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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Morphological Consequences of Frustration in ABC Triblock Polymers

In this work, three poly(styrene)-block-poly(isoprene)-block-poly(lactide) (PS-b-PI-b-PLA, SIL) triblock terpolymers were synthesized and characterized in the bulk and as thin films. The pronounced incompatibility of the covalently connected PI and PLA led to significant frustration and the tendency to minimize their intermaterial dividing surface area. This resulted in the formation of a core–shell cylinder morphology with exaggerated nonconstant mean curvature from triblock polymers with equal block volume fractions rather than the more typical lamellar morphology. The effect of frustration was magnified in thin films by both confinement and interfacial interactions such that the PI domains became discontinuous. Self-consistent field theory (SCFT) calculations emphasize that the marked difference in the PS/PI and PI/PLA interaction parameters promotes the formation of nonlamellar morphologies. However, SCFT predicts that lamellar morphology is more stable than the observed cylindrical morphology, demonstrating a limitation that arises from the underlying assumptions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Stabilizing Li–S Battery Through Multilayer Encapsulation of Sulfur

Abstract Advancements in portable electronic devices and electric powered transportation has drawn more attention to high energy density batteries, especially lithium–sulfur batteries due to the low cost of sulfur and its high energy density. However, the lithium–sulfur battery is still quite far from commercialization mostly because of incompatibility between all major components of the battery—the cathode, anode, and electrolyte. Here a methodology is demonstrated that shows promise in significantly improving battery stability by multilayer encapsulation of sulfur particles, while using conventional electrolytes, which allows a long cycle life and an improved Coulombic efficiency battery at low electrolyte feeding. The multilayer encapsulated sulfur battery demonstrates a Coulombic efficiency as high as 98%, when a binder‐free electrode is used. It is also shown that the all‐out self‐discharge of the cell after 168 h can be reduced from 34% in the regular sulfur battery to less than 9% in the battery with the multilayer encapsulated sulfur electrode.

Ansari, Younes↗
DOE OSTI2016

Influence of Joule heating on current-induced domain wall depinning

The domain wall depinning from a notch in a Permalloy nanostrip on top of a SiO{sub 2}/Si substrate is studied theoretically under application of static magnetic fields and the injection of short current pulses. The influence of Joule heating on current-induced domain wall depinning is explored self-consistently by coupling the magnetization dynamics in the ferromagnetic strip to the heat transport throughout the system. Our results indicate that Joule heating plays a remarkable role in these processes, resulting in a reduction in the critical depinning field and/or in a temporary destruction of the ferromagnetic order for typically injected current pulses. In agreement with experimental observations, similar pinning-depinning phase diagrams can be deduced for both current polarities when the Joule heating is taken into account. These observations, which are incompatible with the sole contribution of spin transfer torques, provide a deeper understanding of the physics underlying these processes and establish the real scope of the spin transfer torque. They are also relevant for technological applications based on current-induced domain-wall motion along soft strips.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2002

Compatibility of segmented thermoelectric generators

It is well known that power generation efficiency improves when materials with appropriate properties are combined either in a cascaded or segmented fashion across a temperature gradient. Past methods for determining materials used in segmentation weremainly concerned with materials that have the highest figure of merit in the temperature range. However, the example of SiGe segmented with Bi2Te3 and/or various skutterudites shows a marked decline in device efficiency even though SiGe has the highest figure of merit in the temperature range. The origin of the incompatibility of SiGe with other thermoelectric materials leads to a general definition of compatibility and intrinsic efficiency. The compatibility factor derived as = (Jl+zr - 1) a~ is a function of only intrinsic material properties and temperature, which is represented by a ratio of current to conduction heat. For maximum efficiency the compatibility factor should not change with temperature both within a single material, and in the segmented leg as a whole. This leads to a measure of compatibility not only between segments, but also within a segment. General temperature trends show that materials are more self compatible at higher temperatures, and segmentation is more difficult across a larger -T. The compatibility factor can be used as a quantitative guide for deciding whether a material is better suited for segmentation orcascading. Analysis of compatibility factors and intrinsic efficiency for optimal segmentation are discussed, with intent to predict optimal material properties, temperature interfaces, and/or currentheat ratios.

Thermoelectric power generation segmented↗
DOE OSTI2016

A Solvent-Vapor Approach toward the Control of Block Ionomer Morphologies

Sulfonated block ionomers possess advantageous properties for a wide range of diverse applications such as desalination membranes, fuel cells, electroactive media, and photovoltaic devices. Unfortunately, their inherently high incompatibilities and glass transition temperatures e ff ectively prevent the use of thermal annealing, routinely employed to re fi ne the morphologies of nonionic block copolymers. An alternative approach is therefore required to promote morphological equilibration in block ionomers. The present study explores the morphological characteristics of midblock- sulfonated pentablock ionomers (SBIs) di ff ering in their degree of sulfonation (DOS) and cast from solution followed by solvent-vapor annealing (SVA). Transmission electron microscopy con fi rms that fi lms deposited from di ff erent solvent systems form nonequilibrium morphologies due to solvent-regulated self-assembly and drying. A series of SVA tests performed with solvents varying in polarity reveals that exposing cast fi lms to tetrahydrofuran (THF) vapor for at least 2 h constitutes the most e ff ective SVA protocol, yielding the anticipated equilibrium morphology. That is, three SBI grades subjected to THF-SVA self-assemble into well-ordered lamellae wherein the increase in DOS is accompanied by an increase in lamellar periodicity, as measured by small-angle X-ray scattering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Directed Self-Assembly of Polystyrene- b -poly(propylene carbonate) on Chemical Patterns via Thermal Annealing for Next Generation Lithography

Directed self-assembly (DSA) of block copolymers (BCPs) combines advantages of conventional photolithography and polymeric materials and shows competence in semiconductors and data storage applications. Driven by the more integrated, much smaller and higher performance of the electronics, however, the industry standard polystyrene-block-poly(methyl methacrylate) (PS-b-PMM.A) in DSA strategy cannot meet the rapid development of lithography technology because its intrinsic limited Flory-Huggins interaction parameter (chi). Despite hundreds of block copolymers have been developed, these BCPs systems are usually subject to a trade-off between high chi and thermal treatment, resulting in incompatibility with the current nanomanufacturing fab processes. Here we discover that polystyrene-b-poly(propylene carbonate) (PS-b-PPC) is well qualified to fill key positions on DSA strategy for the next-generation lithography. The estimated chi-value for PS-b-PPC is 0.079, that is, two times greater than PS-b-PMMA (chi = 0.029 at 150 degrees C), while processing the ability to form perpendicular sub-10 nm morphologies (cylinder and lamellae) via the industry preferred thermal-treatment. DSA of lamellae forming PS-b-PPC on chemoepitaxial density multiplication demonstrates successful sub-10 nm long-range order features on large-area patterning for nanofabrication. Pattern transfer to the silicon substrate through industrial sequential infiltration synthesis is also implemented successfully. Compared with the previously reported methods to orientation control BCPs with high chi-value (including solvent annealing, neutral top-coats, and chemical modification), the easy preparation, high chi value, and etch selectivity while enduring thermal treatment demonstrates PS-b-PPC as a rare and valuable candidate for advancing the field of nanolithography.

Yang, Guan-Wen↗
DOE OSTI2026

Diffraction-quality, ultraflexible protein single crystals engineered with DNA

DNA-functionalized colloidal nanoparticles assemble through flexible, nanoscale DNA hybridization interactions that limit atomic-level structural order. Here, we report a valence-centric strategy that enables DNA-bonded, protein single crystals with unconventional mechanical properties. An octameric enzyme, glutarate L-2-hydroxylase, was site- and number-selectively conjugated with eight self-complementary single-stranded DNA, yielding octavalent molecular bonds. The resulting conjugate assembled into the designed body-centered tetragonal crystals that diffracted to 1.42- to 2.61-angstrom resolution, with contacts mediated by B-form DNA helices spanning 17 to 25 angstroms. Increasing oligonucleotide length induces anisotropic lattice expansion while preserving atomic periodicity, even with partial DNA occupancy. Mechanistic studies suggest that the dynamic motion of unhybridized DNA facilitates crystallization, analogous to fluctuating electron clouds in atomic bonding. Compared with native protein crystals, DNA-hybridized crystals are 23-fold softer. These results challenge the assumption that flexibility is incompatible with structural order and establish a programmable framework for biomolecular crystallization and nanomaterials engineering with atomic precision.

Han, Zhenyu [Department of Chemistry, Northwestern↗
DOE OSTI2015

Sequential Processing for Organic Photovoltaics: Design Rules for Morphology Control by Tailored Semi-Orthogonal Solvent Blends

Design rules are presented for significantly expanding sequential processing (SqP) into previously inaccessible polymer:fullerene systems by tailoring binary solvent blends for fullerene deposition. Starting with a base solvent that has high fullerene solubility, 2-chlorophenol (2-CP), ellipsometry-based swelling experiments are used to investigate different co-solvents for the fullerene-casting solution. By tuning the Flory-Huggins χ parameter of the 2-CP/co-solvent blend, it is possible to optimally swell the polymer of interest for fullerene interdiffusion without dissolution of the polymer underlayer. In this way solar cell power conversion efficiencies are obtained for the PTB7 (poly[(4,8-bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b']dithiophene-2,6-diyl)(3-fluoro-2-[(2-ethylhexyl)carbonyl]thieno[3,4-b]thiophenediyl)]) and PC61BM (phenyl-C61-butyric acid methyl ester) materials combination that match those of blend-cast films. Both semicrystalline (e.g., P3HT (poly(3-hexylthiophene-2,5-diyl)) and entirely amorphous (e.g., PSDTTT (poly[(4,8-di(2-butyloxy)benzo[1,2-b:4,5-b']dithiophene-2,6-diyl)-alt-(2,5-bis(4,4'-bis(2-octyl)dithieno[3,2-b:2'3'-d]silole-2,6-diyl)thiazolo[5,4-d]thiazole)]) conjugated polymers can be processed into highly efficient photovoltaic devices using the solvent-blend SqP design rules. Grazing-incidence wide-angle x-ray diffraction experiments confirm that proper choice of the fullerene casting co-solvent yields well-ordered interdispersed bulk heterojunction (BHJ) morphologies without the need for subsequent thermal annealing or the use of trace solvent additives (e.g., diiodooctane). The results open SqP to polymer/fullerene systems that are currently incompatible with traditional methods of device fabrication, and make BHJ morphology control a more tractable problem.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Nonthermal synchrotron radiation and pair annihilation in gamma-ray bursts

A self-consistent Monte Carlo simulation of quantized synchrotron emission, pair production, and pair annihilation in strong (2 x 10 to the 12th G or greater) magnetic fields is presented as a model of the production of annihilation lines in gamma-ray burst sources. The calculation determines the self-consistent photon spectrum and pair distribution functions resulting from a nonthermal injection of electrons into a region of homogeneous, strong magnetic field. The results indicate that the appearance of observable annihilation features in gamma-ray burst spectra requires isotropic or fan-beamed injection of electrons with energies of at least 5 MeV. The lines are narrow because higher energy electrons escape annihilation and do not contribute to Doppler-broadening. Injection beamed along the field did not produce observable annihilation lines in any of the cases studied. As a result, emission at energies much greater than 1 MeV produced through beaming seems to be incompatible with observable annihilation in this model. These results are discussed in relation to observed features in gamma-ray burst spectra.

Preece, Robert↗
DOE OSTI2017

Molecular and morphological characterization of midblock-sulfonated styrenic triblock copolymers

Midblock-sulfonated triblock copolymers afford a desirable opportunity to generate network-forming amphiphilic materials that are suitable for use in a wide range of emerging technologies as fuel-cell, water-desalination, ion-exchange, photovoltaic, or electroactive membranes. Employing a previously reported synthetic strategy wherein poly( p - tert -butylstyrene) remains unreactive, we have selectively sulfonated the styrenic midblock of a poly( p - tert -butylstyrene- b -styrene- b - p - tert - butylstyrene) (TST) triblock copolymer to different extents. Comparison of the resulting sulfonated copolymers with results from our prior study provides favorable quantitative agreement and suggests that a shortened reaction time is advantageous. An ongoing challenge regarding the morphological development of charged block copolymers is the competition between microphase separation of the incompatible blocks and physical cross-linking of ionic clusters, with the latter often hindering the former. Here, we expose the sulfonated TST copolymers to solvent-vapor annealing to promote nanostructural refinement. Furthermore, the effect of such annealing on morphological characteristics, as well as on molecular free volume, is explored.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Conductance of finite systems and scaling in localization theory

The conductance of finite systems plays a central role in the scaling theory of localization (Abrahams et al., Phys. Rev. Lett. 42, 673 (1979)). Usually it is defined by the Landauer-type formulas, which remain open the following questions: (a) exclusion of the contact resistance in the many-channel case; (b) correspondence of the Landauer conductance with internal properties of the system; (c) relation with the diffusion coefficient D({omega}, q) of an infinite system. The answers to these questions are obtained below in the framework of two approaches: (1) self-consistent theory of localization by Vollhardt and Woelfle, and (2) quantum mechanical analysis based on the shell model. Both approaches lead to the same definition for the conductance of a finite system, closely related to the Thouless definition. In the framework of the self-consistent theory, the relations of finite-size scaling are derived and the Gell-Mann-Low functions {beta}(g) for space dimensions d = 1, 2, 3 are calculated. In contrast to the previous attempt by Vollhardt and Woelfle (1982), the metallic and localized phase are considered from the same standpoint, and the conductance of a finite system has no singularity at the critical point. In the 2D case, the expansion of {beta}(g) in 1/g coincides with results of the {sigma}-model approach on the two-loop level and depends on the renormalization scheme in higher loops; the use of dimensional regularization for transition to dimension d = 2 + {epsilon} looks incompatible with the physical essence of the problem. The results are compared with numerical and physical experiments. A situation in higher dimensions and the conditions for observation of the localization law {sigma}({omega}) {proportional_to} -i{omega} for conductivity are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Thermodynamics of Plutonium Monocarbide from Anharmonic and Relativistic Theory

Thermodynamics of plutonium monocarbide is studied from first-principles theory that includes relativistic electronic structure and anharmonic lattice vibrations. Density-functional theory (DFT) is expanded to include orbital-orbital coupling in addition to the relativistic spin-orbit interaction for the electronic structure and it is combined with anharmonic, temperature dependent, lattice dynamics derived from the self-consistent ab initio lattice dynamics (SCAILD) method. The obtained thermodynamics are compared to results from simpler quasi-harmonic theory and experimental data. Formation enthalpy, specific heat, and Gibbs energy calculated from the anharmonic model are validated by direct comparison with a calculation of phase diagram (CALPHAD) assessment of PuC and sub-stochiometric PuC0.896. Overall, the theory reproduces CALPHAD results and measured data for PuC rather well, but the comparison is hampered by the sub-stoichiometric nature of plutonium monocarbide. It was found that a bare theoretical approach that ignores spin-orbit and orbital-orbital coupling (orbital polarization) of the plutonium 5f electrons promotes too soft phonons and Gibbs energies that are incompatible with that of the CALPHAD assessment of the experimental data. The investigation of PuC suggests that the electronic structure is accurately described by plutonium 5f electrons as “band like” and delocalized, but correlate through spin polarization, orbital polarization, and spin-orbit coupling, in analogy to previous findings for plutonium metal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Self-assembly of co-continuous nanostructured copolymer templates with compositional and architectural dispersity

In our previous DOE-supported project (DE-SC0016208), we demonstrated that a particular architecture dubbed ‘randomly end-linked copolymer networks’ (RECNs) led to especially robust self-assembly of disordered cocontinuous nanostructures. Such structures, wherein both microphases are fully percolating in three dimensions, are attractive for a wide-variety of energy-relevant applications including purification membranes, separators in batteries and fuel cells, catalyst supports, and high surface area electrodes. In the current project we sought to substantially extend our fundamental understanding of how different types of randomness in blocky copolymer architecture contribute to the robust formation of disordered cocontinuous nanostructures. To do so, we filled in the sizable gap between the previously studied cases of randomly linked linear multiblock copolymers and RECNs by studying two intermediate cases: (i) random miktoarm star polymers, which contain dispersity in the number of the two chemically-incompatible strands located at each junction and therefore the preferred interfacial curvature of each polymer, and (ii) randomly branched copolymers, which also possess bridging strands that stretch across domains and apply local ‘elastic’ forces to the interfaces. In addition, we studied a different network architecture, statistically crosslinked copolymer networks, that is more straightforward to prepare using chain growth polymerization methods, enabling more facile formation of cocontinuous nanostructures. Finally, we extended our approaches from model systems based on polystyrene and poly(lactic acid) to copolymer architectures containing either (i) polysulfone, an engineering polymer that provides excellent mechanical properties for membrane applications, or (ii) polyacrylonitrile, providing a convenient route to nanoporous carbon materials.

36 MATERIALS SCIENCE↗
NASA NTRS1994

A Role for MST Neurons in Heading Estimation

A template model of human visual self-motion perception, which uses neurophysiologically realistic "heading detectors", is consistent with numerous human psychophysical results including the failure of humans to estimate their heading (direction of forward translation) accurately under certain visual conditions. We tested the model detectors with stimuli used by others in single-unit studies. The detectors showed emergent properties similar to those of MST neurons: (1) Sensitivity to non-preferred flow; Each detector is tuned to a specific combination of flow components and its response is systematically reduced by the addition of nonpreferred flow, and (2) Position invariance; The detectors maintain their apparent preference for particular flow components over large regions of their receptive fields. It has been argued that this latter property is incompatible with MST playing a role in heading perception. The model however demonstrates how neurons with the above response properties could still support accurate heading estimation within extrastriate cortical maps.

Stone, L. S.↗
DOE OSTI2023

VDiSC: An Open Source Framework for Distributed Smart City Vision and Biometric Surveillance Networks

Recent global growth in the interest of smart cities has led to trillions of dollars of investment toward research and development. These connected cities have the potential to create a symbiosis of technology and society and revolutionize the cost of living, safety, ecological sustainability, and quality of life of societies on a world-wide scale. Some key components of the smart city construct are connected smart grids, self-driving cars, federated learning systems, smart utilities, large-scale public transit, and proactive surveillance systems. While exciting in prospect, these technologies and their subsequent integration cannot be attempted without addressing the potential societal impacts of such a high degree of automation and data sharing. Additionally, the feasibility of coordinating so many disparate tasks will require a fast, extensible, unifying framework. To that end, we propose the Distributed Smart City framework for Vision, or VDiSC. VDiSC serves as a unified biometric API harness that allows for seamless evaluation, deployment, and simple pipeline creation for heterogeneous biometric software. VDiSC additionally provides a fully declarative capability for defining and coordinating custom machine learning and sensor pipelines, allowing the distribution of processes across otherwise incompatible hardware and networks. VDiSC ultimately provides a way to quickly configure, hot-swap, and expand large coordinated or federated systems online without interruptions for maintenance. Because much of the data collected in a smart city contains Personally Identifying Information (PII), VDiSC also provides built-in tools and layers to ensure secure and encrypted streaming, storage, and access of PII data across distributed systems.

Brogan, Joel↗
DOE OSTI2021

On the computational solution of vector-density based continuum dislocation dynamics models: A comparison of two plastic distortion and stress update algorithms

Continuum dislocation dynamics models of mesoscale plasticity consist of dislocation transport-reaction equations coupled with crystal mechanics equations. The coupling between these two sets of equations is such that dislocation transport gives rise to the evolution of plastic distortion (strain), while the evolution of the latter fixes the stress from which the dislocation velocity field is found via a mobility law. Earlier solutions of these equations employed a staggered solution scheme for the two sets of equations in which the plastic distortion was updated via time integration of its rate, as found from Orowan's law. In this work, we show that such a direct time integration scheme can suffer from accumulation of numerical errors. We introduce an alternative scheme based on field dislocation mechanics that ensures consistency between the plastic distortion and the dislocation content in the crystal. The new scheme is based on calculating the compatible and incompatible parts of the plastic distortion separately, and the incompatible part is calculated from the current dislocation density field. Stress field and dislocation transport calculations were implemented within a finite element based discretization of the governing equations, with the crystal mechanics part solved by a conventional Galerkin method and the dislocation transport equations by the least squares method. A simple test was first performed to show the accuracy of the two schemes for updating the plastic distortion, which shows that the solution method based on field dislocation mechanics is more accurate. This method then was used to simulate an austenitic steel crystal under uniaxial loading and multiple slip conditions. By considering dislocation interactions caused by junctions, a hardening rate similar to discrete dislocation dynamics simulation results was obtained. Finally, the simulations show that dislocations exhibit some self-organized structures as the strain is increased.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The genetics of divergence and reproductive isolation between ecotypes of Panicum hallii

The process of plant speciation often involves the evolution of divergent ecotypes in response to differences in soil water availability between habitats. While the same set of traits is frequently associated with xeric/mesic ecotype divergence, it is unknown whether those traits evolve independently or if they evolve in tandem as a result of genetic colocalization either by pleiotropy or genetic linkage. The self-fertilizing C 4 grass species Panicum hallii includes two major ecotypes found in xeric (var. hallii) or mesic (var. filipes) habitats. We constructed the first linkage map for P. hallii by genotyping a reduced representation genomic library of an F 2 population derived from an intercross of var. hallii and filipes. We then evaluated the genetic architecture of divergence between these ecotypes through quantitative trait locus (QTL) mapping. Overall, we mapped QTLs for nine morphological traits that are involved in the divergence between the ecotypes. QTLs for five key ecotype-differentiating traits all colocalized to the same region of linkage group five. Leaf physiological traits were less divergent between ecotypes, but we still mapped five physiological QTLs. We also discovered a two-locus Dobzhansky-Muller hybrid incompatibility. Our study suggests that ecotype-differentiating traits may evolve in tandem as a result of genetic colocalization.

59 BASIC BIOLOGICAL SCIENCES↗