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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Amino Acid Sequence Controls Enhanced Electron Transport in Heme-Binding Peptide Monolayers

Metal-binding proteins have the exceptional ability to facilitate long-range electron transport in nature. Despite recent progress, the sequence-structure–function relationships governing electron transport in heme-binding peptides and protein assemblies are not yet fully understood. In this work, the electronic properties of a series of heme-binding peptides inspired by cytochrome bc1 are studied using a combination of molecular electronics experiments, molecular modeling, and simulation. Self-assembled monolayers (SAMs) are prepared using sequence-defined heme-binding peptides capable of forming helical secondary structures. Following monolayer formation, the structural properties and chemical composition of assembled peptides are determined using atomic force microscopy and X-ray photoelectron spectroscopy, and the electronic properties (current density–voltage response) are characterized using a soft contact liquid metal electrode method based on eutectic gallium–indium alloys (EGaIn). Our results show a substantial 1000-fold increase in current density across SAM junctions upon addition of heme compared to identical peptide sequences in the absence of heme, while maintaining a constant junction thickness. These findings show that amino acid composition and sequence directly control enhancements in electron transport in heme-binding peptides. Overall, this study demonstrates the potential of using sequence-defined synthetic peptides inspired by nature as functional bioelectronic materials.

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

Comparing ab initio and quantum-kinetic approaches to electron transport in warm dense matter

Accurate knowledge of the electronic transport properties of warm dense matter is one of the main concerns of research in high-energy-density physics. Three modern approaches with vastly different levels of fidelity are reviewed and compared: the Kubo–Greenwood (KG) approach based on density-functional-theory molecular dynamics simulations (QMD), quantum kinetic theory based on average-atom models, and time-dependent density functional theory. Throughout, emphasis is placed on the connection between static properties of the electrons (e.g., density of states) and transport properties. Overall, it is found that whenever the conduction electrons can be modeled as being nearly free, fair to excellent agreement is found between QMD and kinetic theory approaches. Such a circumstance is required for modeling warm dense matter as a plasma of ions and free electrons, which is assumed in most kinetic theory approaches. The sensitivity of transport properties to the electronic structure is further highlighted by comparing different exchange–correlation approximations in QMD and KG calculations. It is found that the inclusion of exact exchange via thermal hybrid functionals can make a pronounced impact on electrical and thermal conduction in warm dense matter. We also investigate dynamic screening physics via kinetic theory and time-dependent density functional theory calculations of the mean free path of an electron in a hot dense plasma. In sum, we identify three axes along which to make progress in predicting electron transport in warm dense matter.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Single molecule tracking of bacterial cell surface cytochromes reveals dynamics that impact long-distance electron transport

Using a series of multiheme cytochromes, the metal-reducing bacterium Shewanella oneidensis MR-1 can perform extracellular electron transfer (EET) to respire redox-active surfaces, including minerals and electrodes outside the cell. While the role of multiheme cytochromes in transporting electrons across the cell wall is well established, these cytochromes were also recently found to facilitate long-distance (micrometer-scale) redox conduction along outer membranes and across multiple cells bridging electrodes. Recent studies proposed that long-distance conduction arises from the interplay of electron hopping and cytochrome diffusion, which allows collisions and electron exchange between cytochromes along membranes. However, the diffusive dynamics of the multiheme cytochromes have never been observed or quantified in vivo, making it difficult to assess their hypothesized contribution to the collision-exchange mechanism. Here, we use quantum dot labeling, total internal reflection fluorescence microscopy, and single-particle tracking to quantify the lateral diffusive dynamics of the outer membrane-associated decaheme cytochromes MtrC and OmcA, two key components of EET in S. oneidensis. We observe confined diffusion behavior for both quantum dot-labeled MtrC and OmcA along cell surfaces (diffusion coefficients D MtrC = 0.0192 ± 0.0018 µm 2 /s, D OmcA = 0.0125 ± 0.0024 µm 2 /s) and the membrane extensions thought to function as bacterial nanowires. We find that these dynamics can trace a path for electron transport via overlap of cytochrome trajectories, consistent with the long-distance conduction mechanism. The measured dynamics inform kinetic Monte Carlo simulations that combine direct electron hopping and redox molecule diffusion, revealing significant electron transport rates along cells and membrane nanowires.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Enhancing the performance of the perovskite solar cells by modifying the SnO 2 electron transport layer

The tin oxide (SnO 2 ) electron transport layer (ETL) plays a vital role in the photo-conversion efficiency (PCE) and stability of organic-inorganic perovskite solar cells (PSCs). However, SnO 2 ETL-induced defects such as hydroxyl groups, oxygen vacancies, exposed Sn atoms, and dangling bonds hinder device performance. In this study, rubidium chloride (RbCl) has been used to modify the SnO 2 ETL. Perovskite film formed on the RbCl-modified SnO 2 ETL exhibits improved crystallinity with enlarged grain size and reduced grain boundaries and enhanced optical absorption. Further, the Hall-effect measurements indicate the improved carrier mobility, and the dark J-V curve shows the increment of electrical conductivity for the RbCl-modified SnO 2 ETL. X-ray photoelectron spectroscopy (XPS) results demonstrate the surface defects passivation of the perovskite layer by modifying the SnO 2 ETL. A champion PCE of 19.35% has been achieved for the RbCl-modified SnO 2 ETL-based devices with improved stability, while the control devices with unmodified SnO 2 ETL show a PCE of 17.18%.

14 SOLAR ENERGY↗
DOE OSTI2023

Direct tests of cytochrome c and c 1 functions in the electron transport chain of malaria parasites

The mitochondrial electron transport chain (ETC) of Plasmodium malaria parasites is a major antimalarial drug target, but critical cytochrome (cyt) functions remain unstudied and enigmatic. Parasites express two distinct cyt c homologs (c and c-2) with unusually sparse sequence identity and uncertain fitness contributions. P. falciparum cyt c-2 is the most divergent eukaryotic cyt c homolog currently known and has sequence features predicted to be incompatible with canonical ETC function. We tagged both cyt c homologs and the related cyt c1 for inducible knockdown. Translational repression of cyt c and cyt c1 was lethal to parasites, which died from ETC dysfunction and impaired ubiquinone recycling. In contrast, cyt c-2 knockdown or knockout had little impact on blood-stage growth, indicating that parasites rely fully on the more conserved cyt c for ETC function. Biochemical and structural studies revealed that both cyt c and c-2 are hemylated by holocytochrome c synthase, but UV-vis absorbance and EPR spectra strongly suggest that cyt c-2 has an unusually open active site in which heme is stably coordinated by only a single axial amino acid ligand and can bind exogenous small molecules. These studies provide a direct dissection of cytochrome functions in the ETC of malaria parasites and identify a highly divergent Plasmodium cytochrome c with molecular adaptations that defy a conserved role in eukaryotic evolution.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Single-Molecule Electron Transport in Peptoids

Peptoids are structural analogs of peptides in which side chains are appended to the backbone nitrogen rather than the α-carbon. The sequence-defined modularity of peptoids enables precise control over structure−function relationships, enabling applications in energy storage and biomedical materials. Despite recent progress, the role of sequence and conformation on electron transport in peptoid molecules is not fully understood. Here, we synthesize a library of peptoid oligomers and characterize their molecular electronic properties using the scanning tunneling microscope-break junction (STM-BJ) technique. Our results show well-defined electron transport behavior for peptoid sequences containing aromatic side groups lacking hydrogen bonds (H-bonds) and without chemical substitutions at the N−C α position. This behavior fundamentally differs from electron transport in peptides, where H-bond interactions give rise to higher conductance states. All-atom molecular dynamics (MD) simulations are used to understand the conformational heterogeneity of peptoids, and molecular conformations obtained from MD simulations are used in quantum mechanical calculations based on the nonequilibrium Green’s function−density functional theory (NEGF-DFT) formalism. In all cases, computational results are in reasonable qualitative agreement with experiments. Our work demonstrates that the conductance behavior of peptoids depends on monomer identity, including side-chain aromaticity and substitution at the N−C α position. Overall, this work provides new insights into the structure−function relationships governing electron transport in peptoid-based materials and establishes design rules for peptoid-based molecular junctions.

Charge transport↗
DOE OSTI2025

The impact of non-local parallel electron transport on plasma-impurity reaction rates in tokamak scrape-off layer plasmas

Abstract Plasma-impurity reaction rates are a crucial part of modelling tokamak scrape-off layer (SOL) plasmas. To avoid calculating the full set of rates for the large number of important processes involved, a set of effective rates are typically derived which assume Maxwellian electrons. However, non-local parallel electron transport may result in non-Maxwellian electrons, particularly close to divertor targets. Here, the validity of using Maxwellian-averaged rates in this context is investigated by computing the full set of rate equations for a fixed plasma background from kinetic and fluid SOL simulations. We consider the effect of the electron distribution as well as the impact of the electron transport model on plasma profiles. Results are presented for lithium, beryllium, carbon, nitrogen, neon and argon. It is found that electron distributions with enhanced high-energy tails can result in significant modifications to the ionisation balance and radiative power loss rates from excitation, on the order of 50%–75% for the latter. Fluid electron models with Spitzer-Härm or flux-limited Spitzer-Härm thermal conductivity, combined with Maxwellian electrons for rate calculations, can increase or decrease this error, depending on the impurity species and plasma conditions. Based on these results, we also discuss some approaches to experimentally observing non-local electron transport in SOL plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Effects of the Wavelength of the Plasma Waves on Cross-Field Electron Transport in Partially Magnetized Plasmas

In this article, the effects of increasing plasma density on the cross-field electron transport driven by kinetic instabilities are investigated. A 2-D collisionless particle-in-cell (PIC) simulation is performed on cases with only singly charged ions and with a mixture of singly and doubly charged ions, at different levels of plasma density. It is observed using the PIC simulations that the level of plasma density affects the plasma waves that are driven by the microinstabilities, including the electron cyclotron drift instability (ECDI) and ion–ion two-stream instability (IITSI). Here, the simulation results suggest that the enhancement of cross-field electron transport is correlated with the excitation of smaller wavelength modes and the increased amplitude of the plasma waves.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Intrachain Electron Transport in a Naphthalene Diimide–Bithiophene Copolymer: A Mixed-Valence Approach

The mechanism of electron transport in the polymer P(NDI2OD-T2) (poly(N,N'-bis-2-octyldodecylnaphthalene-1,4,5,8-bis-dicarboximide-2,6-diyl-alt-2,2'-bithiophene-5,5'-diyl), N2200) is investigated. Here, we use spectroelectrochemical measurements on P(NDI2OD-T2), spectroscopic studies of a chemically reduced model compound, 2,2'-(2,2'-bithiophene-5,5'-diyl)-bis(N,N'-di-n-hexylnaphthalene-1,8:4,5-bis(dicarboximide)) (NDI-T2-NDI), and electronic structure calculations to evaluate the microscopic charge-transport parameters. Experimental and computational data suggest that NDI-T2-NDI•– is a class-II mixed-valence compound, strongly supporting the small-polaron hopping model as a charge-transport mechanism for electrons along polymer chains in P(NDI2OD-T2). The electronic coupling between the NDI redox units is at least 21 meV, while the reorganization energy is between 0.45 and 0.56 eV. Using a hopping model, we estimated the mobility and activation energy for electron transport along P(NDI2OD-T2) polymer chains to be 0.15 cm 2 V –1 s –1 and 60 meV, respectively. Our study elucidates a long-standing issue of explaining the coexistence in P(NDI2OD-T2) of localized redox sites with relatively large electron mobilities more usually achieved only in highly conjugated polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effects of multiply charged ions on microturbulence-driven electron transport in partially magnetized plasmas

Herein, nonlinear interaction between kinetic instabilities in partially magnetized plasmas in the presence of multiply-charged ion streams is investigated using kinetic simulations. It was observed by Hara and Tsikata [Phys. Rev. E 102, 023202 (2020)] that the axial ion-ion two-stream instability (IITSI) due to singly and doubly charged ion streams, coupled with the azimuthal electron cyclotron drift instability (ECDI), enhances cross-field electron transport. In the present study, it is observed that the addition of triply charged ions (as a third ion species) contributes to damping of the excited modes, leading to a reduction in the cross-field electron transport. The net instability-driven electron transport is shown to be a function not only of the azimuthal modes, such as the ECDI, but of the multiple ion species that dictate the development of additional plasma waves. It is found that trapping of the higher ion charge states within the plasma waves results in a broadening of the ion velocity distribution functions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Inertial and anisotropic pressure effects on cross-field electron transport in low-temperature magnetized plasmas

In this paper, a one-dimensional (1D) particle-in-cell Monte Carlo collision (PIC-MCC) model is developed to investigate the effects of anisotropic pressure and inertial terms due to non-Maxwellian velocity distribution functions on cross-field electron transport. The conservation of momentum is evaluated by taking the moments of the first-principles gas-kinetic equation. A steady-state discharge is obtained without any low-frequency ionization oscillations by considering an anomalous electron scattering profile. Further, the results obtained from the 1D PIC-MCC model are compared with fluid models, including the quasi-neutral drift-diffusion (DD), non-neutral DD, and full fluid moment models. The discharge current obtained from the PIC-MCC model is in good agreement with the fluid models. The cross-field electron transport due to the inertial terms, i.e. the gradient of axial and azimuthal drift, is evaluated. Moreover, PIC-MCC simulation results show non-zero, anisotropic, off-diagonal pressure tensor terms due to asymmetric non-Maxwellian electron velocity distribution function, potentially contributing to cross-field electron transport.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

TRANSLATE - a Monte Carlo simulation of electron transport in liquid argon

Here, the microphysics of electron and photon propagation in liquid argon is a key component of detector design and calibrations needed to construct and perform measurements within a wide range of particle physics experiments. As experiments grow in scale and complexity, and as the precision of their intended measurements increases, the development of tools to investigate important microphysics effects impacting such detectors becomes necessary. In this paper we present a new time-domain Monte Carlo simulation of electron transport in liquid argon. The simulation models the TRANSport in Liquid Argon of near-Thermal Electrons (TRANSLATE) with the aim of providing a multi-purpose software package for the study and optimization of detector environments, with a particular focus on ongoing and next generation liquid argon neutrino experiments utilizing the time projection chamber technology. TRANSLATE builds on previous work of Wojcik and Tachiya, amongst others, introducing additional processes, including ionization, thus modeling the full range of drift electron scattering interactions. The simulation is validated by benchmarking its performance with swarm parameters from data collected in experimental setups operating in gas and liquid.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Selective modulation of electronic transport in VO 2 induced by 10 keV helium ion irradiation

Vanadium dioxide (VO 2 ) manifests an abrupt metal–insulator transition (MIT) from monoclinic to rutile phases, with potential use for tunable electronic and optical properties and spiking neuromorphic devices. Understanding pathways to modulate electronic transport in VO 2 , as well as its response to irradiation (e.g., for space applications), is critical to better enable these applications. In this work, we investigate the selective modulation of electronic transport in VO 2 films subject to different 10 keV helium ion (He + ) fluences. Under these conditions, the resistivity in the individual monoclinic and rutile phases varied by 50%–200%, while the MIT transformation temperature remains constant within 4 °C independent of irradiation fluence. Importantly, different trends in the resistivity of the monoclinic and rutile phases were observed both as a function of total He fluence as well as in films grown on different substrates (amorphous SiO 2 /Si vs single crystal Al 2 O 3 ). Through a combination of measurements including majority carrier sign via Seebeck, low frequency noise, and TEM, our investigation supports the presence of different kinds of point defects (V in; O in), which may arise due to grain boundary defect interactions. Our work suggests the utility of He irradiation for the selective modulation of VO 2 transport properties for neuromorphic, in contrast to other established but non-selective methods, like doping.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Turn-On Conductivity with Proton-Coupled Electron Transport in Metal–Organic Frameworks

Proton-coupled electron transfer (PCET) has been studied for decades in the context of molecular reactivity, but its impact on long-range electron transport is barely understood. When defined broadly as ion-coupled charge transport (ICCT), relevant systems include lithium-ion battery electrodes, electrochromic coatings, and myriad electrocatalysts. Despite ample evidence that ion-electron coupling enhances or diminishes the performance of these devices, little is known about the experimental signatures of ICCT and the microscopic factors that govern its mechanism. Here, we expect that ion-electron coupling becomes especially relevant in high surface area materials, such as the layered electrodes of intercalation batteries, due to the close proximity of itinerant electrons and electrolyte. Here, we report an electrochemical investigation into a family of metal-organic frameworks (MOFs) that serves as a well-defined platform for understanding the effect of ICCT on both elec- tronic and ionic conductivity. Through photochemical doping of e - –H + pairs and introduction of solvent guest molecules, the Ti-containing MOFs convert from electronic-only insulators conductors (σ e ≈ 10 -12 S cm -1 ) to mixed ion-electron semiconduc- tors (σ e ≈ 10 -7 S cm -1 , σ ion ≈ 10 -5 S cm -1 ). Direct current and alternating current techniques support the existence of proton- electron coupling and, critically, that improved ionic conductivity enhances electronic conductivity. Taken together, these results provide direct evidence that PCET enables long-range charge transport and generalized electrochemical tools and synthetic methods for studying ion-electron coupling in materials broadly.

Charge transport↗
DOE OSTI2022

Generalized design principles for hydrodynamic electron transport in anisotropic metals

Interactions of charge carriers with lattice vibrations, or phonons, play a critical role in unconventional electronic transport of metals and semimetals. Recent observations of phonon-mediated collective electron flow in bulk semimetals, termed electron hydrodynamics, present new opportunities in the search for strong electron-electron interactions in high carrier density materials. Here we present the general transport signatures of such a second-order scattering mechanism, along with analytical limits at the Eliashberg level of theory. We study electronic transport, using ab initio calculations, in finite-size channels of semimetallic ZrSiS and TaAs 2 with and without topological band crossings, respectively. The order of magnitude separation between momentum-relaxing and momentum-conserving scattering length scales across a wide temperature range make both of them promising candidates for further experimental observation of electron hydrodynamics. More generally, our calculations suggest that the hydrodynamic transport regime does not, to first order, rely on the topological nature of the bands. Finally, we discuss general design principles guiding future search for hydrodynamic candidates, based on the analytical formulation and our ab initio predictions. Further, we find that systems with strong electron-phonon interactions, reduced electronic phase space, and suppressed phonon-phonon scattering at temperatures of interest are likely to feature hydrodynamic electron transport. We predict that layered and/or anisotropic semimetals composed of half-filled d shells and light group V/VI elements with lower crystal symmetry are promising candidates to observe hydrodynamic phenomena in the future.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Anomalous electronic transport in high-mobility Corbino rings

We report low-temperature electronic transport measurements performed in two multi-terminal Corbino samples formed in GaAs/Al-GaAs two-dimensional electron gases (2DEG) with both ultra-high electron mobility ( ≳ 20 × 10 6 cm 2 / Vs) and with distinct electron density of 1.7 and 3.6 × 10 11 cm -2 . In both Corbino samples, a non-monotonic behavior is observed in the temperature dependence of the resistance below 1 K. Surprisingly, a sharp decrease in resistance is observed with increasing temperature in the sample with lower electron density, whereas an opposite behavior is observed in the sample with higher density. To investigate further, transport measurements were performed in large van der Pauw samples having identical heterostructures, and as expected they exhibit resistivity that is monotonic with temperature. Finally, we discuss the results in terms of various lengthscales leading to ballistic and hydrodynamic electronic transport, as well as a possible Gurzhi effect.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Energetic Electron Transport in Magnetized Plasma with Magnetic Islands (Final Technical Report)

The main scientific goal of this project was to investigate the interactions between energetic electrons and magnetic islands in magnetized plasmas from lab to space. The proposed plan of addressed the following specific objectives: (1) Determine if energetic electrons are trapped by magnetic islands. Specifically, test the hypothesis that energetic electrons are trapped near island O-points due to stable orbits and de-confined near island X-points due to X-point tangles. (2) Determine how electron transport changes with island width and location. Specifically, test the hypothesis that electrons are accelerated by contracting magnetic islands through a Fermi acceleration process. (3) Assess how electron transport is affected by island dynamics, including island rotation, bifurcation, and/or island overlap. Specifically, test the hypothesis that electrons are deconfined and possibly accelerated during island rotations, bifurcations, and overlap due to stochastization of the magnetic field lines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Ultrafast time-resolved 2D imaging of laser-driven fast electron transport in solid density matter using an x-ray free electron laser

High-power, short-pulse laser-driven fast electrons can rapidly heat and ionize a high-density target before it hydrodynamically expands. The transport of such electrons within a solid target has been studied using two-dimensional (2D) imaging of electron-induced Kα radiation. However, it is currently limited to no or picosecond scale temporal resolutions. Here, we demonstrate femtosecond time-resolved 2D imaging of fast electron transport in a solid copper foil using the SACLA x-ray free electron laser (XFEL). An unfocused collimated x-ray beam produced transmission images with sub-micron and ~10 fs resolutions. The XFEL beam, tuned to its photon energy slightly above the Cu K-edge, enabled 2D imaging of transmission changes induced by electron isochoric heating. Time-resolved measurements obtained by varying the time delay between the x-ray probe and the optical laser show that the signature of the electron-heated region expands at ~25% of the speed of light in a picosecond duration. Time-integrated Cu Kα images support the electron energy and propagation distance observed with the transmission imaging. The x-ray near-edge transmission imaging with a tunable XFEL beam could be broadly applicable for imaging isochorically heated targets by laser-driven relativistic electrons, energetic protons, or an intense x-ray beam.

47 OTHER INSTRUMENTATION↗