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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Possible surface magnetism in the topological Kondo insulator candidate FeSi

Our group has previously reported the existence of a conducting surface state (CSS) in FeSi, a candidate for a d-electron topological Kondo insulator (TKI), at low temperature. In this paper, we present the electrical transport properties of single crystals of FeSi studied in the phase space of temperature (T), magnetic field (B), and the angle (θ) between the electrical current and B. The normalized T-dependent electrical resistance (R) of a successively thinned FeSi crystal provides further confirmation of the existence of a CSS. We report that, in the CSS, the magnetoresistance (MR) exhibits a hysteresis loop bounded within ±0.5 T, suggesting two-dimensional magnetic ordering. The hysteretic MR is asymmetric in B and anisotropic with respect to θ. Further exploration of R(θ) at a fixed field of 9 T reveals an initial progressive rotation of the axis for twofold rotational symmetry from 2 to 10 K, then a stabilized axis for twofold symmetry until, at T > 40 K, the anisotropy vanishes, coincident with the disappearance of the CSS. Furthermore, these observations point to a possible magnetically ordered surface state that has been reported in similar systems such as FeSi nanofilms and bulk SmB 6 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Impact of Side Chain Chemistry on Lithium Transport in Mixed Ion–Electron-Conducting Polymers

We discuss how typical design strategies for mixed ion-electron conduction in polymers have focused on overall ionic conductivity, without specificity for anion vs. cation conduction. Here, we demonstrate that side chain chemistry can be used to control Li+ conductivity in semiconducting polymers. This design principle is significant for applications which require Li+ specific transport, such as Li-ion batteries. We show that a polythiophene functionalized with an ionic liquid side chain demonstrates higher conductivity and lithium transference than a more commonly studied ether-functionalized P3AT derivative. Poly(3-(6’-(N-methylimidazolium) hexyl)thiophene TFSI–) (P3HT-Im+TFSI–) can solvate and conduct ions up to salt concentrations of r=1.0 (where r = [moles of salt]/[moles of monomer]) while achieving ionic conductivity of ≈10–3 S/cm at 80°C, and a lithium transference number of 0.36. On the other hand, poly(3¬-(methoxyethoxyethoxymethyl) thiophene) (P3MEEMT) shows a peak conductivity of ≈10–5 S/cm at r=0.05 and 80°C, with near zero lithium transport. This work shows that multiple high dielectric moieties can be used to drive ion conduction in semiconducting polymers, but diffuse, cationic side chains such as imidazolium are preferred for Li-ion conduction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Ion Mobilities, Transference Numbers, and Inverse Haven Ratios of Polymeric Ionic Liquids

We probe the ion mobilities, transference numbers, and inverse Haven ratio of ionic liquids and polymerized ionic liquids as a function of their molecular weight using a combination of atomistic equilibrium and nonequilibrium molecular dynamics simulations. In contrast to expectations, we demonstrate that the inverse Haven ratio increases with increasing degree of polymerization (N) and then decreases at larger N. For a fixed center of mass reference frame, we demonstrate that such results arise as a consequence of the strong cation–cation correlated motions, which exceed (in magnitude) the selfdiffusivity of cations. Together, our findings challenge the premise underlying the pursuit of pure polymeric ionic liquids as high transference number, single-ion conducting electrolytes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Controlled Hysteresis of Conductance in Molecular Tunneling Junctions

The problem this paper addresses is the origin of the hysteretic behavior in two-terminal molecular junctions made from an EGaIn electrode and self-assembled monolayers of alkanethiolates terminated in chelates (transition metal dichlorides complexed with 2,2'-bipyridine; BIPY-MCl 2 ). The hysteresis of conductance displayed by these BIPY-MCl 2 junctions changes in magnitude depending on the identity of the metal ion (M) and the window of the applied voltage across the junction. The hysteretic behavior of conductance in these junctions appears only in an incoherent (Fowler–Nordheim) tunneling regime. When the complexed metal ion is Mn(II), Fe(II), Co(II), or Ni(II), both incoherent tunneling and hysteresis are observed for a voltage range between +1.0 V and –1.0 V. When the metal ion is Cr(II) or Cu(II), however, only resonant (one-step) tunneling is observed, and the junctions exhibit no hysteresis and do not enter the incoherent tunneling regime. Using this correlation, the conductance characteristics of BIPY-MCl 2 junctions can be controlled. Furthermore, this voltage-induced change of conductance demonstrates a simple, fast, and reversible way (i.e., by changing the applied voltage) to modulate conductance in molecular tunneling junctions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Railroad block/grade crossing warning system

A train safety system comprises a cable connected to at least two conducting contacts, an electrical load between said two conducting magnetic contacts, and a DC track circuit associated with railroad tracks wherein the at least two conducting plates can be connected to each of the railroad rails in order to shunt the DC track circuit and alert oncoming trains of fouling of the tracks or crossing ahead.

42 ENGINEERING↗
DOE OSTI2021

Surface and Bulk Oxygen Kinetics of BaCo 0.4 Fe 0.4 Zr 0.2-X Y X O 3-δ Triple Conducting Electrode Materials

Triple ionic-electronic conductors have received much attention as electrode materials. In this work, the bulk characteristics of oxygen diffusion and surface exchange were determined for the triple-conducting BaCo 0.4 Fe 0.4 Zr 0.2-X Y X O 3-δ suite of samples. Y substitution increased the overall size of the lattice due to dopant ionic radius and the concomitant formation of oxygen vacancies. Oxygen permeation measurements exhibited a three-fold decrease in oxygen permeation flux with increasing Y substitution. The DC total conductivity exhibited a similar decrease with increasing Y substitution. These relatively small changes are coupled with an order of magnitude increase in surface exchange rates from Zr-doped to Y-doped samples as observed by conductivity relaxation experiments. The results indicate that Y-doping inhibits bulk O 2- conduction while improving the oxygen reduction surface reaction, suggesting better electrode performance for proton-conducting systems with greater Y substitution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Composite fermion nonlinear sigma models

We study particle-hole symmetry at the integer quantum Hall plateau transition using composite fermion mean-field theory. Because this theory implicitly includes some electron-electron interactions, it also has applications to certain fractional quantum Hall plateau transitions. Previous work [P. Kumar et al., Phys. Rev. B 100, 235124 (2019)] using this approach showed that the diffusive quantum criticality of this transition is described by a nonlinear sigma model with topological θ = π term. This result, which holds for both the Dirac and Halperin, Lee, and Read composite fermion theories, signifies an emergent particle-hole (reflection) symmetry of the integer (fractional) quantum Hall transition. Here we consider the stability of this result to various particle-hole symmetry-violating perturbations. In the presence of quenched disorder that preserves particle-hole symmetry, we find that finite longitudinal conductivity at this transition requires the vanishing of a symmetry-violating composite fermion effective mass, which if present would generally lead to θ ≠ π and a corresponding violation of particle-hole symmetric electrical transport σ xy ≠ $\frac1{2}$$\frac{e^2}{h}$ . When the disorder does not preserve particle-hole symmetry, we find that θ can vary continuously within the diffusive regime. Our results call for further study of the universality of the quantum Hall plateau transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

The critical role of synthesis conditions on small polaron carrier concentrations in hematite—A first-principles study

Achieving highly efficient energy conversion with transition metal oxides necessitates overcoming conductivity limitations due to the formation of small polarons. Detailed understanding of the interplay among intrinsic defects, dopants, and electron polarons can help devise strategies for achieving higher carrier concentrations, therefore improving carrier conductivity. This work employs first-principles calculations to reliably predict electron polaron concentrations in a prominent polaronic oxide, hematite (Fe 2 O 3 ), by resolving interactions between charged defects and electron polarons and keeping charge neutrality condition among all charged species. This work addresses that both V O and Fe i can be primary donors in undoped hematite depending on the synthesis conditions, such as synthesis temperature and oxygen partial pressure, despite the fact that V O owns an extremely high ionization energy compared to k B T. Furthermore, from calculations of a plethora of n-type dopants (group IV and V elements), we find that Ti, Ge, Sb, and Nb are able to raise electron polaron concentrations in hematite significantly without considering dopant clustering. However, the magnitude of electron polaron concentration increase would be smaller if the dopant has a high tendency of clustering, such as Ti. Here we reveal the critical role of synthesis conditions on tuning electron polaron concentrations of both undoped and doped hematite. Our theoretical analysis provides important insights and general design principles for engineering more conductive polaronic oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2025

EVSE Characterization: V2G EVSE Comparison

As part of the U.S. Department of Energy EVs@Scale consortium Next-Generation Profiles project, results and analysis from the characterization of high-power conductive and wireless charging infrastructure are presented. This characterization is conducted over a wide range of direct current (DC) current and DC voltage operation for nominal test conditions and off-nominal test conditions. Test plans and procedures were developed to define the test configurations and requirements, measurement parameters, and test procedures used throughout testing. Results from a 2024 study conducted on electric vehicle supply equipment (EVSE) characterization by the Idaho National Laboratory (INL) include two bi-directional vehicle-to-grid (V2G) capable EVSEs. These EVSE are referred to as V2G-EVSE9 and V2G-EVSE10. Laboratory testing is conducted at nominal test conditions to characterize the power transfer capabilities, efficiency, power factor, and other power quality metrics of the two DC EVSEs capable of V2G bi-directional power transfer. Results from testing show the performance is consistent for V2G-EVSE9 and V2G-EVSE10 when comparing charging to discharging performance, except for V2G-EVSE10 for power transfer when operating above 70% of the rated DC current. V2G-EVSE10 efficiency is >98% while charging and <91% while discharging at the same operating conditions, near maximum-rated current, at 300VDC. In contrast, V2G-EVSE9 results are consistent for charging and discharging. This EVSE is nearly 96% efficient while charging or discharging when operating over 50% of rated AC power. V2G EVSE performance is also characterized during off-nominal AC grid conditions involving AC voltage deviation (426 VAC to 518 VAC), AC frequency deviation of +2% (58.8 Hz to 61.2 Hz), and AC voltage harmonics injection. Many test conditions have little-to-no impact on performance characteristics of the two EVSEs; however, there are a few notable findings with significant power transfer capability impacts. AC voltage harmonics injection resulted in negative impacts on power quality attributes for both EVSEs, but with no impact on power transfer capability. Off-nominal AC voltage and frequency conditions resulted in unstable or lack of power transfer capability for both EVSEs. V2G-EVSE9 is unable to transfer power when AC voltage is >300V L-N. V2G-EVSE10 is unable to transfer power when AC frequency deviation exceeds +0.8%. V2G energy management system transient response and latency are quantified during laboratory testing. V2G-EVSE9 and V2G-EVSE10 utilize cloud-based V2G energy management systems that command the power transfer level between the EVSE and EV. The latency and response characteristics of the entire systems (web-based user interface, V2G energy management system, cellular communications, and EVSE response) are quantified through laboratory testing for V2G-EVSE9 and V2G-EVSE10. V2G-EVSE9 latency ranges from 0.8 to 1.8 seconds, whereas V2G-EVSE10 latency ranges from 3.4 to 8.8 seconds. The ramp rate to a change in power transfer request also differs between the two EVSEs. V2G-EVSE10 ramp rate ranges from 50% to -250% of rated AC power per second, whereas V2G-EVSE9 rate ranges from 95% to -95% of rated AC power per second. At the highest rate of change in power transfer, V2G-EVSE10 can change from full charge power to full discharge power in less than one second. The V2G EVSE characterization presented in this report provides valuable insights and results for use by numerous entities. This includes modeling and simulation organizations, decision makers, fleet planning, industry stakeholders, and many others involved with the development and deployment of electrified transportation technologies. Additional high-power DC chargers, bidirectional chargers, and inductive power transfer EVSE characterization results are anticipated from additional EVSE brands and models, which will be detailed in future publications in support of the U.S. Department of Energy EVs@Scale consortium Next-Gen Profiles project.

25 ENERGY STORAGE↗
DOE OSTI2023

Co-located temperature and electrical resistivity measurements for permafrost mapping, Teller 27, Teller 47 and Kougarok 64, Seward Peninsula, Alaska, late summers of 2018, 2019, 2021, and 2022

This data set contains co-located shallow soil (0.8m below ground level) and electrical resistivity at various depth extracted from Electrical Resistivity Tomography (ERT) measurements. Data were acquired at three watersheds on the southern Seward Peninsula during the late summers of 2018, 2019, 2021, and 2022. The three watersheds are located along the Nome-Teller Highway at mile markers 27 and 47, and along Kougarok Road mile marker 64. The co-located temperature and electrical resistivity data were used to (1) map the spatial extend of near surface permafrost, and (2) for supervised classification of permafrost bodies. This dataset contains .csv, .txt, .srv files and flmd reporting format with data dictionary. Find information about the .srv files at "https://e4d-userguide.pnnl.gov/e4d_guide/elec/e4d_e4d-survey.html". The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Ionic Conductivity Enhancement of Polymer Electrolytes by Directed Crystallization

Here, we report that hot stretching of poly(ethylene oxide) (PEO)-based solid polymer electrolytes (SPEs) can lead to a preferred orientation of PEO crystalline lamellae, thereby reducing the tortuosity of the ion-conduction pathway along the thickness direction of the SPE film, causing improved ionic conductivity. The hot stretching method is implemented by stretching SPE films above the melting point of PEO in an inert environment followed by crystallization at room temperature while maintaining the applied strain. The effect of hot stretching on the crystalline orientation, crystallinity, morphology, and ion transport in PEO with two types of salts, lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and lithium triflate (LiCF3SO3), is investigated in detail. Wide-angle X-ray scattering (WAXS) and small-angle X-ray scattering (SAXS) show that the orientation of PEO crystalline lamellae induces the formation of a short ion-conduction pathway along the through-plane direction of the SPE films, leading to 1.4- to 3.5-fold enhancement in the through-plane ionic conductivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

High Thermopower in a Zn-Based 3D Semiconductive Metal–Organic Framework

Conductive metal–organic frameworks (c-MOFs) have drawn increasing attention for their outstanding performance in energy-related applications. However, the majority of reported c-MOFs are based on 2D structures. Synthetic strategies for 3D c-MOFs are under-explored, leaving unrealized functionality in both their structures and properties. Here in this paper we report a 3D c-MOF, namely Zn-HAB, designed through topological analysis. Comprising a nitrogen donor linker, hexaaminobenzene, and Zn(II) node, Zn-HAB was found to have microporosity with a band-gap of approximately 1.68 eV. The relatively large band-gap results in a modest conduc-tivity of 0.86 mS cm -1 and a high Seebeck coefficient of 200 μV K -1 at 300 K. The power factor of 3.44 nW m -1 K -2 constitutes the first report of the thermoelectric properties of an intrinsically conductive 3D MOF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Quantum physical reality of polar-nonpolar oxide heterostructures

Conducting interfaces between polar and nonpolar insulating oxides, e.g., LaAlO 3 /SrTiO 3 , have generated interest for both fundamental physics and oxide-electronics applications. Current understanding is based on an amalgamation of a classical electrostatic model (polar catastrophe model) that was originally derived for semi-infinite solids and quantum density-functional-theory (DFT) results on ultrathin films. Here we report comprehensive DFT calculations that unveil a very different purely quantum physical reality. We show that, for ultrathin polar films, the interfacial dipole does not control the electrostatic potential in the polar film—the surface and interface play equal roles, and the absence or presence of centrosymmetry in the physical LAO film results in different, purely quantum mechanisms for the generation of a conducting interface, neither involving physical-charged transfer. Predictions are made that can be tested and can guide technology development.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Direct Laser Writing Crystal Polymorphs of Organic Semiconductors for Phase Change Electronics

The many diverse polymorphic behaviors observed in organic electronic materials offer opportunities to modulate electronic properties through reversibly switching crystal structures. Here, we access the prolific polymorphism observed in two-dimensional quinoidal terthiophene via laser writing to locally heat and direct the phase transitions. We access a metastable polymorph IV through rapid cooling and observe distinct symmetry as well as packing through grazing incidence X-ray diffraction (GIXD). Using our open-source PolyChemPrint patterning platform, we direct laser heating to initiate the IV-I transition, switching the conductance by >2 orders of magnitude. Here, this is confirmed via a combination of GIXD and Raman spectroscopy. Finally, we demonstrate switching of transistor devices as well as discrete tuning of conductance via laser writing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Strongly Correlated Ion Dynamics in Plastic Ionic Crystals and Polymerized Ionic Liquids

Understanding the mechanisms controlling ionic conductivity is critical for the development of the next generation of batteries and supercapacitors. This paper discusses the significant role played by ionic correlations in conductivity of concentrated ionic systems. Our studies of an organic ionic plastic crystal reveal that correlations in ions dynamics suppress conductivity by 25–100 times in comparison to the expected uncorrelated ionic conductivity estimated from the Nernst–Einstein relationship. Furthermore, additional analysis also demonstrates that ionic correlations suppress conductivity in polymerized ionic liquids and gel by ~10 times. Thus, ionic correlations, usually neglected in many studies, play a very important role in conductivity of concentrated ionic systems. These results cannot be explained by a diffusion of ion pairs because all these systems are essentially single ion conductors. In contrast, strongly correlated motions of mobile ions with the same charge (cation–cation or anion–anion correlations) are the major mechanism suppressing the ionic conductivity in these systems. Finally, on the basis of these results, we emphasize that charge transport rather than ion diffusion is critical for electrolyte performance and suggest the potential design of plastic crystals and polymer electrolytes with enhanced ionic conductivity.

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

Formation and Evolution of Metallocene Single-Molecule Circuits with Direct Gold-π Links

Single molecule circuits with group 8 metallocenes are formed without additional linker groups in Scanning Tunnelling Microscope-based break junction (STMBJ) measurements at cryogenic and room temperature conditions with gold (Au) electrodes. We investigate the nature of this direct gold-π binding motif and its affect on molecular conductance and persistence characteristics during junction evolution. The measurement technique under cryogenic conditions tracks molecular plateaus through the full cycle of extension and compression. Analysis reveals that junction persistence when the metal electrodes are pushed together correlates with whether electrodes are locally sharp or blunt, suggesting distinct scenarios for metallocene junction formation and evolution. The top and bottom surfaces of the "barrel" shaped metallocenes present the electron-rich π system of cyclopentadienyl rings which interacts with the gold electrodes in two distinct ways. An undercoordinated gold atom on a sharp tip forms a donor-acceptor bond to a specific carbon atom in the ring. However, a small, flat patch on a dull tip can bind more strongly to the ring as a whole through Van der Waals interactions. Density functional theory (DFT) based calculations of model electrode structures provide an atomic-scale picture of these scenarios, demonstrating the role of these bonding motifs during junction evolution and showing that the conductance is relatively independent of tip atomic-scale structure. Furthermore, the non-specific interaction of the cyclopentadienyl rings with the electrodes enables extended conductance plateaus, a mechanism distinct from that identified for the more commonly studied, rod-shaped organic molecular wires.

25 ENERGY STORAGE↗