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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers

The differential capacitance profile of electrochemical interfaces reflects the physical properties of the double layer. For carbon electrodes and ionic liquid based electrolytes, these capacitance profiles are not fully understood. In this work, we utilize constant voltage molecular dynamics simulations to compute differential capacitance profiles of ionic liquids [BMIm + ][BF 4 - ] and [BMIm + ][TFSI - ] mixed with acetonitrile and 1,2-dichloroethane, at model graphene electrodes. We find that both pure and 10% mole fraction ionic liquid electrolytes exhibit camel shaped capacitance profiles with two peaks on either side of a minimum centered at the potential of zero charge. This profile shape results from electric field induced rearrangement of ion structure within the inner layer closest to the electrode interface. At low potential, the ionic liquid inner layer is concentrated with non-polar tri-fluoromethyl and butyl functional groups of the anions and cations, corresponding to the minimum of the capacitance profiles. With increasing voltage, electrostatic interactions of polar/charged functional groups with the electrode surface compete with these non-polar interactions, leading to ion rearrangement that increases the inner layer charge density and results in higher capacitance. After the ion restructuring is complete, the response saturates and capacitance diminishes. The presence of organic solvent significantly changes the composition of the inner layer. For example, strong non-polar interactions between dichloroethane molecules and the graphene surface substantially block ion/electrode contact at moderate potentials. Overall, our simulations highlight the dynamic nature of the inner region of organic electrolyte double layers, and the sensitive dependence on electrolyte composition and applied voltage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Investigating the Adhesion Force of Lunar Regolith Particulates on Air Plasma Sprayed Alumina Coatings

Ceramic materials, often used to protect components due to their high strength, and wear resistance, have added benefits of being lightweight and providing multifunctional properties. They are, therefore, significant to provide durability and support during long-duration missions to the moon’s surface for rovers, landers, robotic systems, habitats, and many other components. Materials such as aluminum oxide with high mechanical strength and hardness can help to improve the durability of structures used in space exploration. Devices used for space exploration require the use of materials with the ability to withstand exposure to extreme environments. Lunar regolith is a constituent with the ability to adhere electrostatically and damage the components used to perform these missions due to adhesion of lunar dust projectiles that can cause delamination on surfaces, which may not be physically visible. The particulates of lunar dust are classified as corrosive material, leading to the degradation of structures. Aluminum oxide presents excellent resistance to different types of wear due to its high strength and hardness. Air plasma sprayed (APS) aluminum oxide coatings have demonstrated the potential to protect the surface to which they are applied. However, the parameters of roughness and porosity of the coatings need to be considered to establish if they can protect the components from extreme environments. Considering the electrostatic forces that the components are exposed to, the adhesion between the lunar regolith and the surface of the components needs to be investigated. In this work, the adhesion forces of lunar dust simulants with an average size of 30 𝜇m are investigated considering the roughness of the surface of the APS aluminum oxide. The centrifugal technique utilized here offers the advantage of establishing the adhesion force between particles with different shapes on smooth or rough surfaces. The simulants were deposited on the surface of APS aluminum oxide using an aerosolization technique to achieve a monolayer coating in three different locations across the specimen to determine the increments in adhesion force at the centrifuge. The roughness of the APS aluminum oxide was determined to be 2.257 𝜇m. The specimen was tested under an incremental centrifugal speed from 100 rpm to 3000 rpm for 20 seconds. Low magnification microscopy images were collected to cover a larger surface area of the test coating. The adhesion force was measured considering the distance from the centrifugal axis and the rotational speed. Due to the coating roughness, and the distance from the centrifugal axis, the results demonstrated a larger adhesion force in locations closer to the centrifugal axis. Smaller particles were entrapped within the roughness of the coating, and a stronger adhesion force was measured. In order to continue designing wear-resistant coating for structural protection in space missions, press-on experiments using a centrifuge will be performed. Future experiments will allow us to determine the design parameters for APS aluminum oxide coating to protect the structures from harsh space environments.

Perla Latorre-Suarez↗
DOE OSTI2021

Polymer Coatings on Virus-like Particle Nanoreactors at Low Ionic Strength—Charge Reversal and Substrate Access

Virus-like particles (VLPs) are a class of biomaterials which serve as platforms for achieving the desired functionality through interior and exterior modifications. Through ionic strength-mediated electrostatic interactions, VLPs have been assembled into hierarchically ordered materials. This work builds on predictive models to prepare polymer-coated VLP dusters at very low ionic strength. Zeta potential measurements showed that the clusters carried a strongly positive charge, a complete charge reversal from the VLP building block. SAXS analysis confirmed polymer adsorption onto the VLP exterior. Furthermore, we then studied the activity of an encapsulated enzyme toward small molecular and macromolecular substrates to determine the effect of each component of the hierarchically assembled material. We found that while encapsulation and polymer coating did not have a large effect on access to the enzyme by its native, small molecular substrate, substrate modification with a macromolecule caused the polymer coating and encapsulation to affect the access to the enzyme.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1988

Investigation of spray dispersion and particulate formation in diesel fuel flames

An experimental study of electrostatical atomized and dispersed diesel fuel jets was conducted at various back pressures to 40 atm. A new electrostatic injection technique was utilized to generate continuous, stable fuel sprays at charge densities of 1.5 to 2.0 C/m3 of fluid at one atm, and about 1.0 C/m3 at 40 atm. Flowrates were varied from 0.5 to 2.5 ml/s and electric potentials to -18 kV. Visual observations showed that significant enhanced dispersion of charged fuel jets occurred at high back pressures compared to aerodynamic breakup and dispersion. The average drop size was about the same as the spray triode orifice diameter, and was between the Kelly theory and the Rayleigh limit. The ignition tests, done only at one atm, indicated stable combustion of the electrostatically dispersed fuel jets.

Back, L. H.↗
DOE OSTI2022

Performance and electret charge of N95 respirators after decontamination [Slides]

Filtration, pressure drop and quantitative fit of N95 respirators were robust to several decontamination methods including vaporous hydrogen peroxide, wet heat, bleach, and ultraviolet light. Bleach may not have penetrated the hydrophobic outer layers of the N95 respirator. Isopropyl alcohol and detergent both severely degraded the electrostatic charge of the electret filtration layer. First data in N95 respirators that the loss of filtration efficiency was directly correlated with loss of surface potential on the filtration layer. The pressure drop was unchanged, so loss of filtration efficacy would not be apparent during a user seal check. Mechanical straps degrade with repeated mechanical cycling during extended use. Decontamination did not appear to degrade the elastic straps. Significant loss of strap elasticity would be apparent during a user negative pressure seal check.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Operation of SC5 rapid scan particle spectrometer on SCATHA satellite

The SC5 rapid scan particle spectrometer, operating on the SCATHA satellite, is discussed. SC5 in-orbit operation and reduction of electrostatic analyzer (ESA) spectra are addressed. ESA data summaries from ion and electron gun operations are explained. Data from gun operations show how the satellite potential responds and provide information on the various time constants involved.

Hanser, F. A.↗
NASA NTRS2003

Carbon Nanotube Purification and Functionalization

Carbon nanotubes have the potential to significantly enhance the mechanical, thermal, and electrical properties of polymers. However, dispersion of carbon nanotubes in a polymer matrix is hindered by the electrostatic forces that cause them to agglomerate. Chemical modification of the nanotubes is necessary to minimize these electrostatic forces and promote adhesion between the nanotubes and the polymer matrix. In a collaborative research program between Clark Atlanta University, Rice University, and NASA Glenn Research Center several approaches are being explored to chemically modify carbon nanotubes. The results of this research will be presented.

Lebron, Marisabel↗
NASA NTRS2011

Carbon-Based Nano-Electro-Mechanical-Systems

We provide an overview of our work where carbon-based nanostructures have been applied to two-dimensional (2D) planar and three-dimensional (3D) vertically-oriented nano-electro-mechanical (NEM) switches. In the first configuration, laterally oriented single-walled nanotubes (SWNTs) synthesized using thermal chemical vapor deposition (CVD) were implemented for forming bridge-type 2D NEMS switches, where switching voltages were on the order of a few volts. In the second configuration, vertically oriented carbon nanofibers (CNFs) synthesized using plasma-enhanced (PE) CVD have been explored for their potential application in 3D NEMS. We have performed nanomechanical measurements on such vertically oriented tubes using nanoindentation to determine the mechanical properties of the CNFs. Electrostatic switching was demonstrated in the CNFs synthesized on refractory metallic nitride substrates, where a nanoprobe was used as the actuating electrode inside a scanning-electron-microscope. The switching voltages were determined to be in the tens of volts range and van der Waals interactions at these length scales appeared significant, suggesting such structures are promising for nonvolatile memory applications. A finite element model was also developed to determine a theoretical pull-in voltage which was compared to experimental results.

Complementary-Metal-Oxide-Semiconductor (CMOS)↗
DOE OSTI2021

Electrostatics, Charge Transfer, and the Nature of the Halide–Water Hydrogen Bond

Binary halide–water complexes X – (H 2 O) are examined by means of symmetry-adapted perturbation theory, using charge-constrained promolecular reference densities to extract a meaningful charge-transfer component from the induction energy. As is known, the X – (H 2 O) potential energy surface (for X = F, Cl, Br, or I) is characterized by symmetric left and right hydrogen bonds separated by a C 2v -symmetric saddle point, with a tunneling barrier height that is <2 kcal/mol except in the case of F – (H 2 O). Our analysis demonstrates that the charge-transfer energy is correspondingly small (<2 kcal/mol except for X = F), considerably smaller than the electrostatic interaction energy. Nevertheless, charge transfer plays a crucial role determining the conformational preferences of X – (H 2 O) and provides a driving force for the formation of quasi-linear X··· H–O hydrogen bonds. Here, charge-transfer energies correlate well with measured O–H vibrational redshifts for the halide–water complexes and also for OH – (H 2 O) and NO 2 – (H 2 O), providing some indication of a general mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Hybrid Quantum Mechanical, Molecular Mechanical, and Machine Learning Potential for Computing Aqueous-Phase Adsorption Free Energies on Metal Surfaces

Performing reliable computer simulations of elementary processes occurring at metal–water interfaces is pivotal for novel catalyst design in sustainable energy applications. Computational catalyst design hinges on the ability to reliably and efficiently compute the potential energy surface (PES) of the system. Here, due to the large system sizes needed for studying processes at liquid water–metal interfaces, these systems can currently not be described using density functional theory (DFT). In this work, we used a hybrid quantum mechanical, molecular mechanical, and machine learning potential for studying the adsorption behavior of phenol, atomic hydrogen, 2-butanol, and 2-butanone on the (0001) facet of Ru under reducing conditions when Ru is not oxidized. Specifically, we describe the adsorbate and the surrounding metal atoms at the DFT level of theory. Here, we also considered the electrostatic field effect of the water molecules on adsorbate–metal interactions. Next, for the water–water and water–adsorbate interactions, we used established classical force fields. Finally, for the water–Ru surface interaction, for which no reliable force fields have been published, we used Behler–Parrinello high-dimensional neural network potentials (HDNNPs). Employing this setup, we used our explicit solvation for metal surface (eSMS) approach to compute the aqueous-phase effect on the low-coverage adsorption of selected molecules and atoms on the (0001) facet of Ru. In agreement with previous experimental and computational studies of oxygenated molecules over transition metal facets, we found that liquid water destabilizes the tested adsorbates on Ru(0001). Interestingly, our findings indicate that adsorbates on Ru are less affected by the presence of an aqueous phase than on other transition metals (e.g., Pt), highlighting the necessity of experimental investigations of Ru-based catalytic systems in liquid water.

Adsorption↗
DOE OSTI2026

Diabatization with Electrostatic Embedding for Studying Photophysics in Organic Molecular Crystals

Highly emissive organic molecular crystals find applications in several areas, such as organic electronics, solar cells, and sensors. Understanding the excited-state mechanisms underlying these applications is essential for optimizing and controlling them effectively. Exciton models coupled with nonadiabatic dynamics, particularly quantum dynamics, provide crucial insights into photochemical and photophysical processes in molecular crystals. Nevertheless, there remains a lack of general tools and automated workflows to facilitate such simulations. In this paper, we present a computational strategy to investigate the photoactivated dynamics of organic molecular crystals, bridging methodologies traditionally used for molecular systems and materials science, with a particular focus on the interplay between local excitations and charge transfer (CT) processes. We have implemented an interface between the fromage and Overdia programs, enabling the construction of vibronic Hamiltonians for molecular crystals within an excited-state ONIOM(QM:QM′) framework, incorporating long-range electrostatics through a RESP-based Ewald summation. Fragment-based diabatization provides a route to quantum dynamics simulations in weak-to-intermediate coupling regimes. The method was applied to the photophysics of dibenzo[g,p]chrysene (DBC) crystals using time-dependent DFT. The fromage/ Overdia interface was employed to compute the couplings of local excitations and CT states for 18 unique DBC dimers in the crystal and to quantify the influence of electrostatic embedding, which was found to be modest (10−20%). Simulations on π-stacked dimers reproduced the small red shift observed experimentally from solution to crystal, attributed to electronic interactions among fixed monomers rather than crystal electrostatics. Quantum dynamics simulations revealed ultrafast population transfer from bright local excitations to CT states. This approach establishes a robust framework linking molecular and solid-state excited-state dynamics, with potential applications for studying excitations, defects, and impurities in molecular crystals.

Crystals↗
DOE OSTI2024

Inferring effective electrostatic interaction of charge-stabilized colloids from scattering using deep learning

In this article, an innovative strategy is presented that incorporates deep auto-encoder networks into a least-squares fitting framework to address the potential inversion problem in small-angle scattering. To evaluate the performance of the proposed approach, a detailed case study focusing on charged colloidal suspensions was carried out. The results clearly indicate that a deep learning solution offers a reliable and quantitative method for studying molecular interactions. The approach surpasses existing deterministic approaches with respect to both numerical accuracy and computational efficiency. Overall, this work demonstrates the potential of deep learning techniques in tackling complex problems in soft-matter structures and beyond.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Polar orbit electrostatic charging of objects in shuttle wake

A survey of DMSP data has uncovered several cases where precipitating auroral electron fluxes are both sufficiently intense and energetic to charge spacecraft materials such as teflon to very large potentials in the absence of ambient ion currents. Analytical bounds are provided which show that these measured environments can cause surface potentials in excess of several hundred volts to develop on objects in the orbiter wake for particular vehicle orientations.

Katz, I.↗
NASA NTRS1995

Electrostatic Noise in the Plasma Environment Around the Shuttle

The Langmuir probe flown as part of the Solar Array Module Plasma Interactions Experiment (SAMPIE) package aboard the space shuttle flight STS-62 was used to determine plasma potential fluctuations in the vicinity of the shuttle. The broadband noise was observed at frequencies 250 - 20,000 Hz. Measurements were performed in ram conditions; thus, it seems reasonable to believe that the influence of spacecraft operations on plasma parameters was absolutely negligible. The average spectrum of fluctuations is in agreement with theoretical predictions. The influence on the observed spectra of arcing generated by high negative bias voltages applied to solar cell samples is briefly discussed.

Vayner, Boris V.↗
DOE OSTI2022

The influence of surface impurities on photoelectric currents driven by intense soft x rays

In an x-ray driven cavity experiment, an intense flux of soft x rays on the emitting surface produces significant emission of photoelectrons having several kiloelectronvolts of kinetic energy. At the same time, rapid heating of the emitting surface occurs, resulting in the release of adsorbed surface impurities and subsequent formation of an impurity plasma. This numerical study explores a simple model for the photoelectric currents and the impurity plasma. In this work, attention is given to the effect of varying the composition of the impurity plasma. The presence of protons or hydrogen molecular ions leads to a substantially enhanced cavity current, while heavier plasma ions are seen to have a limited effect on the cavity current due to their lower mobility. Additionally, it is demonstrated that an additional peak in the current waveform can appear due to the impurity plasma. A correlation between the impurity plasma composition and the timing of this peak is elucidated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Electroresponse of weak polyelectrolyte brushes

Abstract End-tethered polyelectrolytes are widely used to modify substrate properties, particularly for lubrication or wetting. External stimuli, such as pH, salt concentration, or an electric field, can induce profound structural responses in weak polyelectrolyte brushes, which can be utilized to further tune substrate properties. We study the structure and electroresponsiveness of weak polyacid brushes using an inhomogeneous theory that incorporates both electrostatic and chain connectivity correlations at the Debye–Hückel level. Our calculation shows that a weak polyacid brush swells under the application of a negative applied potential, in agreement with recent experimental observation. We rationalize this behavior using a scaling argument that accounts for the effect of the surface charge. We also show that the swelling behavior has a direct influence on the differential capacitance, which can be modulated by the solvent quality, pH, and salt concentration. Graphical Abstract

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

Electrostatic forces for personnel restraints

The feasibility of utilizing electrostatic forces for personnel retention devices on exterior spacecraft surfaces was analyzed. The investigation covered: (1) determination of the state of the art; (2) analysis of potential adhesion surfaces; (3) safety considerations for personnel; (4) electromagnetic force field determination and its effect on spacecraft instrumentation; and (5) proposed advances to current technology based on documentation review, analyses, and experimental test data.

Ashby, N.↗
DOE OSTI2022

Excitation of long electrostatic solitary waves in ion beam neutralization process

Unusually long electrostatic solitary waves (ESWs) are discovered in a particle-in-cell simulation study of the process of ion beam neutralization by electron emission from a filament. These ESWs are long because the density perturbation responses to the potential wells created by the ESWs are very small. Notably, the density perturbation is small because the trapped (positive) and untrapped (negative) electron density perturbations nearly compensate each other because of a non-Maxwellian electron velocity distribution in the beam.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗