiO 2 -interface, surface damage introduced by ionizing radiation in SiO 2 -passivated silicon particle detectors includes the accumulation of trapped-oxide-charge and interface traps. A previous study of either n/γ (mixed field)- or γ-irradiated Metal-Oxide-Semiconductor (MOS) capacitors showed evidence of substantially higher introduction rates of acceptor- and donor-type deep interface traps (N it,acc/don ) in mixed-field environment. Here, in this work, an inter-pad and -strip resistance (or resistivity (ρ int )) simulation study of n-on-p sensors with and without p-stop isolation implants was conducted for both irradiation types. Higher levels of ρint showed correlation to higher densities of deep N it,acc/don , with the inter-pad isolation performance of the mixed-field irradiated sensors becoming independent of the presence of p-stop implant between the n + - electrodes up to about 100 kGy. The low introduction rates of deep N it,acc/don in γ-irradiated sensors resulted in high sensitivity of ρ int to the presence and peak doping of p-stop above the lowest dose of about 7 kGy in the study. As a consequence of the advantageous influence of radiation-induced accumulation of deep N it on the inter-electrode isolation, position sensitive n-on-p sensors without isolation implants may be considered for future HEP-experiments where the radiation is largely due to hadrons.

Akchurin, N. [Texas Tech Univ., Lubbock, TX (Unite↗

DOE OSTI2023

Butterfly, Vinylidene-Like, Monobridged and Trans Structures of Si 2 H 2 + : Comparison to the Well-Characterized Neutral Si 2 H 2

This paper investigates four of the constitutional isomers of Si 2 H 2 + , namely the butterfly, vinylidene-like, monobridged, and trans structures. These isomer geometries were all studied using the CCSD(T) method with basis sets as large as cc-pV5Z. Higher level methods CCSDT and CCSDT(Q) were used for final energetics. It is found that the butterfly isomer has the lowest energy, followed by vinylidene-like and monobridged structures; the trans structure has the highest energy of the four. All structures were compared with their neutral counterparts. Partial charges are computed and it is found that all isomers share the positive charge between the silicon atoms. NBO analysis shows that the cation Si-Si bond order is reduced by 0.5 relative to the neutral versions of the same isomer in the case of the butterfly, vinylidene-like, and monobridged; and reduced by 0.6 for the trans isomer. Vibrational frequencies, infrared intensities, and dipole moments are predicted to encourage the spectroscopic identification of Si 2 H 2 + .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

X-ray photoelectron spectroscopy of piperidinium ionic liquids: a comparison to the charge delocalised pyridinium analogues

In this study, nine piperidinium-based ionic liquids are analysed by X-ray photoelectron spectroscopy. The effect of alkyl substituent length and the nature of the anion on the electronic environment of the cation are investigated. The electronic environment of the hetero carbon and the cationic nitrogen is compared between two structurally similar cations, 1-octyl-1-methylpiperidinium ([C 8 C 1 Pip] + ) versus 1-octylpyridinium ([C 8 Py] + ). Due to the charge delocalisation, the hetero carbon component within [C 8 Py] + is more positively charged, which exhibits much higher binding energy; whilst the cationic nitrogen component is in the similar electronic environment. The impact of the charge delocalisation on the electronic environment of the anion is also compared between [C 8 C 1 Pip] + and [C 8 Py] + . Here, it is found that for the more basic anion, the cation can significantly affect the electronic environment of the anion; for the less basic anion, such an effect concentrates on the component bearing more negative point charges.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Electrostatic co-assembly of nanoparticles with oppositely charged small molecules into static and dynamic superstructures

Coulombic interactions can be used to assemble charged nanoparticles into higher-order structures, but the process requires oppositely charged partners that are similarly sized. The ability to mediate the assembly of such charged nanoparticles using structurally simple small molecules would greatly facilitate the fabrication of nanostructured materials and harnessing their applications in catalysis, sensing and photonics. Here we show that small molecules with as few as three electric charges can effectively induce attractive interactions between oppositely charged nanoparticles in water. These interactions can guide the assembly of charged nanoparticles into colloidal crystals of a quality previously only thought to result from their co-crystallization with oppositely charged nanoparticles of a similar size. Transient nanoparticle assemblies can be generated using positively charged nanoparticles and multiply charged anions that are enzymatically hydrolysed into mono- and/or dianions. Overall, our findings demonstrate an approach for the facile fabrication, manipulation and further investigation of static and dynamic nanostructured materials in aqueous environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2008

Spacecraft Electrostatic Radiation Shielding

This project analyzed the feasibility of placing an electrostatic field around a spacecraft to provide a shield against radiation. The concept was originally proposed in the 1960s and tested on a spacecraft by the Soviet Union in the 1970s. Such tests and analyses showed that this concept is not only feasible but operational. The problem though is that most of this work was aimed at protection from 10- to 100-MeV radiation. We now appreciate that the real problem is 1- to 2-GeV radiation. So, the question is one of scaling, in both energy and size. Can electrostatic shielding be made to work at these high energy levels and can it protect an entire vehicle? After significant analysis and consideration, an electrostatic shield configuration was proposed. The selected architecture was a torus, charged to a high negative voltage, surrounding the vehicle, and a set of positively charged spheres. Van de Graaff generators were proposed as the mechanism to move charge from the vehicle to the torus to generate the fields necessary to protect the spacecraft. This design minimized complexity, residual charge, and structural forces and resolved several concerns raised during the internal critical review. But, it still is not clear if such a system is costeffective or feasible, even though several studies have indicated usefulness for radiation protection at energies lower than that of the galactic cosmic rays. Constructing such a system will require power supplies that can generate voltages 10 times that of the state of the art. Of more concern is the difficulty of maintaining the proper net charge on the entire structure and ensuring that its interaction with solar wind will not cause rapid discharge. Yet, if these concerns can be resolved, such a scheme may provide significant radiation shielding to future vehicles, without the excessive weight or complexity of other active shielding techniques.

Source record↗

NASA NTRS1995

High Energy Charged Particles in Space at One Astronomical Unit

Single event effects and many other spacecraft anomalies are caused by positively charged high energy particles impinging on the vehicle and its component parts. Reviewed here are the current knowledge of the interplanetary particle environment in the energy ranges that are most important for these effects. State-of-the-art engineering models are briefly described along with comments on the future work required.

High Energy Particles Single Event Effects Cosmic ↗