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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Biopolymer-supramolecular polymer hybrids for photocatalytic hydrogen production

Solar generation of H 2 is a promising strategy for dense energy storage. Supramolecular polymers composed of chromophore amphiphile monomers containing perylene monoimide (PMI) have been reported as crystalline light-harvesting assemblies for aqueous H 2 -evolving catalysts. Gelation of these supramolecular polymers with multivalent ions creates hydrogels with high diffusivity but insufficient mechanical stability and catalyst retention for reusability. We report here on using sodium alginate (SA) biopolymer to both induce supramolecular polymerization of PMI and co-immobilize them with catalysts in a robust hydrogel with high diffusivity that can also be 3D-printed. Faster mass transfer was achieved by controlling the material macrostructure by reducing gel diameter and microstructure by reducing biopolymer loading. Optimized gels produce H 2 at rates rivaling solution-based PMI and generate H 2 for up to 6 days. The PMI assemblies in the SA matrix create a percolation network capable of bulk-electron transfer under illumination. These PMI–SA materials were then 3D-printed on conductive substrates to create 3D hydrogel photoelectrodes with optimized porosity. The design of these versatile hybrid materials was bioinspired by the soft matter environment of natural photosynthetic systems and opens the opportunity to carry out light-to-fuel conversion within soft matter with arbitrary shapes and particular local environments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unraveling electrochemo-mechanical aspects of core–shell composite cathode for sulfide based all-solid-state batteries

All-solid-state lithium batteries (ASSLBs) are emerging as promising next-generation batteries for electric vehicles owing to their high energy densities and safety features. However, challenges such as inadequate material percolation and low cathode utilization often hinder their potential. This paper presents a core–shell approach to optimize the cathode active material (CAM) utilization. The resultant CAM composite showed high ionic conductivity, a highly dense microstructure with <10% porosity, and minimal stack pressure changes during electrochemical cycling. The maximum CAM utilization was achieved while effectively mitigating electrochemo-mechanical side reactions by applying a uniformly coated Li 6 PS 5 Cl solid electrolyte layer (≈500 nm) and a LiNbO 3 buffer layer (≈10 nm) onto LiNi 0.8 Mn 0.1 Co 0.1 O 2 particles (LPSCl@LNO@NMC). The engineered LPSCl@LNO@NMC composites, which incorporated a 5 wt% LPSCl coating on LNO@NMC powders, exhibited a dense microstructure that enhanced the mechanical stability at the cathode. Sulfide-based solid electrolyte (SSE)/SSE contact provided better ionic pathways within the composite and increased CAM utilization. Thus, an enhanced reversible capacity (197 mA h g -1 ) and exceptional high-rate cycling performance (86.3% capacity retention after 1000 cycles at 2C) were observed. These findings pave the way for the advancement and commercialization of high-performance ASSLBs.

25 ENERGY STORAGE↗
DOE OSTI2026

Superionic conduction in solid polymer electrolytes – decoupling ion transport from segmental relaxation

Solvent-free, solid polymer electrolytes (SPEs) are promising candidates for next-generation, electrochemical energy storage systems due to their potential to enhance safety and performance, enable flexible device architectures, and streamline manufacturing processes. Conventional SPEs suffer from limited ionic conductivity due to the strong coupling between ion transport and (generally slow) polymer segmental relaxation. The realization of superionic conduction in SPEs, in which ions move faster than the structural relaxation of the polymers, requires a shift in design principles to promote this type of decoupled ion motion. In this perspective, we discuss how polymer architecture, ion–ion correlations, and ion–polymer interactions can unlock superionic behavior. We highlight several key design features, such as crystallinity, bulky side groups, high molecular weight, and percolating ionic aggregation, with a focus on creating low-barrier transport pathways in various polymer systems. We also demonstrate opportunities to combine polymer chemistry and data science through high-throughput and automated screening approaches to reveal how phase behavior, ion dynamics, and ionic interactions govern transport, thereby potentially enabling data-driven discovery of superionic polymer electrolyte materials.

Yang, Mengying [Univ. of Delaware, Newark, DE (Uni↗
DOE OSTI2019

Recent progress with the top to bottom approach to vectorization in GeantV

SIMD acceleration can potentially boost by factors the application throughput. Achieving efficient SIMD vectorization for scalar code with complex data flow and branching logic, goes however way beyond breaking some loop dependencies and relying on the compiler. Since the refactoring effort scales with the number of lines of code, it is important to understand what kind of performance gains can be expected in such complex cases. We started to investigate a couple of years ago a top to bottom vectorization approach to particle transport simulation. Percolating vector data to algorithms was mandatory since not all the components can internally vectorize. Vectorizing low-level algorithms is certainly necessary, but not sufficient to achieve relevant SIMD gains. In addition, the overheads for maintaining the concurrent vector data flow and copy data have to be minimized. In the context of a vectorization R&D for simulation we developed a framework to allow different categories of scalar and vectorized components to co-exist, dealing with data flow management and real-time heuristic optimizations. The paper describes our approach on coordinating SIMD vectorization at framework level, making a detailed quantitative analysis of the SIMD gain versus overheads, with a breakdown by components in terms of geometry, physics and magnetic field propagation. We also present the more general context of this R&D work and goals for 2018.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Phase transition sequence in sodium bismuth titanate observed using high-resolution x-ray diffraction

High resolution powder x-ray diffraction patterns of Na{sub 0.5}Bi{sub 0.5}TiO{sub 3} at selected temperatures were examined to compare structural changes with observed piezoelectric thermal depoling temperatures. The depoling temperatures do not correlate with discrete phase transition temperatures, and therefore, a structural transition is not the origin of thermal depoling. Rather, a correlation is made with an increase in volume fraction of material which does not obey the long-range Cc space group. The origin of the thermal depoling behavior may be the loss of long-range ferroelectric order by a decreasing proportion of the Cc phase or the associated percolation of disordered nano-scale platelets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Fiber optic sensors for nuclear power plant applications

Studies have been carried out for application of Raman Distributed Temperature Sensor (RDTS) in Nuclear Power Plants (NPP). The high temperature monitoring in sodium circuits of Fast Breeder Reactor (FBR) is important. It is demonstrated that RDTS can be usefully employed in monitoring sodium circuits and in tracking the percolating sodium in the surrounding insulation in case of any leak. Aluminum Conductor Steel Reinforced (ACSR) cable is commonly used as overhead power transmission cable in power grid. The suitability of RDTS for detecting defects in ACSR overhead power cable, is also demonstrated.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2012

Observation and modeling of polycrystalline grain formation in Ge{sub 2}Sb{sub 2}Te{sub 5}

The relationship between the polycrystalline nature of phase change materials (such as Ge{sub 2}Sb{sub 2}Te{sub 5}) and the intermediate resistance states of phase change memory (PCM) devices has not been widely studied. A full understanding of such states will require knowledge of how polycrystalline grains form, how they interact with each other at various temperatures, and how the differing electrical (and thermal) characteristics within the grains and at their boundaries combine through percolation to produce the externally observed electrical (and thermal) characteristics of a PCM device. We address the first of these tasks (and introduce a vehicle for the second) by studying the formation of fcc polycrystalline grains from the as-deposited amorphous state in undoped Ge{sub 2}Sb{sub 2}Te{sub 5}. We perform ex situ transmission electron microscopy membrane experiments and then match these observations against numerical simulation. Ramped-anneal experiments show that the temperature ramp-rate strongly influences the median grain size. By truncating such ramped-anneal experiments at various peak temperatures, we convincingly demonstrate that the temperature range over which these grains are established is quite narrow. Subsequent annealing at elevated temperature appears to change these established distributions of grain sizes only slightly. Our numerical simulator--which models nuclei formation through classical nucleation theory and then tracks the subsequent time- and temperature-dependent growth of these grains--can match these experimental observations of initial grain distributions and crystallization temperature both qualitatively and quantitatively. These simulations show that the particular narrow temperature range over which crystallization occurs shifts as a function of temperature ramp-rate, which allows us to quantify the lower portions of the time-temperature-transformation map for Ge{sub 2}Sb{sub 2}Te{sub 5}. Future experiments and extensions of the simulator to investigate temperature-dependent interactions between neighboring grains, and to study nucleation from within the melt-quenched amorphous state, are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Magnetotransport properties of quasi-one-dimensionally channeled vertically aligned heteroepitaxial nanomazes

A unique quasi-one-dimensionally channeled nanomaze structure has been self-assembled in the (La{sub 0.7}Sr{sub 0.3}MnO{sub 3}){sub 1−x}:(ZnO){sub x} vertically aligned nanocomposites (VANs). Significantly enhanced magnetotransport properties have been achieved by tuning the ZnO composition x. The heteroepitaxial VAN thin films, free of large angle grain boundaries, exhibit a maximum low-field magnetoresistance (LFMR) of 75% (20 K and 1 T). The enhanced LFMR close to the percolation threshold is attributed to the spin-polarized tunneling through the ferromagnetic/insulating/ferromagnetic vertical sandwiches in the nanomazes. This study suggests that the phase boundary in the nanomaze structure is an alternative approach to produce decoupled ferromagnetic domains and thus to achieve enhanced magnetoresistance.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

The role of the Kubo number in two-component turbulence

We explore the random walk of magnetic field lines in two-component turbulence by using computer simulations. It is often assumed that the two-component model provides a good approximation for solar wind turbulence. We explore the dependence of the field line diffusion coefficient on the Kubo number which is a fundamental and characteristic quantity in the theory of turbulence. We show that there are two transport regimes. One is the well-known quasilinear regime in which the diffusion coefficient is proportional to the Kubo number squared, and the second one is a nonlinear regime in which the diffusion coefficient is directly proportional to the Kubo number. The so-called percolative transport regime which is often discussed in the literature cannot be found. The numerical results obtained in the present paper confirm analytical theories for random walking field lines developed in the past.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Real-time observation of nanoscale topological transitions in epitaxial PbTe/CdTe heterostructures

The almost completely immiscible PbTe/CdTe heterostructure has recently become a prototype system for self-organized quantum dot formation based on solid-state phase separation. Here, we study by real-time transmission electron microscopy the topological transformations of two-dimensional PbTe-epilayers into, first, a quasi-one-dimensional percolation network and subsequently into zero-dimensional quantum dots. Finally, the dot size distribution coarsens by Ostwald ripening. The whole transformation sequence occurs during all stages in the fully coherent solid state by bulk diffusion. A model based on the numerical solution of the Cahn-Hilliard equation reproduces all relevant morphological and dynamic aspects of the experiments, demonstrating that this standard continuum approach applies to coherent solids down to nanometer dimensions. As the Cahn-Hilliard equation does not depend on atomistic details, the observed morphological transformations are general features of the model. To confirm the topological nature of the observed shape transitions, we developed a parameter-free geometric model. This, together with the Cahn-Hilliard approach, is in qualitative agreement with the experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effects of sodium ions on trapping and transport of electrons at the SiO{sub 2}/4H-SiC interface

Capacitance-voltage (C-V) and Deep-Level-Transient Spectroscopy (DLTS) measurements were performed on Metal-Oxide-Semiconductor (MOS) capacitors fabricated on 4H-SiC with the SiO{sub 2} layer grown by Sodium-Enhanced Oxidation. This technique has yielded 4H-SiC MOS transistors with record channel mobility, although with poor bias stability. The effects of the mobile positive charge on the C-V characteristics and DLTS spectra were investigated by applying a sequence of positive and negative bias-temperature stresses, which drifted the sodium ions toward and away from the SiO{sub 2}/4H-SiC interface, respectively. Analytical modeling of the C-V curves shows that the drift of sodium ions in the SiO{sub 2} layer during the voltage sweep can explain the temperature dependence of the C-V curves. The effects of lateral fluctuations of the surface potential (due to a non-uniform charge distribution) on the inversion layer mobility of MOS transistors are discussed within a two-dimensional percolation model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Growth mechanism of Cobalt(II) Phthalocyanine(CoPc) thin films on SiO{sub 2} and muscovite substrates

Thin films of Cobalt(II) Phthalocyanine (CoPc) were grown by thermal evaporation technique on two different substrates namely SiO{sub 2} and atomically cleaned muscovite mica(001) at various substrate temperatures. Deposition rate has been maintained to 0.3Å/sec during the growth of the films. The growth process is studied by means of atomic force microscopy (AFM). Films on SiO{sub 2} exhibit only three-dimensional islands and uniformity of these islands improved with substrate temperatures, whereas films on mica (001) consist of long oriented percolated structures. The results revealed that the growth mechanism of CoPc strongly depends on substrate temperatures as well as nature of substrate used. Optical properties were characterized by UV-Visible spectroscopy and structural properties were studied using X-ray diffraction.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Dielectric properties of poly(vinylidene fluoride) nanocomposites filled with surface coated BaTiO{sub 3} by SnO{sub 2} nanodots

SnO{sub 2} nanoparticles with an average diameter of about 4 nm were coated on the surface of BaTiO{sub 3} (BT) (∼100 nm) by chemical treatment. With the introduction of BT@SnO{sub 2}, the dielectric permittivity of poly(vinylidene fluoride) (PVDF) composite was significantly increased to 90 at 10{sup 3} Hz, which is ∼40% higher than that of the BT/PVDF composites. It was attributed to the enhanced interfacial polarization in the interlayers between BT and PVDF due to the addition of SnO{sub 2} nanodots. The distance of SnO{sub 2} nanodots on the adjacent BT surfaces is close enough for the electron transport in the matrix by tunneling effect. Besides, the semiconductive SnO{sub 2} leads to the weak insulating-conducting transition close to the percolation threshold.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

High performance transistors via aligned polyfluorene-sorted carbon nanotubes

We evaluate the performance of exceptionally electronic-type sorted, semiconducting, aligned single-walled carbon nanotubes (s-SWCNTs) in field effect transistors (FETs). High on-conductance and high on/off conductance modulation are simultaneously achieved at channel lengths which are both shorter and longer than individual s-SWCNTs. The s-SWCNTs are isolated from heterogeneous mixtures using a polyfluorene-derivative as a selective agent and aligned on substrates via dose-controlled, floating evaporative self-assembly at densities of ∼50 s-SWCNTs μm{sup −1}. At a channel length of 9 μm the s-SWCNTs percolate to span the FET channel, and the on/off ratio and charge transport mobility are 2.2 × 10{sup 7} and 46 cm{sup 2} V{sup −1} s{sup −1}, respectively. At a channel length of 400 nm, a large fraction of the s-SWCNTs directly span the channel, and the on-conductance per width is 61 μS μm{sup −1} and the on/off ratio is 4 × 10{sup 5}. These results are considerably better than previous solution-processed FETs, which have suffered from poor on/off ratio due to spurious metallic nanotubes that bridge the channel. 4071 individual and small bundles of s-SWCNTs are tested in 400 nm channel length FETs, and all show semiconducting behavior, demonstrating the high fidelity of polyfluorenes as selective agents and the promise of assembling s-SWCNTs from solution to create high performance semiconductor electronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Enhanced magnetoresistance induced by oxygen deficiency in La{sub 0.4}Ca{sub 0.6}MnO{sub 3-δ} oxides

We report electrical features and magnetoresistance behavior of the oxygen deficient La{sub 0.4}Ca{sub 0.6}MnO{sub 3-δ} perovskites (δ = 0, 0.15, and 0.2). These samples will be referred to as S0, S15, and S20, respectively. The dependence of electrical transport on temperature and magnetic field is systematically investigated between 2 K and 400 K in magnetic field ranging up to 5 T. The parent compound shows a stable charge ordering/antiferromagnetic state with a semiconductor-like behavior in all considered temperature range. The variable range hopping and thermally activated hopping models are found to fit well with the electrical resistivity data at low and high temperatures, respectively. Oxygen deficiency tends to weaken the charge ordering and induce ferromagnetism and metallicity at low temperature. Metal insulator transition appears at higher fields for lower oxygen deficit (S15 sample) and without field for the S20 sample. The resistivity data for S15 sample are discussed in the framework of the variable-range hopping model. Abnormal transport properties were observed in the S20 sample, characterized by the double metal-insulator transitions and low minimum behavior. These results are discussed in terms of phenomenological percolation model, based on the phase segregation of ferromagnetic metallic clusters and paramagnetic insulating regions. While the parent compound shows no magnetoresistance, a large magnetoresistance is observed in the deficient samples at low temperature reaching 90% and 75% at 2 T for S15 and S20 samples, respectively. Noticeably, these values reached 98% and 91% at 5 T. The appearance of colossal magnetoresistance is attributed to the spin dependent hopping between spin clusters and/or ferromagnetic domains.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Anomalous large electrical capacitance of planar microstructures with vanadium dioxide films near the insulator-metal phase transition

The temperature dependence of electrical capacitance of planar microstructures with vanadium dioxide (VO{sub 2}) film near the insulator-metal phase transition has been investigated at the frequency of 1 MHz. Electrical capacitance measurements of the microstructures were performed by the technique based on the using of a two-terminal resistor-capacitor module simulating the VO{sub 2} layer behavior at the insulator-metal phase transition. At temperatures 325–342 K, the anomalous increase in microstructures capacitance was observed. Calculation of electric field in the microstructure showed that VO{sub 2} relative permittivity (ε) reaches ∼10{sup 8} at the percolation threshold. The high value of ε can be explained by the fractal nature of the interface between metal and insulator clusters formed near the insulator-metal phase transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Enhanced thermoelectric performance of (Ba,In) double-filled skutterudites via randomly arranged micropores

Porous (Ba,In) double-filled skutterudite materials with pore diameter about 1–4 μm were prepared by the decomposition of metastable ZnSb inclusions induced by the Zn sublimation. Transport measurements revealed that the Seebeck coefficient was increased due to the electron filtering effect induced by nanostructures in the surfaces of pores, the electrical conductivity was almost unchanged because of the percolation effect of conducted network composed of filled skutterudites, and the lattice thermal conductivity was dramatically suppressed due to the enhanced pore-edge boundary scattering of long-wavelength phonons. As a result, a maximum ZT of 1.36 was obtained, increased by 22.5% as compared to that of the bulk material with same chemical composition. This work demonstrates that by introducing porous structures is thought to be an efficient approach to improve the thermoelectric performance of bulk materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

The evolvement of the transport mechanism with the ensemble density of Si quantum dots

In this review I will try to suggest a comprehensive understanding of the transport mechanisms in three dimensional systems of Si quantum dots (QDs) from the single QD to the very dense ensembles. This understanding is based on our systematic microscopic and macroscopic electrical measurements as a function of the density of Si nanocrystallites. In particular, the role of quantum confinement and Coulomb blockade effects in the transport will be discussed and the concept of QDs' 'touching' will be applied. This consideration will enable to reveal the presence of two transitions, a local carrier deconfinement transition and a percolation transition at which these effects are reminiscent of those found in the single QD. It is hoped that our discussion of the evolvement of the transport with the density of the QDs will provide guidance for the understanding of ensembles of semiconductor QDs in general and ensembles of Si QDs in particular.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗