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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

LOKI

LOKI is a simulation code that models weakly-coupled plasma evolution using Eulerian kinetic models in four phase space dimensions. The code is useful to understand basic plasma nonlinear plasma physics phenomena - in particular, wave-particle and wave-wave resonances that occur in laser plasma interactions. LOKI can simulate fundamental physical process in low-density plasmas on a scale of hundreds of light wavelengths. It does so by solving the relativistic Vlasov and Valsov-Fokker-Planck differential transport equations describing the collision less and low-collisionality evolution of charged particles in electromagnetic fields in two configuration space and two velocity space dimensions. Two principle electromagnetic models are provided: electrostatic (Poisson's Equation) and electromagnetic (Maxwell's equations).

DIMITS, ANDRIS↗
DOE OSTI2024

Formation of field-induced breakdown precursors on metallic electrode surfaces

Understanding the underlying factors responsible for higher-than-anticipated local field enhancements required to trigger vacuum breakdown on pristine metal surfaces is crucial for the development of devices capable of withstanding intense operational fields. In this study, we investigate the behavior of nominally flat copper electrode surfaces exposed to electric fields of hundreds of MV/m. Our novel approach considers curvature-driven diffusion processes to elucidate the formation of sharp breakdown precursors. To do so, we develop a mesoscale finite element model that accounts for driving forces arising from both electrostatic and surface-tension-induced contributions to the free energy. Our findings reveal a dual influence: surface tension tends to mitigate local curvature, while the electric field drives mass transport toward regions of high local field density. This phenomenon can trigger the growth of sharper protrusions, ultimately leading to a rapid enhancement of local fields and, consequently, to a runaway growth instability. We delineate supercritical and subcritical regimes across a range of initial surface roughness. Our numerical results are in qualitative agreement with experimentally reported data, indicating the potential practical relevance of field-driven diffusion in the formation of breakdown precursors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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 OSTI2021

Accumulation-Type Ohmic van der Waals Contacts to Nearly Intrinsic WSe 2 Nanosheet-Based Channels: Implications for Field-Effect Transistors

We report the fabrication of ohmic van der Waals (vdW) contacts to nearly intrinsic WSe 2 nanosheet-based channels in field-effect transistors (FETs) using degenerately p-doped MoS2 (p + -MoS2) as a contact metal. We demonstrate that accumulation-type ohmic contacts and the high device performance are achievable without electrostatically gating the drain/source contact regions despite the nearly intrinsic nature of WSe 2 . Back-gated WSe 2 FETs with p + -MoS 2 bottom contacts (which screen the back-gate electric field in the drain/source regions) exhibit linear output characteristics, a high on/off ratio of 10 8 , and a high two-terminal field-effect mobility up to ~200 cm2 V –1 s –1 at room temperature. Our theoretical modeling reveals that the p + -MoS 2 /WSe 2 vdW junction behaves like a metal/semiconductor ohmic contact signified by a vanishingly thin space-charge region of ~1 nm on the p + -MoS 2 side and a substantial accumulation layer of free holes on the WSe 2 side, which is further verified by additional temperature-dependent and dual-gated measurements of WSe 2 FETs. We attribute the formation of accumulation-type ohmic contacts free of a Schottky barrier to the near absence of Fermi-level pinning at the vdW interface and the work function of p + -MoS 2 being larger than the ionization energy of WSe 2 . This study represents an important step toward achieving low-resistance ohmic contacts to two-dimensional (2D) semiconductors by eliminating the Fermi-level pinning effects, which is expected to have significant implications for next-generation 2D semiconductor-based nanoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Molecular simulation of liquid–vapor coexistence for NaCl: Full-charge vs scaled-charge interaction models

Scaled-charge models have been recently introduced for molecular simulations of electrolyte solutions and molten salts to attempt to implicitly represent polarizability. Although these models have been found to accurately predict electrolyte solution dynamic properties, they have not been tested for coexistence properties, such as the vapor pressure of the melt. In this work, we evaluate the vapor pressure of a scaled-charge sodium chloride (NaCl) force field and compare the results against experiments and a non-polarizable full-charge force field. The scaled-charge force field predicts a higher vapor pressure than found in experiments, due to its overprediction of the liquid-phase chemical potential. Reanalyzing the trajectories generated from the scaled-charge model with full charges improves the estimation of the liquid-phase chemical potential but not the vapor pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Predicted third-order sweet spots for phi-junction Josephson parametric amplifiers

Hybrid superconductor-semiconductor nanowire Josephson junctions exhibit skewed and phi-shifted current phase relations when an in-plane magnetic field is applied along the weak link's spin-orbit effective field direction. These junctions can have an asymmetric Josephson potential with odd-order nonlinearities. A dominant third-order nonlinearity can be achieved by tuning the magnetic field to a sweet spot. Sweet spots persist when higher order Josephson harmonics are included. This makes it possible to have a single Josephson junction dipole element with three-wave mixing capability, which is favorable for pump-efficient amplification. Electrostatic gate tunability of the semiconductor weak link can make it operable within an extended range of working frequencies, and the inclusion of micromagnets can facilitate near-zero magnetic field operation.

Reza, Tasnum [Univ. of Pittsburgh, PA (United Stat↗
DOE OSTI2023

Study of Cathode and Cavity Geometries in Electropolishing (EP): Electric Field Simulation

Niobium (Nb) superconducting radio frequency (SRF) cavities require electropolishing surface treatment to reach high acceleration gradient. EP performed in the plateau region of an I-V curve [1] leads to a smooth finish of the cavity surface including the equator surface. The equator surface is vital because a rough equator surface leads to premature quench and limit the cavity performance. Previous experimental work was performed to optimize EP parameters for low-beta (LB) 650 MHz Nb cavity [1]. It was found that different cathode surface areas vary the plateau onset voltage. A lower onset voltage was achieved for HB650 cavity with an enlarged cathode surface area. The aim of the study is to perform electrostatic and electrochemical simulation to understand the impact of both cavity geometry and cathodes. This report covers an initial result on electric field simulation performed with HB and LB 650 MHz cavities.

Loer, Bereket↗
DOE OSTI2020

Advanced modeling of field enhanced thermionic emission

Shaped emitters are of interest to a broad range of applications in vacuum electronic devices. In particular, thermionic energy converters (TECs) take advantage of shaped emitters to increase the local surface field, thereby extracting more current for a given cathode temperature and applied voltage. However, modeling these devices is challenging; Warp [J.-L. Vay, D. P. Grote, R. H. Cohen, and A. Friedman, Comput. Sci. Discov. 5, 014019 (2012)] is a fully 3D particle-in-cell code capable of handling a wide range of physics problems and is well suited to modeling TECs. Additionally, recent improvements to Warp have enabled the accurate modeling of emitters with arbitrary curved surfaces. Specifically, the inclusion of subgrid resolution for computing the electrostatic potential and the ability to apply mesh refinement for specific areas of interest allow for a more accurate solution to the fields on these surfaces. These improvements coupled with Warp’s ability to handle variable particle weights make it an ideal candidate for simulating these complex devices. In this paper, the authors study the applicability of different subgrid configurations for simulating shaped emission surfaces and field convergence for different mesh-refinement techniques. They then implement a custom weighting algorithm that allows for uniform sampling of emission surfaces with a large variation in the surface electric field. They then use this algorithm to study emission for curved emitters in both the field-enhancement regime and the space-charge regime.

Edelen, Jonathan P. (ORCID:0000000215180652)↗
DOE OSTI2025

Transient Terahertz Oscillations During Photoinduced Polarization Topology Reconfiguration in Ferroelectric Superlattices

Terahertz resonances embedded in crystalline heterostructures could close a spectral gap between conventional electronics and photonics while opening new windows on non-equilibrium lattice dynamics. We show that femtosecond optical screening of the depolarization field in epitaxial PbTiO3/SrTiO3 superlattices launches a collective polar mode that oscillates near 1 THz and coherently spans the entire mini-Brillouin zone. Wave-vector-resolved pump–probe X-ray diffraction resolves a nearly dispersion-less oscillation at 0.87 THz and 0.94 THz at the zone boundary and zone center, respectively, persisting for ~2.5 ps, corresponding to a weakly damped resonance. Dynamical phase-field simulations reveal the origin of the mode to mesoscopic rotation of closure-domain textures during the photo-excited transition from an unscreened to a screened electrostatic state. Varying the PbTiO3 and SrTiO3 ratio tunes the mode frequency continuously from 0.9 to 1.4 THz, providing a quantitative design rule for frequency-selectable THz oscillators in ferroelectric heterostructures. By coupling nanoscale polarization reconfiguration to long-wavelength coherent dynamics, this work establishes depolarization-field engineering to topology-driven THz functionality and expanding the landscape of collective lattice dynamics.

Sri Gyan, Deepankar [Univ. of Wisconsin, Madison, ↗
DOE OSTI2020

Controlled Nucleation and Stabilization of Ferroelectric Domain Wall Patterns in Epitaxial (110) Bismuth Ferrite Heterostructures

Ferroelectric domain walls, topological entities separating domains of uniform polarization, are promising candidates as active elements for nanoscale memories. In such applications, controlled nucleation and stabilization of domain walls are critical. In this work, using in situ transmission electron microscopy and phase-field simulations, a controlled nucleation of vertically oriented 109° domain walls in (110)-oriented BiFeO 3 (BFO) thin films is reported. In the switching experiment, reversed domains that are nucleated preferentially at the nanoscale edges of the “crest and sag” pattern-like electrode under external bias subsequently grow into a stable stripe configuration. In addition, when triangular pockets (with an in-plane polarization component) are present, these domain walls are pinned to form stable flux-closure domains. Phase field simulations show that i) field enhancement at the edges of the electrode causes site-specific domain nucleation, and ii) the local electrostatics at the domain walls drives the formation of flux closure domains, thus stabilizing the striped pattern, irrespective of the initial configuration. The results demonstrate how flux closure pinning can be exploited in conjunction with electrode patterning and substrate orientation to achieve a desired topological defect configuration. These insights constitute critical advancements in exploiting domain walls in next generation ferroelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Electric fields and potentials in condensed phases

The electric fields and potentials inside and at the interface of matter are relevant to many branches of physics, chemistry, and biology. Accurate quantification of these fields and/or potentials is essential to control and exploit chemical and physical transformations. Before we understand the response of matter to external fields, it is first important to understand the intrinsic interior and interfacial fields and potentials, both classically and quantum mechanically, as well as how they are probed experimentally. Here we compare and contrast, beginning with the hydrogen atom in vacuum and ending with concentrated aqueous NaCl electrolyte, both classical and quantum mechanical electric potentials and fields. Here, we make contact with experimental vibrational Stark, electrochemical, X-ray, and electron spectroscopic probes of these potentials and fields, outline relevant conceptual difficulties, and underscore the advantage of electron holography as a basis to better understand electrostatics in matter.

Kathmann, Shawn M.↗
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 OSTI2026

Space-Charge-Limited van der Waals Spin Transistor

Integrating semiconducting and magnetic materials could combine transistorlike operation with nonvolatility and enable architectures such as logic in memory. Here, in this work, we employ correlated electrical transport and scanning nitrogen-vacancy center magnetic imaging to elucidate a spin transistor concept that amalgamates vertical and lateral hopping transport inside a 2D antiferromagnetic semiconductor, mechanistically distinct from vertical tunneling devices. Our device, based on a monolayer-bilayer junction in CrSBr, displays giant, gate-tunable magnetoresistance driven by the dual action of electrostatic doping on space-charge-limited lateral conduction and interlayer exchange coupling. Moreover, we visualize a field-trainable, layer-sharing effect that selects between coherent or domain-wall reversal at the spin-flip transition, enabling multilevel, memristive conductance states. Our layer-dependent space charge mechanism for convergent electrical and magnetic control opens opportunities to address limitations in contemporary computing.

2-dimensional systems↗
DOE OSTI2022

Dynamic, Adaptive, Systems and Materials: Complex, Simple and Emergent Behaviors

This program has been funded by DoE/BES for twenty years. It has moved into and out of various subjects as it has developed, but it has retained its focus on complexity and complex systems. The project has evolved in the following way: Self-Assembly and Biomimetic Self-Assembly: All self-assembling systems depend upon a minimum of two types of interaction: a repulsion and an attraction. For the familiar molecular systems, attractive interactions are typically hydrogen bonds and electrostatic interactions. Repulsive interactions include steric effects, hydrophobic effects (in biological systems), and charge-charge repulsion. We have expanded this repertoire to include surface interactions, magnetic interactions, and others. I list these systems in the order in which we have explored them: i) A key emphasis in current work is in understanding how the movement of ions in a magnetic field (the Lorentz effect) interacts with catalytic systems. We have demonstrated that an acceleration in rate of reduction of CO 2 to CO can be accomplished by applying an external magnetic field. This acceleration is largely due to the application of the Lorentz effect on mass transport at the catalyst’s surface. ii) We have also extensively explored the influence of electrostatics, as exhibited in self-assembling systems, by tribocharging. iii) Another key system involves surface tension effects; examples include interactions between heavy particles floating at a liquid-air interface, and interacting by changes in surface area; interactions of bubbles and bubble rafts, behaviors of bubble trains in microfluidic networks, and behaviors of microorganisms in constraining environments. iv) This work has intentionally de-emphasized biological systems; but it does include some work on protein-ligand interactions and interactions among microorganisms. v) We have also explored applications of some of these effects, these explorations include bubble rafts as diffraction gratings, exploration of the structures that can be obtained by tribocharging and uses of these structures in exploring nucleation and melting of crystals. vi) Although not a major focus of this work, several other topics have emerged and offer opportunities for future work. These include the behavior of bubble trains and bubble rafts in microfluidic systems. A particularly interesting example is the formation of bubble trains that repeat in the alteration of large and small bubbles according to rules we do not presently understand, but are uniquely large-period oscillating systems. These systems offer a new route into understanding the instabilities of the type represented by oscillations. vii) We have also begun exploratory projects on magnetic levitation (especially to determine molecular density), and information storage (in molecules). Magnetic Levitation: Self-assembling and biomimetic systems require both attraction and repulsion. We have used electrostatics (tribocharging), interfacial free-energies (surface tension and related forces) and others. Potential uses include reconfigurable diffraction gratings and liquid lenses; exploration of mechanisms in tribocharging; tunneling in EGaIn junctions; and bubble trains (especially in micro-fluidic systems). Examples of systems representing these topics is included in the following papers: Complexity: Disks rotating at a water-air interface; Benard-Marangoni effects; Vortex-Crystals from spinning magnetic disks (Marangoni effects); EGaIn Electrode to study quantum tunneling; Self-Assembly of electrostatically-charged metallic spheres (electrets); Dynamically reconfigurable lens; Using computational designs of ligands for enzymes; Electrostatic self-assembly by tribocharging; Monodisperse bubble trains in microchannel systems; Inverted dripping faucet; Flames; Printing of micro-organisms to regenerate the “ink” of printing device; Using micro-organisms to move loads (“microoxen”); Motion of bacterial swarms near surfaces; Making monodisperse particles in microfluidic systems; Coding/decoding of information stored in droplet trains in microfluidic networks; Magnetic levitation; and Information storage. i) Tribocharging. The change in focus of this work on electrets from the fundamentals of charging to applications of these materials in studying self-assembly using electrostatic interactions. ii) Bubbles in Microchannels. The realization that systems of bubbles in microchannels represented a major opportunity to study complexity in a very tractable system, and the development of a semi-quantitative theory of this subject. iii) Flames. The growth of “flames” remains an exploratory subject for the research, although their currently relatively little active work involving it ongoing. iv) Systems with Microorganisms. The removal of work in biological systems from this project. Based on work supported in this program, we now have a significant project on the development of microfluidic tools for studying C. elegans (a nematode), but this work was not appropriate for a program focused on complexity, and we developed separate support for it. (It is, however, an example of successful seeding of a new area by BES.) The work on electrets has gone through a period in which a part of the program was the subject of a MURI; the focus of this work was to develop materials that did not charge electrostatically on friction or contact. The MURI is now over, and the work on dynamic self-assembly (supported by BES) is the major focus. “Flames” has also enjoyed synergistic support, in terms of a project supported by DARPA on flame suppression (in the absence of extinguishing agents, using acoustic and electrostatic interactions). This work was helpful in understanding some of the basics of flames, but is entirely distinct from the BES focus in complexity. A growing interest is in the Lorentz effect. The Lorentz effect is the force exerted on charged particles (electrons, ions, charged molecules) when they move through a perpendicular magnetic field. The Lorentz effect is almost ubiquitous in modern technology: examples of applications include electric motors, dynamos, cathode ray tubes, many batteries, and most systems that control electrical currents with magnetic forces. We have begun to explore the Lorentz effect in electrochemical systems and heterogeneous catalytic systems involving charged organic species and inorganic ions. This work is still at an early stage, but initial studies that Lorentz effects can be large when ions move through magnetic fields, or magnetic fields move in the presence of ions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electron-scale Magnetic Holes Generation Driven by Whistler-to-Bernstein Mode Conversion in Fully Kinetic Plasma Turbulence

Magnetic holes (MHs) are coherent structures characterized by a strong and localized magnetic field amplitude dip, commonly observed in the heliosphere. These structures come in different sizes, from magnetohydrodynamic to kinetic scales. Subion-scale MHs are usually sustained by an electron current vortex and exhibit a strong electron temperature anisotropy, with higher temperatures perpendicular to the background magnetic field. Magnetospheric multiscale observations (MMSs) have revealed electron-scale MHs to be ubiquitous in the turbulent Earth’s magnetosheath and the solar wind, potentially playing an important role in the energy cascade and dissipation. Despite abundant observations, the origin of electron-scale MHs is still unclear and debated. In this work, we use fully kinetic simulations to investigate the role of plasma turbulence in generating electron-scale MHs. We find that the turbulence spontaneously produces electron-scale MHs via the following mechanism: first, large-scale turbulent velocity shears produce regions with high electron temperature anisotropy; these localized regions become unstable, generating oblique electron-scale whistler waves; as they propagate over the inhomogeneous turbulent background, whistler fluctuations develop an electrostatic component, turning into Bernstein-like modes; the strong electrostatic fluctuations produce current filaments that merge into an electron-scale current vortex; the resulting electron vortex locally reduces the magnetic field amplitude, finally evolving into an electron-scale MH. We show that MHs generated by this mechanism have properties consistent with MMSs and nontrivial kinetic features with a “mushroom”-shaped electron velocity distribution function. Our results have potential implications for understanding the formation and occurrence of electron-scale MHs in astrophysical turbulent and space environments, such as the Earth’s magnetosheath and the solar wind.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Condensed Phase Water Molecular Multipole Moments from Deep Neural Network Models Trained on Ab Initio Simulation Data

Ionic solvation phenomena in liquids involve intense interactions in the inner solvation shell. For interactions beyond the first shell, the ion–solvent interaction energies result from the sum of many smaller-magnitude contributions that can still include polarization effects. Deep neural network (DNN) methods have recently found wide application in developing efficient molecular models that maintain near-quantum accuracy. In this work, we extend the DeePMD-kit code to produce accurate molecular multipole moments in the bulk and near interfaces. The new method is validated by comparing the DNN moments with those generated by ab initio simulations. The moments are used to compute the electrostatic potential at the center of a molecular-sized hydrophobic cavity in water. The results show that the fields produced by the DNN models are in quantitative agreement with the AIMD-derived values. These efficient methods will open the door to more accurate solvation models for large solutes such as proteins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Anticathode effect on multimodal azimuthal oscillations in electron beam generated E×B plasma

Electron beam (e-beam) generated plasmas with applied crossed electric and magnetic (⁠E x B⁠) fields are promising for low-damage (gentle) material processing. However, these plasmas can be subject to the formation of plasma non-uniformities propagating in the ⁠E x B direction. These rotating plasma structures (or “spokes”) enhance the transport of charged species across the magnetic field, which can harm the gentle processing capability of the plasma. In this work, we investigate the role of electrostatically active boundaries on the spoke formation by incorporating a variable bias conducting boundary (known as an anticathode) placed on the axially opposite side of the cathode. Our findings indicate azimuthal mode suppression occurs when the anticathode is electron collecting. Furthermore, we show selective azimuthal mode suppression by biasing the anticathode to an intermediate potential between the cathode and anode potentials. In conclusion, these findings suggest a link between the axial electron confinement in the e-beam generated plasma and azimuthally propagating plasma structure formation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗