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DOE OSTI2024

Influence of the Dielectric Constant on the Ionic Current Rectification of Bipolar Nanopores

In this paper, we investigate how the dielectric constant, ϵ, of an electrolyte solvent influences the current rectification characteristics of bipolar nanopores. It is well recognized that bipolar nanopores with two oppositely charged regions rectify current when exposed to an alternating electric potential difference. Here, we consider dilute electrolytes with NaCl only and with a mixture of NaCl and charged nanoparticles. These systems are studied using two levels of description, all-atom explicit water molecular dynamics (MD) simulations and coarse-grained implicit solvent MD simulations. The charge density and electric potential profiles and current-voltage relationship predicted by the implicit solvent simulations with ϵ = 11.3 show good agreement with the predictions from the explicit water simulations. Under nonequilibrium conditions, the predictions of the implicit solvent simulations with a dielectric constant closer to the one of bulk water are significantly different from the predictions obtained with the explicit water model. Further, these findings are closely aligned with experimental data on the dielectric constant of water when confined to nanometric spaces, which suggests that ϵ decreases significantly compared to its value in the bulk. Moreover, the largest electric current rectification is observed in systems containing nanoparticles when ϵ = 78.8. Using enhanced sampling, we have shown that this larger rectification arises from the presence of a significantly deeper minimum in the free energy of the system with a larger ϵ, and when a negative voltage bias is applied. Since implicit solvent models and mean-field continuum theories are often used to design Janus membranes based on bipolar nanopores, this work highlights the importance of properly accounting for the effects of confinement on the dielectric constant of the electrolyte solvent. The results presented here indicate that the dielectric constant in implicit solvent simulations may be used as an adjustable parameter to approximately account for the effects of nanometric confinement on aqueous electrolyte solvents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Navigating the Noise: Bringing Clarity to ML Parameterization Design With O $\boldsymbol{\mathcal{O}}$(100) Ensembles

Abstract Machine‐learning (ML) parameterizations of subgrid processes (here of turbulence, convection, and radiation) may one day replace conventional parameterizations by emulating high‐resolution physics without the cost of explicit simulation. However, uncertainty about the relationship between offline and online performance (i.e., when integrated with a large‐scale general circulation model) hinders their development. Much of this uncertainty stems from limited sampling of the noisy, emergent effects of upstream ML design decisions on downstream online hybrid simulation. Our work rectifies the sampling issue via the construction of a semi‐automated, end‐to‐end pipeline for size ensembles of hybrid simulations, revealing important nuances in how systematic reductions in offline error manifest in changes to online error and online stability. For example, removing dropout and switching from a Mean Squared Error to a Mean Absolute Error loss both reduce offline error, but they have opposite effects on online error and online stability. Other design decisions, like incorporating memory, converting moisture input from specific humidity to relative humidity, using batch normalization, and training on multiple climates do not come with any such compromises. Finally, we show that ensemble sizes of may be necessary to reliably detect causally relevant differences online. By enabling rapid online experimentation at scale, we can empirically settle debates regarding subgrid ML parameterization design that would have otherwise remained unresolved in the noise.

Lin, Jerry [Department of Earth System Sciences Un↗

DOE OSTI2025

Tunable reciprocal and nonreciprocal contributions to 1D Coulomb drag

Coulomb drag is a powerful tool to study interactions in coupled low-dimensional systems. Historically, Coulomb drag has been attributed to a frictional force arising from momentum transfer whose direction is dictated by the current flow. In the absence of electron-electron correlations, treating the Coulomb drag circuit as a rectifier of noise fluctuations yields similar conclusions about the reciprocal nature of Coulomb drag. In contrast, recent findings in one-dimensional systems have identified a nonreciprocal contribution to Coulomb drag that is independent of the current flow direction. In this work, we present Coulomb drag measurements between vertically coupled GaAs/AlGaAs quantum wires separated vertically by a hard barrier only 15 nm wide, where both reciprocal and nonreciprocal contributions to the drag signal are observed simultaneously, and whose relative magnitudes are temperature and gate tunable. Our study opens up the possibility of studying the physical mechanisms behind the onset of both Coulomb drag contributions simultaneously in a single device, ultimately leading to a better understanding of Luttinger liquids in multi-channel wires and paving the way for the creation of energy harvesting devices.

Coulomb Drag↗

DOE OSTI2021

Nanodevices engineering and spin transport properties of MnBi2Te4 monolayer

Abstract Two-dimensional (2D) magnetic materials are essential for the development of the next-generation spintronic technologies. Recently, layered van der Waals (vdW) compound MnBi 2 Te 4 (MBT) has attracted great interest, and its 2D structure has been reported to host coexisting magnetism and topology. Here, we design several conceptual nanodevices based on MBT monolayer (MBT-ML) and reveal their spin-dependent transport properties by means of the first-principles calculations. The pn -junction diodes and sub-3-nm pin -junction field-effect transistors (FETs) show a strong rectifying effect and a spin filtering effect, with an ideality factor n close to 1 even at a reasonably high temperature. In addition, the pip - and nin -junction FETs give an interesting negative differential resistive (NDR) effect. The gate voltages can tune currents through these FETs in a large range. Furthermore, the MBT-ML has a strong response to light. Our results uncover the multifunctional nature of MBT-ML, pave the road for its applications in diverse next-generation semiconductor spin electric devices.

Chemistry↗

DOE OSTI2022

A soil-inspired dynamically responsive chemical system for microbial modulation

Interactions between the microbiota and their colonized environments mediate critical pathways from biogeochemical cycles to homeostasis in human health. Here, in this study, we report a soil-inspired chemical system that consists of nanostructured minerals, starch granules and liquid metals. Fabricated via a bottom-up synthesis, the soil-inspired chemical system can enable chemical redistribution and modulation of microbial communities. We characterize the composite, confirming its structural similarity to the soil, with three-dimensional X-ray fluorescence and ptychographic tomography and electron microscopy imaging. We also demonstrate that post-synthetic modifications formed by laser irradiation led to chemical heterogeneities from the atomic to the macroscopic level. The soil-inspired material possesses chemical, optical and mechanical responsiveness to yield write-erase functions in electrical performance. The composite can also enhance microbial culture/biofilm growth and biofuel production in vitro. Finally, we show that the soil-inspired system enriches gut bacteria diversity, rectifies tetracycline-induced gut microbiome dysbiosis and ameliorates dextran sulfate sodium-induced rodent colitis symptoms within in vivo rodent models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Energy-efficient Mott activation neuron for full-hardware implementation of neural networks

To circumvent the von Neumann bottleneck, substantial progress has been made towards in-memory computing with synaptic devices. However, compact nanodevices implementing non-linear activation functions are required for efficient full-hardware implementation of deep neural networks. Here, in this work, we present an energy-efficient and compact Mott activation neuron based on vanadium dioxide and its successful integration with a conductive bridge random access memory (CBRAM) crossbar array in hardware. The Mott activation neuron implements the rectified linear unit function in the analogue domain. The neuron devices consume substantially less energy and occupy two orders of magnitude smaller area than those of analogue complementary metal–oxide semiconductor implementations. The LeNet-5 network with Mott activation neurons achieves 98.38% accuracy on the MNIST dataset, close to the ideal software accuracy. We perform large-scale image edge detection using the Mott activation neurons integrated with a CBRAM crossbar array. Our findings provide a solution towards large-scale, highly parallel and energy-efficient in-memory computing systems for neural networks.

electrical and electronic engineering↗

DOE OSTI2026

A cryogenic near-field thermal diode leveraging superconducting phase transitions

Control of charge and heat transport is essential for computing and thermal management technologies. Recent work with superconducting materials has shown rectified electrical supercurrents near liquid helium temperatures. However, despite large theoretical interest and expected impact on quantum technologies, no experiments have demonstrated control of nanoscale radiative heat currents at cryogenic temperatures. Here we study photon-mediated thermal transport in nanogaps between niobium and gold. Using novel scanning calorimetric probes and nanofabricated devices, we reveal a ~20-fold suppression of radiative heat transport, when niobium transitions from the metallic to the superconducting state. Taking advantage of this effect, we also demonstrate a niobium-based cryogenic thermal diode with a heat rectification ratio of 70%. As a result, the experimental techniques and advances presented here will enable studying nanoscale thermal transport in quantum materials and advancing thermal management of superconducting devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Directional self-locomotion of active droplets enabled by nematic environment

Active matter comprised of self-propelled interacting units holds a major promise for the extraction of useful work from its seemingly chaotic dynamics. Streamlining active matter is especially important at microscale, where the viscous forces prevail over inertia and transport requires a non-reciprocal motion. Here we report that microscopic active droplets representing aqueous dispersions of swimming bacteria Bacillus subtilis become unidirectionally motile when placed in an inactive nematic liquid crystal medium. Random motion of bacteria inside the droplet is rectified into a directional self-locomotion of the droplet by the polar director structure that the droplet creates in the surrounding nematic through anisotropic molecular interactions at its surface. Droplets without active swimmers show no net displacement. The trajectory of the active droplet can be predesigned by patterning the molecular orientation of the nematic. As a result, the effect demonstrates that broken spatial symmetry of the medium can be the reason for and the means to control directional microscale transport.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Visualization of bulk and edge photocurrent flow in anisotropic Weyl semimetals

Materials that rectify light into current in their bulk are desired for optoelectronic applications. In Weyl semimetals that break inversion symmetry, bulk photocurrents may arise due to nonlinear optical processes that are enhanced near the Weyl nodes. However, the photoresponse of these materials is commonly studied by scanning photocurrent microscopy, which convolves the effects of photocurrent generation and collection. Here we directly image the photocurrent flow inside the type-II Weyl semimetals WTe 2 and TaIrTe 4 using high-sensitivity quantum magnetometry with nitrogen-vacancy centre spins. We elucidate a mechanism for bulk photocurrent generation, which we call the anisotropic photothermoelectric effect, where unequal thermopowers along different crystal axes drive intricate circulations of photocurrent around the photoexcitation. Using overlapping scanning photocurrent microscopy and magnetic imaging at the interior and edges of the sample, we visualize how the anisotropic photothermoelectric effect stimulates the long-range photocurrent collected in our WTe 2 and TaIrTe 4 devices through the Shockley–Ramo mechanism. Furthermore, our results highlight a widely relevant source of current flow and will inspire photodetectors that utilize bulk materials with thermoelectric anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Impedance sources (Z sources) with inherent fault protection for resilient and fire-free electricity grids

Modern societies would not survive without electricity and at the same time electrical faults could cause and have caused many catastrophes—mainly deadly fires—to our societies. There are two types of electricity sources: the voltage source such as generators, charged batteries and capacitors, and the current source such as charged inductors, current-regulated rectifiers, and superconducting magnetic energy storage. An “ideal” voltage source—that is often-sought-or-intentionally engineered—generates a constant voltage irrespective of its load current, and an “ideal” current source injects a constant current irrespective of its load voltage. However, two problems exist: (1) voltage or current sources do not represent many emerging natural/renewable energy sources such as wind turbine generators, photovoltaic cells, and fuel cells, whose output voltage and current are strongly dependent on each other, and (2) a short-circuit fault to an artificially-made and controlled “ideal” voltage source or an open-circuit fault to an “ideal” current source can cause catastrophic failures of the source itself and its surrounding circuits due to large (theoretically infinite) short-circuit current or open-circuit voltage. Here we introduce an impedance source concept to represent, characterize, and model those electricity sources whose output voltage and current are strongly dependent on each other. First, we found that many electric sources with no feedback (or active) control of their output voltage and/or current are a natural impedance source with inherent fault protection at short-circuit or open-circuit faults. Second, any electrical source can be artificially controlled to mimic a natural impedance source. Finally, we show how to apply natural impedance sources and nature-mimicking artificially-controlled sources to the electricity grid—the most complex machine ever made by human beings—to realize electricity grids that are naturally stable, self-protected against electrical faults, and resilient to natural and human-made events.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

All-atom molecular dynamics simulations of weak polyionic brushes: influence of charge density on the properties of polyelectrolyte chains, brush-supported counterions, and water molecules

All atom molecular dynamics (MD) simulations of planar Na+-counterion-neutralized polyacrylic acid (PAA) brushes are performed for varying degrees of ionization (and thereby varying charge density) and varying grafting density. Variation in the PE charge density (or degree of ionization) and grafting density leads to massive changes of the properties of the PE molecules (quantified by the changes in the height and the mobility of the PE brushes) as well as the local arrangement and distribution of the brush-supported counterions and water molecules within the brushes. The effect on the counterions is manifested by the corresponding variation of the counterion mobility, counterion concentration, extent of counterion binding to the charged site of the PE brushes, water-in-salt-like structure formation, and counterion-water–oxygen radial distribution function within the PE brushes. On the other hand, the effect on water molecules is manifested by the corresponding variation of water–oxygen–water–oxygen RDF, local water density, water–water and water–PE functional group hydrogen bond networks, static dielectric constant of water molecules, orientational tetrahedral order parameter, and water mobility. Enforcing such varying degree of ionization of weak polyelectrolytes is possible by changing the pH of the surrounding medium. Thus, our results provide insights into the changes in microstructure (at the atomistic level) of weak polyionic brushes at varying pH. Finally, we anticipate that this knowledge will prove to be vital for the efficient design of several nano-scale systems employing PE brushes such as nanomechanical gates, current rectifiers, etc.

42 ENGINEERING↗

DOE OSTI2022

Current rectification by nanoparticles in bipolar nanopores

Bipolar nanochannels comprising two domains of positively and negatively charged walls along the pore axis are known to rectify current when exposed to an electric potential bias. We find that addition of charged nanoparticles can increase rectification considerably, by approximately one order of magnitude. Two bipolar channel geometries are considered here; their behavior is examined at rest and under the influence of a negative bias and a positive bias, respectively. We do so by relying on a molecular-level model of the electrolyte solution in the channels. The large increase in current rectification can be explained by the inherent electric field that charged nanoparticles generate within the channel. This effect is found to be largely dependent on the pore's geometry, its charge distribution, and the sign of the nanoparticles' charge, thereby offering new opportunities for design of engineered nanopore membrane-nanoparticle systems for energy storage.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2026

Analysis of RF Sheath-Driven Tungsten Erosion at RF Antenna in the WEST Tokamak

This study applies the newly developed STRIPE (Simulated Transport of RF Impurity Production and Emission) framework to analyze tungsten (W) erosion at RF antenna structures in the WEST tokamak. STRIPE integrates SolEdge3x for edge plasma backgrounds, COMSOL for 3D RF sheath potentials, RustBCA for sputtering yields, and GITR for impurity transport and ion energy–angle distributions. Building on prior work by Kumar et al. (2025) Nuclear Fusion, 65, 076039, which validated STRIPE for WEST ICRH discharge #57877, the present study provides a spatially resolved assessment of gross W erosion at both Q2 antenna limiters under ohmic and ICRH conditions. Simulations using 2D SolEdge3x profiles in COMSOL capture rectified sheath potentials exceeding 300 V, leading to strong upper-limiter localization. Both poloidal and toroidal asymmetries are observed and attributed to RF sheath effects, with modeled erosion patterns deviating from experiment—highlighting sensitivity to sheath geometry and plasma resolution. Erosion is driven primarily by high-charge-state oxygen ions (O6+–O8+), while D+ plays a negligible role. Assuming a plasma composition of 1% oxygen and 98% deuterium, STRIPE predicts a 30-fold increase in gross W erosion from ohmic to ICRH phases, consistent with a >25-fold rise in W-I (400.9 nm) brightness. Quantitative agreement is within 5% in the ohmic phase and 30% under ICRH, demonstrating predictive capability. Importantly, the study shows that the magnitude of ICRH-driven W erosion depends strongly on the concentration of light impurities (O, B, N, C), which drive sputtering through high charge states. Cleaner plasma conditions with reduced impurity content are therefore expected to substantially mitigate antenna W sources in WEST and other toroidal fusion devices. These findings establish STRIPE as a predictive framework for RF-induced plasma–material interactions and support its application to reactor-scale antenna design.

Kumar, Atul [ORNL] (ORCID:0000000277475210)↗

DOE OSTI2026

Modeling rf sheath formation in turbulent tokamak boundary plasma

During ICRF antenna operation, complex interactions between turbulent density profiles, nonlinear RF sheaths, and RF-induced convective transport are observed to alter plasma density in the tokamak edge [D’Ippolito et al., Nucl. Fusion 38, 1543 (1998)]. In this work, we explore the physics of such interactions via numerical modeling, using a nonlinear EM/plasma/sheath code (VSim) and profiles obtained from a fluid plasma turbulence code (Hermes) in a 3D slab domain containing biased side-wall limiters. RF-rectified sheath formation on antenna and limiter surfaces is observed as electromagnetic waves launched by the antenna are refracted through the turbulent density profile. On transport timescales, such sheath potentials have been shown to influence both the mean species density and its RMS fluctuation spectrum [Smithe et al., these proceedings]. On the faster RF timescales, we demonstrate that the converse is also true – regions of high plasma density near material surfaces give rise to the highest sheath potential amplitudes. When density is turbulent and spatially nonuniform, localized regions of high sheath potential (hotspots) may develop where high-density filaments intersect material surfaces. Such hotspots are of particular concern as sources of impurity sputtering, and we explore their behavior in response to changes both to the local plasma density and to antenna operating parameters and structure. Related results exploring the role of Faraday shields and/or enclosing structures in suppressing high sheath potentials for other devices (e.g. SPARC) will also be shown.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Direct Measurement of ICRF-Enhanced Plasma Potentials on WEST Using Reciprocating Emissive Probes

An extensive documentation of ICRF-enhanced plasma potentials has been conducted over two experimental campaigns on the WEST tokamak using reciprocating emissive probes magnetically connected to two ICRF antennas. The collected data spans a wide range of antenna electrical settings (coupled power, toroidal phasing, left–right power balance) and plasma parameters (density at the antenna limiter above and below the lower hybrid resonance, plasma current, minority fraction). By scanning the edge safety factor across multiple probe plunges, the magnetic connection between the probe and the antenna varied, enabling the construction of a 2D map of the plasma and floating potentials around an active ICRF antenna. This dataset will be used to validate RF simulation tools equipped with the sheath boundary condition and used to predict RF rectified potentials and ICRF-induced impurity sputtering in future machines. This paper presents the diagnostic and some initial measurements, while the rest will be reported elsewhere.

Diab, Raymond [Massachusetts Inst. of Technology (↗

DOE OSTI2020

Recent progress in microscale modeling of RF sheaths

The microscale properties of RF sheaths in the ion cyclotron range of frequencies (ICRF) are investigated by means of analytical theory, nonlinear fluid and particle-in-cell (PIC) code modeling. Previous work that parametrized RF sheath properties, specifically the RF sheath impedance and the rectified (DC) sheath potential, is generalized to include the effect of net DC current flow through the sheath. Analytical results are presented in the low frequency limit where the displacement current is negligible, and tested against results from a fluid numerical model. Here, it is shown that when the sheath draws DC electron current, the voltage rectification is reduced from the zero current case, and the electron admittance is increased. In separate but related work on the microscale model, selected cases have been simulated with PIC codes to validate, further illuminate and extend fluid model results and their parametrizations. Quantitative agreement in trends for voltage rectification and sheath admittance vs. RF driving voltage is found.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Demonstration of GaN-based metal–insulator–semiconductor junction by hydrogen plasma treatment

We demonstrate a nickel/insulating-GaN (i-GaN)/p-type GaN junction and investigate its electrical properties. The i-GaN is formed by exposure to a low-power hydrogen plasma to passivate the p-GaN layer. Cathodoluminescence spectroscopy of the i-GaN is used to understand the passivation effect of the hydrogen plasma on p-GaN. The junction shows very low leakage (<10−9 A at −50 V), excellent rectifying properties (∼107), high temperature stability, and blue light electroluminescence at forward bias. A bandgap model is proposed to illustrate the electrical properties of hydrogenated p-GaN and to understand the device characteristics.

Yang, Chen (ORCID:0000000230090882)↗

DOE OSTI2021

RF sheath induced sputtering on Proto-MPEX. I. Sheath equivalent dielectric layer for modeling the RF sheath

The pulsed linear plasma device Prototype Material Plasma Exposure eXperiment (Proto-MPEX) uses a radio frequency (RF) helicon antenna with an aluminum nitride ceramic window for plasma production. The RF sheath created under the helicon antenna is sufficient to cause ion impact energies to be greater than the sputtering threshold of the AlN helicon window material and for impurities to be created. In this study, we investigate the RF sheath on the inner diameter of the helicon window and its impact on the impurity production rates in Proto-MPEX. Three models—a 3D COMSOL finite element RF model of the Proto-MPEX helicon region, a rectified DC sheath potential model, and the 3D Global Impurity TRansport code—are coupled together to study impurity production and transportation. This novel method of impurity generation and transport modeling spans length scales ranging from the sheath (millimeters or less) up to the full device (meters) and can be applied to other radio frequency sources and antennas in a wide range of plasma physics studies, including basic plasmas, low-temperature processing plasmas, plasma thrusters, and fusion plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗