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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Modulating Hole Transport in Multilayered Photocathodes with Derivatized p-Type Nickel Oxide and Molecular Assemblies for Solar-Driven Water Splitting

We report here a new photocathode composed of a bi-layered doped NiO film topped by a macro-mesoporous ITO (ioITO) layer with molecular assemblies attached to the ioITO surface. The NiO film containing a 2% K+ doped NiO inner layer and a 2% Cu2+ doped NiO outer layer provides sufficient driving force for hole transport after injection to NiO by the molecular assembly. The tri-layered oxide, NiK0.02O | NiCu0.02O | ioITO, sensitized by a ruthenium polypyridyl dye and functionalized with a nickel-based hydrogen evolution catalyst, outperforms its counterpart, NiO | NiO | ioITO, in photocatalytic hydrogen evolution from water over a period of several hours with a Faradaic yield of ~90%.

Shan, Bing↗
DOE OSTI2021

Atmospheric Transport of North African Dust-Bearing Supermicron Freshwater Diatoms to South America: Implications for Iron Transport to the Equatorial North Atlantic Ocean

The equatorial North Atlantic Ocean (NAO) is a nutrient-limited ecosystem that relies on the deposition of long-range transported iron (Fe)-containing aerosols to stimulate primary productivity. Using microscopy, we characterized supermicron and supercoarse mode African aerosols transported to the western NAO in boreal winter/spring. In this work, we detected three particle types including African dust, primary biological aerosol particles, and freshwater diatoms (FDs). FDs contained 4% Fe by weight due to surficial dust inclusions that may be susceptible to chemical processing and dissolution. FDs were typically larger than dust particles and comprised 38% of particles between 10 and 18 μm in diameter. The low density, high surface-area-to-volume ratio, and large aspect ratios of FD particles suggest a mechanism by which they can be carried great distances aloft. These same properties likely increase the residence time of FDs in surface waters thereby increasing the time for Fe dissolution and their potential impact on marine biogeochemical cycles.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Carbon Outgassing in the Antarctic Circumpolar Current Is Supported by Ekman Transport From the Sea Ice Zone in an Observation‐Based Seasonal Mixed‐Layer Budget

Despite its importance for the global cycling of carbon, there are still large gaps in our understanding of the processes driving annual and seasonal carbon fluxes in the high-latitude Southern Ocean. This is due in part to a historical paucity of observations in this remote, turbulent, and seasonally ice-covered region. Here, we use autonomous biogeochemical float data spanning 6 full seasonal cycles and with circumpolar coverage of the Southern Ocean, complemented by atmospheric reanalysis, to construct a monthly climatology of the mixed layer budget of dissolved inorganic carbon (DIC). We investigate the processes that determine the annual mean and seasonal cycle of DIC fluxes in two different zones of the Southern Ocean—the Sea Ice Zone (SIZ) and Antarctic Southern Zone (ASZ). We find that, annually, mixing with carbon-rich waters at the base of the mixed layer supplies DIC which is, in the ASZ, either used for net biological production or outgassed to the atmosphere. In contrast, in the SIZ, where carbon outgassing and the biological pump are weaker, the surplus of DIC is instead advected northward to the ASZ. In other words, carbon outgassing in the southern Antarctic Circumpolar Current (ACC), which has been attributed to remineralized carbon from deep water upwelled in the ACC, is also due to the wind-driven transport of DIC from the SIZ. These results stem from the first observation-based carbon budget of the circumpolar Southern Ocean and thus provide a useful benchmark to evaluate climate models, which have significant biases in this region.

Sauvé, Jade↗
DOE OSTI2023

Structural basis of promiscuous substrate transport by Organic Cation Transporter 1

Organic Cation Transporter 1 (OCT1) plays a crucial role in hepatic metabolism by mediating the uptake of a range of metabolites and drugs. Genetic variations can alter the efficacy and safety of compounds transported by OCT1, such as those used for cardiovascular, oncological, and psychological indications. Despite its importance in drug pharmacokinetics, the substrate selectivity and underlying structural mechanisms of OCT1 remain poorly understood. Here, we present cryo-EM structures of full-length human OCT1 in the inward-open conformation, both ligand-free and drug-bound, indicating the basis for its broad substrate recognition. Comparison of our structures with those of outward-open OCTs provides molecular insight into the alternating access mechanism of OCTs. We observe that hydrophobic gates stabilize the inward-facing conformation, whereas charge neutralization in the binding pocket facilitates the release of cationic substrates. These findings provide a framework for understanding the structural basis of the promiscuity of drug binding and substrate translocation in OCT1.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Li iontronics in single-crystalline T-Nb2O5 thin films with vertical ionic transport channels

Abstract The niobium oxide polymorph T -Nb 2 O 5 has been extensively investigated in its bulk form especially for applications in fast-charging batteries and electrochemical (pseudo)capacitors. Its crystal structure, which has two-dimensional (2D) layers with very low steric hindrance, allows for fast Li-ion migration. However, since its discovery in 1941, the growth of single-crystalline thin films and its electronic applications have not yet been realized, probably due to its large orthorhombic unit cell along with the existence of many polymorphs. Here we demonstrate the epitaxial growth of single-crystalline T -Nb 2 O 5 thin films, critically with the ionic transport channels oriented perpendicular to the film’s surface. These vertical 2D channels enable fast Li-ion migration, which we show gives rise to a colossal insulator–metal transition, where the resistivity drops by 11 orders of magnitude due to the population of the initially empty Nb 4 d 0 states by electrons. Moreover, we reveal multiple unexplored phase transitions with distinct crystal and electronic structures over a wide range of Li-ion concentrations by comprehensive in situ experiments and theoretical calculations, which allow for the reversible and repeatable manipulation of these phases and their distinct electronic properties. This work paves the way for the exploration of novel thin films with ionic channels and their potential applications.

Chemistry↗
DOE OSTI2018

Simulation of solute transport through heterogeneous networks: analysis using the method of moments and the statistics of local transport characteristics

We used a time domain random walk approach to simulate passive solute transport in networks. In individual pores, solute transport was modeled as a combination of Poiseuille flow and Taylor dispersion. The solute plume data were interpreted via the method of moments. Analysis of the first and second moments showed that the longitudinal dispersivity increased with increasing coefficient of variation of the pore radii CV and decreasing pore coordination number Z. The third moment was negative and its magnitude grew linearly with time, meaning that the simulated dispersion was intrinsically non-Fickian. The statistics of the Eulerian mean fluid velocities $\hat{u}_i$, the Taylor dispersion coefficients $\hat{D}_i$ and the transit times $\hat{t}_i$ were very complex and strongly affected by CV and Z. In particular, the probability of occurrence of negative velocities grew with increasing CV and decreasing Z. Hence, backward and forward transit times had to be distinguished. The high-τ branch of the transit-times probability curves had a power law form associated to non-Fickian behavior. However, the exponent was insensitive to pore connectivity, although variations of Z affected the third moment growth. Thus, we conclude that both the low- and high-τ branches played a role in generating the observed non-Fickian behavior.

Li, Min↗
DOE OSTI2021

Novel features and GPU performance analysis for EM particle transport in the Celeritas code

Celeritas is a new computational transport code designed for high-performance simulation of high-energy physics detectors. This work describes some of its current capabilities and the design choices that enable the rapid development of efficient on-device physics. The abstractions that underpin the code design facilitate low-level performance tweaks that require no changes to the higher-level physics code. We evaluate a set of independent changes that together yield an almost 40% speedup over the original GPU code for a net performance increase of 220× for a single GPU over a single CPU running 8.4M tracks on a small demonstration physics app.

Johnson, Seth R.↗
DOE OSTI2012

Structural, magnetic, and electron transport properties of MnBi:Fe thin films

The structural, magnetic, and electron transport properties of Mn{sub 55-x}Fe{sub x}Bi{sub 45} (x = 0, 2, 4, 5, 8, 11, 13, 16) films prepared by multilayer deposition and annealing using e-beam evaporation have been investigated. Fe doping has produced a significant change in the magnetic properties of the samples including the decrease in saturation magnetization and magnetocrystalline anisotropy and increase in coercivity. Although the magnetization shows a smooth decrease with increasing Fe concentration, the coercivity jumps abruptly from 8.5 kOe to 22 kOe as Fe content changes from 4% to 5%, but the change in coercivity is small as the concentration goes beyond 5%. The temperature dependence of resistivity shows that the samples with low Fe concentration ({<=}4%) are metallic, but the resistivity increases unexpectedly as the concentration reaches 5%, where the resistance increases with decreasing temperature below 300 K. First-principle calculations suggest that the observed magnetic properties can be understood as the consequences of competing ferromagnetic and antiferromagnetic exchange interactions between the interstitial atom and the rest of the MnBi lattice.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Electronic and thermal transport in GeTe: A versatile base for thermoelectric materials

GeTe is a narrow-band gap semiconductor, where Ge vacancies generate free charge carriers, holes, forming a self-dopant degenerate system with p-type conductivity, and serves as a base for high-performance multicomponent thermoelectric materials. There is a significant discrepancy between the electronic and thermal transport data for GeTe-based materials reported in the literature, which obscures the baseline knowledge and prevents a clear understanding of the effect of alloying GeTe with various elements. A comprehensive study including XRD, SEM, EDS, Seebeck coefficient, electrical resistivity, thermal conductivity, and {sup 125}Te NMR of several GeTe samples was conducted. Similar Seebeck coefficient and electrical resistivity are observed for all GeTe samples used showing that the concentration of Ge vacancies generating charge carriers is constant along the ingot. Very short {sup 125}Te NMR spin-relaxation time agrees well with high carrier concentration obtained from the Hall effect measurements. Our data show that at ∼700 K, GeTe has a very large power factor, 42 μWcm{sup −1}K{sup −2}, much larger than that of any high efficiency thermoelectric telluride at these temperatures. Electronic and thermal properties of GeTe are compared to PbTe, another well-known thermoelectric material, where free charge carriers, holes or electrons, are generated by vacancies on Pb or Te sites, respectively. Discrepancy in the data for GeTe reported in literature can be attributed to the variation in the Ge:Te ratio of solidified samples as well as to different conditions of measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Shape controlled Sn doped ZnO nanostructures for tunable optical emission and transport properties

Pure and Sn doped ZnO nanostructures have been grown on SiO{sub 2}/Si substrates by vapor-solid technique without using any catalysts. It has been found that the morphology of the nanostructures depend strongly on the growth temperature and doping concentration. By proper tuning of the growth temperature, morphology of pure ZnO can be changed from tetrapods to multipods. On the other hand, by varying the doping concentration of Sn in ZnO, the morphology can be tuned from tetrapods to flower-like multipods to nanowires. X-ray diffraction pattern reveals that the nanostructures have a preferred (0002) growth orientation, and they are tensile strained with the increase of Sn doping in ZnO. Temperature-dependent photoluminescence characteristics of these nanostructures have been investigated in the range from 10 to 300 K. Pure ZnO tetrapods exhibited less defect state emissions than that of pure ZnO multipods. The defect emission is reduced with low concentration of Sn doping, but again increases at higher concentration of doping because of increased defects. Transport properties of pure and Sn doped ZnO tetrapods have been studied using complex-plane impedance spectroscopy. The contribution from the arms and junctions of a tetrapod could be distinguished. Sn doped ZnO samples showed lower conductivity but higher relaxation time than that of pure ZnO tetrapods.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Phonon-limited low-field mobility in silicon: Quantum transport vs. linearized Boltzmann Transport Equation

We propose to check and validate the approximations made in dissipative quantum transport (QT) simulations solved in the Non-equilibrium Green's Function formalism by comparing them with the exact solution of the linearized Boltzmann Transport Equation (LB) in the stationary regime. For that purpose, we calculate the phonon-limited electron and hole mobility in bulk Si and ultra-scaled Si nanowires for different crystal orientations 〈100〉, 〈110〉, and 〈111〉. In both QT and LB simulations, we use the same sp{sup 3}d{sup 5}s{sup *} tight-binding model to describe the electron/hole properties and the same valence-force-field approach to account for the phonon properties. It is found that the QT simplifications work well for electrons, but are less accurate for holes, where a renormalization of the phonon scattering strength is proved useful to improve the results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Geometry of matrix product states: Metric, parallel transport, and curvature

We study the geometric properties of the manifold of states described as (uniform) matrix product states. Due to the parameter redundancy in the matrix product state representation, matrix product states have the mathematical structure of a (principal) fiber bundle. The total space or bundle space corresponds to the parameter space, i.e., the space of tensors associated to every physical site. The base manifold is embedded in Hilbert space and can be given the structure of a Kähler manifold by inducing the Hilbert space metric. Our main interest is in the states living in the tangent space to the base manifold, which have recently been shown to be interesting in relation to time dependence and elementary excitations. By lifting these tangent vectors to the (tangent space) of the bundle space using a well-chosen prescription (a principal bundle connection), we can define and efficiently compute an inverse metric, and introduce differential geometric concepts such as parallel transport (related to the Levi-Civita connection) and the Riemann curvature tensor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Full-dispersion Monte Carlo simulation of phonon transport in micron-sized graphene nanoribbons

We simulate phonon transport in suspended graphene nanoribbons (GNRs) with real-space edges and experimentally relevant widths and lengths (from submicron to hundreds of microns). The full-dispersion phonon Monte Carlo simulation technique, which we describe in detail, involves a stochastic solution to the phonon Boltzmann transport equation with the relevant scattering mechanisms (edge, three-phonon, isotope, and grain boundary scattering) while accounting for the dispersion of all three acoustic phonon branches, calculated from the fourth-nearest-neighbor dynamical matrix. We accurately reproduce the results of several experimental measurements on pure and isotopically modified samples [S. Chen et al., ACS Nano 5, 321 (2011);S. Chen et al., Nature Mater. 11, 203 (2012); X. Xu et al., Nat. Commun. 5, 3689 (2014)]. We capture the ballistic-to-diffusive crossover in wide GNRs: room-temperature thermal conductivity increases with increasing length up to roughly 100 μm, where it saturates at a value of 5800 W/m K. This finding indicates that most experiments are carried out in the quasiballistic rather than the diffusive regime, and we calculate the diffusive upper-limit thermal conductivities up to 600 K. Furthermore, we demonstrate that calculations with isotropic dispersions overestimate the GNR thermal conductivity. Zigzag GNRs have higher thermal conductivity than same-size armchair GNRs, in agreement with atomistic calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗