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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 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Manipulating quantum spins by spin-polarized current: an approach based upon $\mathcal{PT}$ -symmetric quantum mechanics

We propose here a quantum processor based upon single-molecule magnets and spin transfer torque described by $\mathcal{PT}$-symmetric quantum mechanics. In recent years $\mathcal{PT}$-symmetric Hamiltonians have been used to obtain stability thresholds of various systems out of equilibrium. One such concern is the magnetization reversal due to the spin transfer torque generated by a spin-polarized current. So far the studies of this problem have mostly focused on a classical limit of a large spin. In this work we are discussing spin tunneling and quantum dynamics of a small spin induced by a spin polarized current within a $\mathcal{PT}$-symmetric theory. Furthermore, this description can be used for manipulating spin qubits by electric currents.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Visible-Light-Driven, Iridium-Catalyzed Hydrogen Atom Transfer: Mechanistic Studies, Identification of Intermediates, and Catalyst Improvements

The harvesting of visible light is a powerful strategy for the synthesis of weak chemical bonds involving hydrogen that are below the thermodynamic threshold for spontaneous H 2 evolution. Piano-stool iridium hydride complexes are effective for the bluelight- driven hydrogenation of organic substrates and contrathermodynamic dearomative isomerization. In this work, a combination of spectroscopic measurements, isotopic labeling, structure–reactivity relationships, and computational studies has been used to explore the mechanism of these stoichiometric and catalytic reactions. Photophysical measurements on the iridium hydride catalysts demonstrated the generation of long-lived excited states with principally metal-to-ligand charge transfer (MLCT) character. Transient absorption spectroscopic studies with a representative substrate, anthracene revealed a diffusion-controlled dynamic quenching of the MLCT state. The triplet state of anthracene was detected immediately after the quenching events, suggesting that triplet–triplet energy transfer initiated the photocatalytic process. The key role of triplet anthracene on the post-energy transfer step was further demonstrated by employing photocatalytic hydrogenation with a triplet photosensitizer and a HAT agent, hydroquinone. DFT calculations support a concerted hydrogen atom transfer mechanism in lieu of stepwise electron/proton or proton/electron transfer pathways. Kinetic monitoring of the deactivation channel established an inverse kinetic isotope effect, supporting reversible C(sp 2 )–H reductive coupling followed by rate-limiting ligand dissociation. Mechanistic insights enabled design of a piano-stool iridium hydride catalyst with a rationally modified supporting ligand that exhibited improved photostability under blue light irradiation. The complex also provided improved catalytic performance toward photoinduced hydrogenation with H 2 and contra-thermodynamic isomerization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Experimental quantification of decoherence via the Loschmidt echo in a many spin system with scaled dipolar Hamiltonians

We performed Loschmidt echo nuclear magnetic resonance experiments to study decoherence under a scaled dipolar Hamiltonian by means of a symmetrical time-reversal pulse sequence denominated Proportionally Refocused Loschmidt (PRL) echo. The many-spin system represented by the protons in polycrystalline adamantane evolves through two steps of evolution characterized by the secular part of the dipolar Hamiltonian, scaled down with a factor |k| and opposite signs. The scaling factor can be varied continuously from 0 to 1/2, giving access to a range of complexity in the dynamics. The experimental results for the Loschmidt echoes showed a spreading of the decay rates that correlate directly to the scaling factors |k|, giving evidence that the decoherence is partially governed by the coherent dynamics. The average Hamiltonian theory was applied to give an insight into the spin dynamics during the pulse sequence. The calculations were performed for every single radio frequency block in contrast to the most widely used form. The first order of the average Hamiltonian numerically computed for an 8-spin system showed decay rates that progressively decrease as the secular dipolar Hamiltonian becomes weaker. Notably, the first order Hamiltonian term neglected by conventional calculations yielded an explanation for the ordering of the experimental decoherence rates. However, there is a strong overall decoherence observed in the experiments which is not reflected by the theoretical results. The fact that the non-inverted terms do not account for this effect is a challenging topic. A number of experiments to further explore the relation of the complete Hamiltonian with this dominant decoherence rate are proposed.

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

Air‐Stable High‐Voltage Li‐Ion Organic Cathode Enabled by Localized High‐Concentration Electrolyte

While lithium‐ion batteries have revolutionized the field of energy storage, their reliance on critical minerals such as cobalt and nickel raises significant concerns over resource availability and supply chain uncertainty. In this study, we revisit dithiin‐fused dilithium naphthazarin (5,8‐dihydroxy‐1,4‐naphthoquinone) (DNP‐Li) as a high‐voltage Li‐ion organic cathode and evaluate its performance in conjunction with localized high‐concentration electrolyte (LHCE). DNP‐Li exhibits remarkable air and thermal stability, a high operating potential of 3.55 V vs. Li + /Li, and a specific capacity of 232 mAh g −1 , positioning it as one of the most promising candidates among Li‐ion organic cathodes. Furthermore, the electrochemical behavior of DNP‐Li is strongly influenced by the electrolyte composition, giving distinct two‐plateau or four‐plateau voltage profiles accompanied by reversible or irreversible phase transitions in carbonate‐based or LHCE electrolyte formulations, respectively. The reduced solubility of DNP‐Li‐based redox intermediates in LHCE enhances cycling stability, achieving a capacity retention of 85% after 50 cycles at 0.1C and 75% after 160 cycles at 0.5C, demonstrating a significant improvement compared to the carbonate‐based electrolyte. This work highlights the critical role of solute–electrolyte interactions in modulating the electrochemical performance of multielectron small‐molecule organic cathodes, offering new pathways for advancing sustainable and high‐efficiency energy storage technologies.

Lakraychi, Alae Eddine [Department of Electrical a↗
DOE OSTI2019

Modeling Frequency–Independent Q Viscoacoustic Wave Propagation in Heterogeneous Media

Quantifying the attenuation of seismic waves propagating in the Earth interior is critical to study the subsurface structure. Previous studies have proposed fractional anelastic wave equations to model the frequency–independent Q seismic wave propagation. Such wave equations involve fractional derivatives that pose computational challenges for the numerical schemes in terms of accuracy and efficiency when dealing with heterogeneous Earth media. To tackle these challenges, here we derive a new viscoacoustic wave equation, where the power terms of the fractional Laplacian operators are spatially independent, thus accurate and efficient methods (e.g., the Fourier pseudospectral method) can be adopted. Our derivation enables the resultant equation to capture both amplitude and phase signatures of the anelastic wave propagation by matching the complex wave numbers for all the frequencies of interest. We verify the derivation by comparing the dispersion curves of both the attenuation factor and the phase velocity produced by the new wave equation with their theoretical values as well as the Pierre Shale in situ measurements. Following that, we use a synthetic attenuating gas chimney model to demonstrate the attenuation effects on seismic waveforms and then construct the Q–compensated reverse time migration to undo these effects for seismic image enhancement. Finally, we find that our forward modeling results can characterize the spatiotemporal attenuation effects revealed in the Frio–II CO2 injection time–lapse seismic monitoring data. Here, we expect this proposed equation to be useful to quantify the attenuation in seismic data to push the resolution limits of seismic imaging and inversion.

25 ENERGY STORAGE↗
DOE OSTI2021

Observation of magnetic adatom-induced Majorana vortex and its hybridization with field-induced Majorana vortex in an iron-based superconductor

Braiding Majorana zero modes is essential for fault-tolerant topological quantum computing. Iron-based superconductors with nontrivial band topology have recently emerged as a surprisingly promising platform for creating distinct Majorana zero modes in magnetic vortices in a single material and at relatively high temperatures. The magnetic field-induced Abrikosov vortex lattice makes it difficult to braid a set of Majorana zero modes or to study the coupling of a Majorana doublet due to overlapping wave functions. Here we report the observation of the proposed quantum anomalous vortex with integer quantized vortex core states and the Majorana zero mode induced by magnetic Fe adatoms deposited on the surface. We observe its hybridization with a nearby field-induced Majorana vortex in iron-based superconductor FeTe 0.55 Se 0.45 . We also observe vortex-free Yu-Shiba-Rusinov bound states at the Fe adatoms with a weaker coupling to the substrate, and discover a reversible transition between Yu-Shiba-Rusinov states and Majorana zero mode by manipulating the exchange coupling strength. The dual origin of the Majorana zero modes, from magnetic adatoms and external magnetic field, provides a new single-material platform for studying their interactions and braiding in superconductors bearing topological band structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Predictive coarse-grained (CG) modeling of morphologies in polymer nanocomposites with specific and directional intermolecular interactions (Final Report)

The overarching goal of the proposed work was to develop predictive models for investigating structure and dynamics in soft materials with chemistries that have specific and directional molecular interactions. The motivation behind studying materials with specific and directional interactions lies in the many desirable features these interactions provide when designing novel soft materials. Soft materials with specific and direction interactions (such as hydrogen bonds or H-bonds) can have a) thermally reversible phase behavior with different functions with varying temperature, b) precisely tuned nanostructure with desirable geometries that afford unique physical properties (e.g., color response, mechanical properties) and c) well-mixed/blended morphologies that are useful for variety of applications in energy field (e.g., materials for batteries require use of blended polymers where one domain gives superior mechanical properties and one domain promotes electrical conduction). Notably, biology makes extensive use of specific and directional interactions, in many cases based on H-bonds, to construct materials with precisely defined architectures and properties. Engineered soft materials with precisely tuned nanostructures and improved processiblity through thermoresponsive phase behavior are useful in numerous applications that are relevant to the Department of Energy (DOE) including high efficiency electronic devices, light-weight high-strength composite materials for batteries and fuel cells, and polymer membranes for separations, etc. While past computational studies have been tremendously useful in understanding molecular phenomena and guiding synthesis of new macromolecular soft materials for a wide variety of applications, the inability to capture small scale specific and directional interactions alongside macromolecular length and time scales represented a key limitation of most studies to date. Our work in this project addressed this grand challenge in computational materials chemistry, i.e., ability to model the anisotropic, directional, and specific interactions that govern the behavior of many macromolecular soft matter systems of interest, thus, has greatly expanded the predictive potential of simulations. Specifically the key outcomes were: successful development of new coarse-grained (CG) polymer models to study generic and specific polymer chemistries in which hydrogen-bonding interactions are dominant. These CG models were then used in molecular simulations to study structure and thermodynamics in polymer nanocomposites and blends; some studies were conducted in collaboration with experimentalists. We also published a perspective and a viewpoint which included some of the work we completed in this DOE project; we believe these perspective and viewpoint articles guide other researchers in the soft materials community on how to extend the computational approaches and models we have developed for the purposes of their studies.

36 MATERIALS SCIENCE↗
NASA NTRS2000

High-Speed Automated Tester for Vacuum Chamber Feedthrough Connectors and Cables

The Goddard Space Flight Center's thermal vacuum laboratory has developed a high-speed automated system for testing the integrity of 37-pin MIL-C-5015 cylindrical electrical feedthrough connectors used on penetration plates of thermal vacuum chambers. The system consists of a desktop PC driving a data acquisition front end. The latter measures the resistance through each pin of the connector and the resistance from each pin to all other pins and the connector shell. In addition to identifying unacceptable feedthroughs, the system is also used for testing cables. In the special case of Type T thermocouples (used almost exclusively at the lab), the difference in resistance between the copper and constantan wires provides positive proof of accidentally reversed connector wiring. Data acquisition time to completely test a cable or feedthrough connector is less than thirty seconds. The system provides a hardcopy printout of the resistance readings. Connectors or cables with fewer wires are tested using simple adapter cables. Initial tests indicate that the performance of a given feedthrough connector can be predicted on the basis of measured resistance readings, reducing ongoing cost of connector replacement. The opportunity to positively certify the integrity of cables, cable connectors and feedthroughs before the start of a thermal vacuum test minimizes the likelihood of a circuit problem that would require returning the chamber to ambient conditions for repair. This system has two principal advantages for the Goddard thermal vacuum laboratory. Its only significant cost was the labor to fabricate the test cable and shorting cable -- about 40 man-hours total. The system was built around a computer and data acquisition unit that were already on hand. The second advantage is that it very quickly tests both of the parameters that are essential.

Swope, Robert H.↗
DOE OSTI2018

Lieb–Schultz–Mattis Theorem with a Local Twist for General One-Dimensional Quantum Systems

We formulate and prove the local twist version of the Yamanaka–Oshikawa–Affleck theorem, an extension of the Lieb–Schultz–Mattis theorem, for one-dimensional systems of quantum particles or spins. We can treat almost any translationally invariant system with global U(1) symmetry. Time-reversal or inversion symmetry is not assumed. It is proved that, when the “filling factor” is not an integer, a ground state without any long-range order must be accompanied by low-lying excitations whose number grows indefinitely as the system size is increased. The result is closely related to the absence of topological order in one-dimension. The present paper is written in a self-contained manner, and does not require any knowledge of the Lieb–Schultz–Mattis and related theorems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Classically verifiable quantum advantage from a computational Bell test

Existing experimental demonstrations of quantum computational advantage have had the limitation that verifying the correctness of the quantum device requires exponentially costly classical computations. Here we propose and analyse an interactive protocol for demonstrating quantum computational advantage, which is efficiently classically verifiable. Our protocol relies on a class of cryptographic tools called trapdoor claw-free functions. Although this type of function has been applied to quantum advantage protocols before, our protocol employs a surprising connection to Bell’s inequality to avoid the need for a demanding cryptographic property called the adaptive hardcore bit, while maintaining essentially no increase in the quantum circuit complexity and no extra assumptions. Leveraging the relaxed cryptographic requirements of the protocol, we present two trapdoor claw-free function constructions, based on Rabin’s function and the Diffie–Hellman problem, which have not been used in this context before. We also present two independent innovations that improve the efficiency of our implementation and can be applied to other quantum cryptographic protocols. First, we give a scheme to discard so-called garbage bits, removing the need for reversibility in the quantum circuits. Second, we show a natural way of performing postselection that reduces the fidelity needed to demonstrate quantum advantage. Combining these results, we describe a blueprint for implementing our protocol on Rydberg atom-based quantum devices, using hardware-native operations that have already been demonstrated experimentally.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A digital matched filter for reverse time chaos

The use of reverse time chaos allows the realization of hardware chaotic systems that can operate at speeds equivalent to existing state of the art while requiring significantly less complex circuitry. Matched filter decoding is possible for the reverse time system since it exhibits a closed form solution formed partially by a linear basis pulse. Coefficients have been calculated and are used to realize the matched filter digitally as a finite impulse response filter. Numerical simulations confirm that this correctly implements a matched filter that can be used for detection of the chaotic signal. In addition, the direct form of the filter has been implemented in hardware description language and demonstrates performance in agreement with numerical results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Fusion gain from cylindrical liner-driven implosions of field reversed configurations

MagLIF experiments [M.R. Gomez et al., Phys. Plasmas 22, 056306 (2015)] on Z have demonstrated the basic principles of Magneto-Inertial Fusion (MIF) for wall confined plasmas. Other MIF schemes have been proposed based on the liner implosion of closed field magnetically confined plasmas such as Field Reversed Configurations (FRCs) [T. P. Intrator et al., Phys. Plasmas 15, 042505 (2008)]. We present a semi-analytical model of liner driven FRC implosions that predicts the fusion gain of such systems. The model predicts a fusion gain near unity for an FRC imploded by a liner driven by the Z Machine. We show that FRCs could be formed and imploded at the Z facility using the AutoMag liner concept [S. A. Slutz et al., Phys. Plasmas 24, 012704 (2017)]. Furthermore, an initial bias magnetic field can be supplied by the external magnets used in MagLIF experiments. The reverse field is then supplied by an AutoMag liner, which has helical conducting paths imbedded in an insulating substance. Experiments [Shipley et al., Phys. Plasmas 26, 052705 (2019)] have demonstrated that AutoMag can generate magnetic fields greater than 30 Tesla inside of the liner. We have performed 2D Radiation MHD simulations of the formation and implosion of an FRC, which are in good agreement with the analytical model. The FRC formation process could be studied on small pulsed power machines delivering about 1 MA.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Protonic solid-state electrochemical synapse for physical neural networks

Physical neural networks made of analog resistive switching processors are promising platforms for analog computing. State-of-the-art resistive switches rely on either conductive filament formation or phase change. These processes suffer from poor reproducibility or high energy consumption, respectively. Herein, we demonstrate the behavior of an alternative synapse design that relies on a deterministic charge-controlled mechanism, modulated electrochemically in solid-state. The device operates by shuffling the smallest cation, the proton, in a three-terminal configuration. It has a channel of active material, WO 3 . A solid proton reservoir layer, PdH x , also serves as the gate terminal. A proton conducting solid electrolyte separates the channel and the reservoir. By protonation/deprotonation, we modulate the electronic conductivity of the channel over seven orders of magnitude, obtaining a continuum of resistance states. Proton intercalation increases the electronic conductivity of WO 3 by increasing both the carrier density and mobility. This switching mechanism offers low energy dissipation, good reversibility, and high symmetry in programming.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Exchange coupling in $\mathrm{Bi_2}$ $\mathrm{Se_3}$ / $\mathrm{EuSe}$ heterostructures and evidence of interfacial antiferromagnetic order formation

Spatial confinement of electronic topological surface states (TSSs) in topological insulators poses a formidable challenge because TSSs are protected by time-reversal symmetry. In previous works formation of a gap in the electronic spectrum of TSSs has been successfully demonstrated in topological insulator/magnetic material heterostructures, where ferromagnetic exchange interactions locally lift the time-reversal symmetry. Here we report experimental evidence of exchange interaction between a topological insulator $\mathrm{Bi_2}$ $\mathrm{Se_3}$ and a magnetic insulator EuSe. Spin-polarized neutron reflectometry reveals a reduction of the in-plane magnetic susceptibility within a 2 nm interfacial layer of EuSe, and the combination of superconducting quantum interference device (SQUID) magnetometry and Hall measurements points to the formation of an interfacial layer with a suppressed net magnetic moment. This suppressed magnetization survives up to temperatures five times higher than the Néel temperature of EuSe. Its origin is attributed to the formation of an interfacial antiferromagnetic state. Abrupt resistance changes observed in high magnetic fields are consistent with antiferromagnetic domain reconstruction affecting transport in a TSS via exchange coupling. Importantly, the high-temperature local control of TSSs with zero net magnetization unlocks new opportunities for the design of electronic, spintronic, and quantum computation devices, ranging from quantization of Hall conductance in zero fields to spatial localization of non-Abelian excitations in superconducting topological qubits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

Aircraft automatic-flight-control system with inversion of the model in the feed-forward path using a Newton-Raphson technique for the inversion

A new automatic flight control system concept suitable for aircraft with highly nonlinear aerodynamic and propulsion characteristics and which must operate over a wide flight envelope was investigated. This exact model follower inverts a complete nonlinear model of the aircraft as part of the feed-forward path. The inversion is accomplished by a Newton-Raphson trim of the model at each digital computer cycle time of 0.05 seconds. The combination of the inverse model and the actual aircraft in the feed-forward path alloys the translational and rotational regulators in the feedback path to be easily designed by linear methods. An explanation of the model inversion procedure is presented. An extensive set of simulation data for essentially the full flight envelope for a vertical attitude takeoff and landing aircraft (VATOL) is presented. These data demonstrate the successful, smooth, and precise control that can be achieved with this concept. The trajectory includes conventional flight from 200 to 900 ft/sec with path accelerations and decelerations, altitude changes of over 6000 ft and 2g and 3g turns. Vertical attitude maneuvering as a tail sitter along all axes is demonstrated. A transition trajectory from 200 ft/sec in conventional flight to stationary hover in the vertical attitude includes satisfactory operation through lift-cure slope reversal as attitude goes from horizontal to vertical at constant altitude. A vertical attitude takeoff from stationary hover to conventional flight is also demonstrated.

Smith, G. A.↗
DOE OSTI2016

Precise control of polymer coated nanopores by nanoparticle additives: Insights from computational modeling

Polymer-nanoparticle composites are a promising new class of materials for creation of controllable nano-patterned surfaces and nanopores. We use coarse-grained molecular dynamics simulations augmented with analytical theory to study the structural transitions of surface grafted polymer layers (brushes) induced by infiltration of nanoparticles that are attracted to the polymers in the layer. We systematically compare two different polymer brush geometries: one where the polymer chains are grafted to a planar surface and the other where the chains are grafted to the inside of a cylindrical nanochannel. We perform a comprehensive study of the effects of the material parameters such as the polymer chain length, chain grafting density, nanoparticle size, strength of attraction between nanoparticles and polymer monomers, and, in the case of the cylindrically grafted brush, the radius of the cylinder. We find a very general behavioral motif for all geometries and parameter values: the height of the polymer brush is non-monotonic in the nanoparticle concentration in solution. As the nanoparticle concentration increases, the brush height first decreases and after passing through a minimum value begins to increase, resulting in the swelling of the nanoparticle infused brush. These morphological features may be useful for devising tunable “smart” nano-devices whose effective dimensions can be reversibly and precisely adjusted by changing the nanoparticle concentration in solution. The results of approximate Self-Consistent Field Theory (SCFT) calculations, applicable in the regime of strong brush stretching, are compared to the simulation results. The SCFT calculations are found to be qualitatively, even semi-quantitatively, accurate when applied within their intended regime of validity, and provide a useful and efficient tool for modeling such materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Magnetic Random Access Memory based non-volatile asynchronous Muller cell for ultra-low power autonomous applications

Micro and nano electronic integrated circuit domain is today mainly driven by the advent of the Internet of Things for which the constraints are strong, especially in terms of power consumption and autonomy, not only during the computing phases but also during the standby or idle phases. In such ultra-low power applications, the circuit has to meet new constraints mainly linked to its changing energetic environment: long idle phases, automatic wake up, data back-up when the circuit is sporadically turned off, and ultra-low voltage power supply operation. Such circuits have to be completely autonomous regarding their unstable environment, while remaining in an optimum energetic configuration. Therefore, we propose in this paper the first MRAM-based non-volatile asynchronous Muller cell. This cell has been simulated and characterized in a very advanced 28 nm CMOS fully depleted silicon-on-insulator technology, presenting good power performance results due to an extremely efficient body biasing control together with ultra-wide supply voltage range from 160 mV up to 920 mV. The leakage current can be reduced to 154 pA thanks to reverse body biasing. We also propose an efficient standard CMOS bulk version of this cell in order to be compatible with different fabrication processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1988

Current-driven resistive ballooning modes in axially bounded solar flare plasmas

The most unstable current-driven resistive modes of an axially bounded coronal loop are found in computer simulations to exhibit the spatial structure of ballooning modes. The observed modes are not confined to mode rational surfaces, but instead have broad radial extent. A theory assuming ballooning mode spatial structure predicts that a minimum current should be required for linear instability, and that, when the mode is unstable, the linear growth rate scales linearly with the resistivity eta below a critical resistivity, and scales as cu root of eta for larger resistivities. Both predictions are borne out by simulation results. Both theory and simulation analyses of the mode suggest that the strong radial structure of the mode near the ends of the system is the primary contributing factor to the instability of the mode. A helical current sheet is formed in the nonlinear evolution of the mode near the edge of the current channel and is accompanied by a strong radial gradient in the current and partial current reversal.

Otani, Niels F.↗