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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Effect of the electrostatic surface potential on the oligomerization of full-length human recombinant prion protein at single-molecule level

The electrostatic surface potential (ESP) of prion oligomers has critical influences on the aggregating processes of the prion molecules. The atomic force microscopy (AFM) and structural simulation were combined to investigate the molecular basis of the full-length human recombinant prion oligomerization on mica surfaces. The high resolution non-intrusive AFM images showed that the prion oligomers formed different patterns on mica surfaces at different buffer pH values. The basic binding units for the large oligomers were determined to be prion momoners (Ms), dimers (Ds), and trimers (Ts). The forming of the D and T units happened through the binding of hydrophobic β-sheets of the M units. In contrast, the α-helices of these M, D, and T units were the binding areas for the formation of large oligomers. At pH 4.5, the binding units M, D, and T showed clear polarized ESP distributions on the surface domains, while at pH 7.0, they showed more evenly distributed ESPs. Based on the conformations of oligomers observed from AFM images, the D and T units were more abundantly on mica surface at pH 4.5 because the ESP re-distribution of M units helped to stabilize these larger oligomers. The amino acid side chains involved in the binding interfaces were stabilized by hydrogen bonds and electrostatic interactions. The detailed analysis of the charged side chains at pH 4.5 indicated that the polarized ESPs induced the aggregations among M, D, and T to form larger oligomers. Therefore, the hydrogen bonds and electrostatic interactions worked together to form the stabilized prion oligomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory

We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials (ESPs) obtained from quantum mechanical (QM) calculations within the linear response theory. This parallels the conventional approach of fitting atomic charges based on electrostatic potentials from the electron density. Our ESP fitting is combined with the induced dipole model under the perturbation of uniform external electric fields of all orientations. QM calculations for the linear response to the external electric fields are used as input, fully consistent with the induced dipole model, which itself is a linear response model. The orientation of the uniform external electric fields is integrated in all directions. The integration of orientation and QM linear response calculations together makes the fitting results independent of the orientations and magnitudes of the uniform external electric fields applied. Another advantage of our method is that QM calculation is only needed once, in contrast to the conventional approach, where many QM calculations are needed for many different applied electric fields. The molecular polarizabilities obtained from our method show comparable accuracy with those from fitting directly to the experimental or theoretical molecular polarizabilities. Since ESP is directly fitted, atomic polarizabilities obtained from our method are expected to reproduce the electrostatic interactions better. Our method was used to calculate both transferable atomic polarizabilities for polarizable molecular mechanics’ force fields and nontransferable molecule-specific atomic polarizabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Accelerated steady-state electrostatic particle-in-cell simulation of Langmuir probes

First-principles particle-in-cell (PIC) simulation is a powerful tool for understanding plasma behavior, but this power often comes at great computational expense. Artificially reducing the ion/electron mass ratio is a time-honored practice to reduce simulation costs. Usually, this is a severe approximation. However, for steady-state collisionless, electrostatic (Vlasov–Poisson) systems, the solution with reduced mass ratio can be scaled to the solution for the real mass ratio, with no approximation. This “scaled mass” method, which works with already-existing PIC codes, can reduce the computation time for a large class of electrostatic PIC simulations by the square root of the mass ratio. The particle distributions of the resulting steady state must be trivially rescaled to yield the true distributions, but the self-consistent electrostatic field is independent of the mass ratio. This method is equivalent to “numerical timestepping,” an approach that evolves electron and ion populations with different time steps. Numerical timestepping can be viewed as a special case of the speed-limited PIC (SLPIC) method, which is not restricted to steady-state phenomena. Although the scaled-mass approach is simplest, numerical timestepping and SLPIC more easily generalize to include other effects, such as collisions. The equivalence of these new approaches is demonstrated by applying them to simulate a cylindrical Langmuir probe in electron–argon plasma, speeding up simulation by two orders of magnitude. Methods such as SLPIC can therefore play an invaluable role in interpreting probe measurements by including geometric effects, collisions, secondary emission, and non-Maxwellian distributions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A deep potential model with long-range electrostatic interactions

Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make molecular simulations with the accuracy of quantum mechanical density functional theory possible at a cost only moderately higher than that of empirical force fields. However, the majority of these models lack explicit long-range interactions and fail to describe properties that derive from the Coulombic tail of the forces. To overcome this limitation, we extend the DP model by approximating the long-range electrostatic interaction between ions (nuclei + core electrons) and valence electrons with that of distributions of spherical Gaussian charges located at ionic and electronic sites. The latter are rigorously defined in terms of the centers of the maximally localized Wannier distributions, whose dependence on the local atomic environment is modeled accurately by a deep neural network. In the DP long-range (DPLR) model, the electrostatic energy of the Gaussian charge system is added to short-range interactions that are represented as in the standard DP model. The resulting potential energy surface is smooth and possesses analytical forces and virial. Missing effects in the standard DP scheme are recovered, improving on accuracy and predictive power. By including long-range electrostatics, DPLR correctly extrapolates to large systems the potential energy surface learned from quantum mechanical calculations on smaller systems. We illustrate the approach with three examples: the potential energy profile of the water dimer, the free energy of interaction of a water molecule with a liquid water slab, and the phonon dispersion curves of the NaCl crystal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Scaling relations for a neutron yield in a plasma with inertial electrostatic confinement

We discuss the possibilities of producing a high-power source of thermonuclear neutrons under inertial electrostatic confinement of a plasma in the process of periodic oscillations of hydrogen isotope nuclei in the field of a virtual cathode of an electrostatic trap. The investigations are performed using analytical scaling relations, which explicitly give the dependence of a neutron yield on the electrostatic trap parameters under various operating conditions. (paper)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Cardiac myosin activation with 2-deoxy-ATP via increased electrostatic interactions with actin

The naturally occurring nucleotide 2-deoxy-adenosine 5'-triphosphate (dATP) can be used by cardiac muscle as an alternative energy substrate for myosin chemomechanical activity. We and others have previously shown that dATP increases contractile force in normal hearts and models of depressed systolic function, but the structural basis of these effects has remained unresolved. In this work, we combine multiple techniques to provide structural and functional information at the angstrom-nanometer and millisecond time scales, demonstrating the ability to make both structural measurements and quantitative kinetic estimates of weak actin–myosin interactions that underpin sarcomere dynamics. Exploiting dATP as a molecular probe, we assess how small changes in myosin structure translate to electrostatic-based changes in sarcomere function to augment contractility in cardiac muscle. Through Brownian dynamics simulation and computational structural analysis, we found that deoxy-hydrolysis products [2-deoxy-adenosine 5′-diphosphate (dADP) and inorganic phosphate (Pi)] bound to prepowerstroke myosin induce an allosteric restructuring of the actin-binding surface on myosin to increase the rate of cross-bridge formation. We then show experimentally that this predicted effect translates into increased electrostatic interactions between actin and cardiac myosin in vitro. Finally, using small-angle X-ray diffraction analysis of sarcomere structure, we demonstrate that the proposed increased electrostatic affinity of myosin for actin causes a disruption of the resting conformation of myosin motors, resulting in their repositioning toward the thin filament before activation. The dATP-mediated structural alterations in myosin reported here may provide insight into an improved criterion for the design or selection of small molecules to be developed as therapeutic agents to treat systolic dysfunction.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Electrostatic shape control of a charged molecular membrane from ribbon to scroll

Bilayers of amphiphiles can organize into spherical vesicles, nanotubes, planar, undulating, and helical nanoribbons, and scroll-like cochleates. These bilayer-related architectures interconvert under suitable conditions. Here, a charged, chiral amphiphile (palmitoyl-lysine, C 16 -K 1 ) is used to elucidate the pathway for planar nanoribbon to cochleate transition induced by salt (NaCl) concentration. In situ small- and wide-angle X-ray scattering (SAXS/WAXS), atomic force and cryogenic transmission electron microscopies (AFM and cryo-TEM) tracked these transformations over angstrom to micrometer length scales. AFM reveals that the large length (L) to width (W) ratio nanoribbons (L/W > 10) convert to sheets (L/W → 1) before rolling into cochleates. Furthermore, a theoretical model based on electrostatic and surface energies shows that the nanoribbons convert to sheets via a first-order transition, at a critical Debye length, with 2 shallow minima of the order of thermal energy at L/W >> 1 and at L/W = 1. SAXS shows that interbilayer spacing ( D ) in the cochleates scales linearly with the Debye length, and ranges from 13 to 35 nm for NaCl concentrations from 100 to 5 mM. Theoretical arguments that include electrostatic and elastic energies explain the membrane rolling and the bilayer separation–Debye length relationship. These models suggest that the salt-induced ribbon to cochleate transition should be common to all charged bilayers possessing an intrinsic curvature, which in the present case originates from molecular chirality. Our studies show how electrostatic interactions can be tuned to attain and control cochleate structures, which have potential for encapsulating, and releasing macromolecules in a size-selective manner.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Electrostatically driven pattern formation in mixed charged–neutral multicomponent elastic membranes

Multicomponent crystalline and amorphous elastic shells exhibit heterogeneous surface patterns that provide distinctive functionalities in cellular environments. Such patterning typically arises from the competition between short-range attractive and long-range repulsive interactions in membranes. Here, we demonstrate that the intrinsic competition between electrostatic repulsion and elastic deformation is sufficient to drive spontaneous surface patterning in elastic shells, requiring no additional attractive interactions. Using numerical simulations, we demonstrate pattern formation in mechanically homogeneous membranes with heterogeneous surface charge composition across different topologies, including spheres, discs, and flat periodic membranes. We also examine patterns in crystalline and amorphous shells of coassembled charged and neutral components with different bending rigidities. At low charge fraction, discrete charged surface domains form. At intermediate charge fraction, the competition between electrostatics and elasticity leads to elongated domains (rods) of the charged component, which results in lamellar patterns at nearly equal fraction of the charged and neutral components. At high charge fraction, nanodomains of the neutral component form. Amorphous shells exhibit similar progressions but with disordered structures rather than ordered lamellar patterns. These pattern morphologies are observed in both the closed shells and flat membranes. As salt concentration increases, all patterns coarsen due to the screening of electrostatic interactions.

charge heterogeneity↗
DOE OSTI2024

Role of electrostatic perturbation on kinetic resistive wall mode with application to spherical tokamak

Abstract A more complete non-perturbative magnetohydrodynamic (MHD)-kinetic hybrid formulation is developed by including the perturbed electrostatic potential δφ in the particle Lagrangian. The fluid-like counter-parts of the hybrid equations, in the Chew-Goldberger-Low high-frequency limit, are also derived and utilized to test the new toroidal implementation in the MARS-K code. Application of the updated non-perturbative hybrid model for a high- β spherical tokamak plasma in MAST finds that the perturbed electrostatic potential generally plays a minor role in the n = 1 ( n is the toroidal mode number) resistive wall mode instability. The effect of δφ is largely destabilizing, with the growth rate of the instability increased by several (up to 20) percent as compared to the case without including δφ . A similar relative change is also obtained for the kinetic-induced resonant field amplification effect at high- β in the MAST plasma considered. The updated capability of the MARS-K code allows quantitative exploration of drift kinetic effects on various MHD instabilities and the antenna-driven plasma response where the electrostatic perturbation, coupled to magnetic perturbations, may play important roles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Role of electrostatic fluctuations in doped semiconductors upon the transition from band to hopping conduction (by the example of p-Ge:Ga)

The electrostatic model of ionization equilibrium between hydrogen-like acceptors and v-band holes in crystalline covalent p-type semiconductors is developed. The range of applicability of the model is the entire insulator side of the insulator–metal (Mott) phase transition. The density of the spatial distribution of acceptor- and donor-impurity atoms and holes over a crystal was assumed to be Poissonian and the fluctuations of their electrostatic potential energy, to be Gaussian. The model takes into account the effect of a decrease in the energy of affinity of an ionized acceptor to a v-band hole due to Debye–Hückel ion screening by both free v-band holes and localized holes hopping over charge states (0) and (–1) of acceptors in the acceptor band. All donors are in charge state (+1) and are not directly involved in the screening, but ensure the total electroneutrality of a sample. In the quasiclassical approximation, analytical expressions for the root-mean-square fluctuation of the v-band hole energy W{sub p} and effective acceptor bandwidth W{sub a} are obtained. In calculating W{sub a}, only fluctuations caused by the Coulomb interaction between two nearest point charges (impurity ions and holes) are taken into account. It is shown that W{sub p} is lower than W{sub a}, since electrostatic fluctuations do not manifest themselves on scales smaller than the average de Broglie wavelength of a free hole. The delocalization threshold for v-band holes is determined as the sum of the diffusive-percolation threshold and exchange energy of holes. The concentration of free v-band holes is calculated at the temperature T{sub j} of the transition from dc band conductivity to conductivity implemented via hopping over acceptor states, which is determined from the virial theorem. The dependence of the differential energy of the thermal ionization of acceptors at the temperature 3T{sub j}/2 on their concentration N and degree of compensation K (the ratio between the donor and acceptor concentrations) is determined. Good quantitative agreement between the results of the calculation and data on the series of neutron transmutation doped p-Ge samples is obtained up to the Mott transition without using any fitting parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Application of the Donkin Formula in the Theory of Electrostatic Prisms

An electrostatic prism is an electron- and ion-optical device that transforms a parallel input beam of charged particles into a parallel output beam that is deflected by an angle dependent on the energy of a charged particle beam. The principle of similarity of trajectories for electric fields that are homogeneous in Euler terms provides perfect optical properties of electrostatic prisms when the fields with zero power of homogeneity are used. It is shown that the Donkin formula for 3D homogeneous harmonic functions makes it possible to employ analytical expressions using homogeneous electric potentials of a zero power. A few examples of electrostatic prisms are calculated using the Donkin formula.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A guide on modeling electrostatics of semiconductor detectors in COMSOL Multiphysics ® for DRiFT

Adding a new semiconductor detector into the detector response function toolkit (DRiFT) requires a model of the electric potential and the electric field. To get an accurate electrostatics model, the geometry of the detector should be modeled as closely to the real geometry as feasible, including the semiconductor materials, doping layers and concentrations, and contacts. Since the electric field and potential are used to calculate the induced signal, the results of the detector response functions are largely influenced by the electrostatics models. Initial electrostatics models were completed using Silvaco, however, this document provides guidance on using COMSOL Mulitphysics ® (COMSOL) to model the detectors to give users additional flexibility. Guidance on using COMSOL and its user interface are mostly left out of this document, but best practices for geometry, modeling methods, and data format/exporting are included to help users generate models that are compatible with DRiFT, prevents bugs, issues, and inaccuracies during charge collection calculations. The following summary provides an overview of the document.

42 ENGINEERING↗
DOE OSTI2018

Electrostatically actuated encased cantilevers

Background: Encased cantilevers are novel force sensors that overcome major limitations of liquid scanning probe microscopy. By trapping air inside an encasement around the cantilever, they provide low damping and maintain high resonance frequencies for exquisitely low tip-sample interaction forces even when immersed in a viscous fluid. Quantitative measurements of stiffness, energy dissipation and tip-sample interactions using dynamic force sensors remain challenging due to spurious resonances of the system. Results: We demonstrate for the first time electrostatic actuation with a built-in electrode. Solely actuating the cantilever results in a frequency response free of spurious peaks. We analyze static, harmonic, and sub-harmonic actuation modes. Sub-harmonic mode results in stable amplitudes unaffected by potential offsets or fluctuations of the electrical surface potential. Here in this paper, we present a simple plate capacitor model to describe the electrostatic actuation. The predicted deflection and amplitudes match experimental results within a few percent. Consequently, target amplitudes can be set by the drive voltage without requiring calibration of optical lever sensitivity. Furthermore, the excitation bandwidth outperforms most other excitation methods. Conclusion: Compatible with any instrument using optical beam deflection detection electrostatic actuation in encased cantilevers combines ultra-low force noise with clean and stable excitation well-suited for quantitative measurements in liquid, compatible with air, or vacuum environments.

42 ENGINEERING↗
NASA NTRS2014

A Feasability Study of the Wheel Electrostatic Spectrometer

Mars rover missions rely on time-consuming, power-exhausting processes to analyze the Martian regolith. A low power electrostatic sensor in the wheels of a future Mars rover could be used to quickly determine when the rover is driving over a different type of regolith. The Electrostatics and Surface Physics Laboratory at NASA's Kennedy Space Center developed the Wheel Electrostatic Spectrometer as a feasibility study to investigate this option. In this paper, we discuss recent advances in this technology to increase the repeatability of the tribocharging experiments, along with supporting data. In addition, we discuss the development of a static elimination tool optimized for Martian conditions.

Tribocharging↗
NASA NTRS2011

Monitoring Mars for Electrostatic Disturbances

The DSN radio telescope DSS-13 was used to monitor Mars for electrostatic discharges from 17 February to 11 April, 2010, and from 19 April to 4 May, 2011, over a total of 72 sessions. Of these sessions, few showed noteworthy results and no outstanding electrostatic disturbances were observed on Mars from analyzing the kurtosis of radio emission from Mars. Electrostatic discharges on mars were originally detected in June of 2006 by Ruf et al. using DSS-13. he kurtosis (normalized fourth moment of the electrical field strength) is sensitive to non-thermal radiation. Two frequencies bands, either 2.4 and 8.4 GHz or 8.4 and 32 GHz were used. The non-thermal radiation spectrum should have peaks at the lowest three modes of the theoretical Schumann Resonances of Mars. The telescope was pointed away from Mars every 5 minutes for 45 seconds to confirm if Mars was indeed the sources of any events. It was shown that by including a down-link signal in one channel and by observing when the kurtosis changed as the telescope was pointed away from the source that the procedure can monitor Mars without the need of extra equipment monitoring a control source.

electrostatic discharges↗
NASA NTRS2018

Electrostatic Precipitation for Cleaning Mars Atmospheric ISRU Intakes

Future Mars ISRU atmospheric intakes are estimated to ingest several hundred grams of dust over their lifetime. The Electrostatics and Surface Physics Laboratory at NASA's Kennedy Space Center is developing a dust removal system based on a mature terrestrial technology - electrostatic precipitation. In this technology, a high voltage and grounded collection electrode create a corona discharge which charges particles in a dust-laden flow. The resulting electric field between the high voltage and collection electrodes drive the charged particles toward the collection electrode. This paper presents the design of the electrostatic precipitator and preliminary results.

Precipitator↗
NASA NTRSDate not supplied

Electrostatic Regolith Interaction Experiment (ERIE) Electrometer Instrument Development

The Electrostatic Regolith Interaction Experiment (ERIE) is a joint venture between the University of Central Florida (UCF) Center for Microgravity Research (CMR) and the NASA Kennedy Space Center (KSC) Electrostatics and Surface Physics Laboratory (ESPL) seeking to examine charged dust grain behavior in a microgravity environment. Two separate systems have been combined for this suborbital flight experiment: the COLLisions Into Dust Experiment (COLLIDE) developed by the UCF CMR and the Wheel Electrostatic Spectrometer (WES) developed by the NASA KSC ESPL. This combination will advance the understanding of the natural and induced charged grain behavior on the Moon, asteroids, and other low gravity bodies comprised of charged dust particles.

Electrostatics↗
NASA NTRSDate not supplied

Design of Electrostatic Dust Lofting Suborbital Flight Experiment Examining Photoionization under Lunar Gravity

Dust on the lunar surface electrostatically charges due to the plasma environment surrounding the Moon, causing grains to become lofted and adhere to nearby surfaces including landers and astronauts. Studying the behaviors of these charged particles in the lunar environment is essential to plan around the deleterious effects of dust to future Moon missions. Models attempt to predict the amount of dust loading that can be expected in many of these scenarios, but they require experimental validation to be predictive. This physics cannot be fully studied on Earth due to the six times larger gravitational force obscuring the electrostatic interactions, so it is necessary to run experiments in a more relevant environment, including vacuum and near-lunar gravitational effects. An experiment has been designed to fly on the Lunar Gravity Acceleration (LGA) mission aboard the Blue Origin New Shepard suborbital rocket. This experiment will perform photoionization charging of lunar regolith simulant grains under the illumination of an ultraviolet (UV) source. As a result, the charged grains will then electrostatically repel one another and loft in the reduced gravity environment; their trajectories will be imaged via a high-speed camera. Preliminary laboratory results influencing the design of this experiment will be presented, including characterization of several UV sources, measurements of photoionization currents under various vacuum conditions, and examination of lunar simulant dust lofting under terrestrial gravity. Results from this flight will be compared with ground-based testing and the laboratory results outlined above to examine the dependence on gravity and will be fed into the dust charging and lofting models currently under development.

electrostatics↗