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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Pressure Induced Assembly and Coalescence of Lead Chalcogenide Nanocrystals

We report here pressure induced nanocrystal coalescence of ordered lead chalcogenide nanocrystal arrays into one dimensional (1D) and 2D nanostructures. In particular, atomic crystal phase transitions and mesoscale coalescence of PbS and PbSe nanocrystals have been observed and monitored in-situ respectively by wide- and small-angle synchrotron X-ray scattering techniques. At the atomic scale, both nanocrystals underwent reversible structural transformations from cubic to orthorhombic at significantly higher pressures than those for the corresponding bulk materials. At the mesoscale, PbS nanocrystal arrays displayed a superlattice transformation from face-centered cubic to lamellar structures, while no clear mesoscale lattice transformation was observed for PbSe nanocrystal arrays. Intriguingly, transmission electron microscopy (TEM) showed that the applied pressure forced both spherical nanocrystals to coalesce into single crystalline 2D nanosheets and 1D nanorods. Our results confirm that pressure can be used as a straightforward approach to manipulate the interparticle spacing and engineer nanostructures with specific morphologies, and therefore provide insights into the design and functioning of new semiconductor nanocrystal structures under high-pressure conditions.

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

Measurements of the Flow in the Vicinity of an Additively Manufactured Turbine Leading-Edge Using X-Ray Particle Tracking Velocimetry

X-ray particle tracking velocimetry (PTV) is performed, for the first time, to measure the velocity field inside a leading-edge of a turbine blade made by laser-additive-manufacturing (LAM) process. The traditional showerhead holes were replaced by a porous matrix in the leading-edge. The flow through such a leading-edge piece cannot be faithfully recreated by traditional prototype testing methods due to the surface roughness and imperfections caused by LAM process. Hence, direct measurement is the only option. However, it is difficult to measure flow inside such pieces with traditional velocimetry measurements due to the existence of metallic walls. Moreover, small internal size and high flow speeds call for a measurement technique with high spatial and temporal resolutions. To address these issues, we performed time-resolved X-ray PTV using the Advanced Photon Source (APS) synchrotron facility at the Argonne National Laboratory (ANL). A hydraulic system was constructed to run water, mixed with seeding particles, through the leading-edge piece. A high-speed camera captured the images of the seeding particles, which were later processed to create particle tracks. The time-averaged velocity field showed distinct pairs of vortices located in front of the porous outlet inside the leading-edge piece. The inlet channel showed reversed flow due to partial obstruction by the porous inlet of the test piece. Such knowledge of the flow field inside a leading-edge of a turbine blade will help us to design better cooling paths leading to higher cooling efficiency and increased life-span of a turbine blade.

42 ENGINEERING↗
NASA NTRSDate not supplied

Propulsion-Airframe Integration for Conceptual Redesign of a Low-Boom Supersonic Transport

A low-boom supersonic transport was designed for a cruise Mach of 1.7 and 40 passengers. This low-boom aircraft, referred to as the Mach 1.7 40-PAX concept, was generated using computational fluid dynamics (CFD) based sonic boom analysis at the start of overland cruise (SOC). The engine for the Mach 1.7 40-PAX concept was designed using the Numerical Propulsion System Simulation (NPSS) and modeled as a flow-through nacelle for CFD analysis. To understand how the engine plume affects the undertrack ground signature, the Mach 1.7 40-PAX concept is redesigned using an aeropropulsive CFD simulation. A process is developed for approximation of the NPSS engine at SOC by a CFD engine for aeropropulsive CFD simulation. The generated CFD engine has the identical nozzle boundary conditions and approximately the same mass flow and thrust as those of the NPSS engine at SOC. Then, the configuration with the CFD engines is optimized to approximately restore the low-boom characteristics of the Mach 1.7 40-PAX concept. Finally, the CFD simulation data for the optimized concept with the CFD engines is used to calibrate the low-fidelity aerodynamic analyses for mission analysis of this concept. The cyclic dependency of the involved disciplinary analyses is resolved using an iteration method for a consistent coupling of the mission analysis, NPSS engine analysis, and low-boom redesign using the aeropropulsive CFD simulation. This low-boom redesign study is used as an example to demonstrate how the propulsion-airframe integration could be implemented for conceptual design of low-boom supersonic transports.

Low-boom supersonic transport↗
NASA NTRSDate not supplied

Propulsion-Airframe Integration for Conceptual Redesign of a Low-Boom Supersonic Transport

A low-boom supersonic transport was designed for a cruise Mach of 1.7 and 40 passengers. This low-boom aircraft, referred to as the Mach 1.7 40-PAX concept, was generated using computational fluid dynamics (CFD) based sonic boom analysis at the start of overland cruise (SOC). The engine for the Mach 1.7 40-PAX concept was designed using the Numerical Propulsion System Simulation (NPSS) and modeled as a flow-through nacelle for CFD analysis. To understand how the engine plume affects the undertrack ground signature, the Mach 1.7 40-PAX concept is redesigned using an aeropropulsive CFD simulation. A process for approximation of the NPSS engine at SOC by a CFD engine is developed. The generated CFD engine has the identical nozzle boundary conditions and approximately the same mass flow and thrust as those of the NPSS engine at SOC. Then, the configuration with the CFD engines is optimized to approximately restore the low-boom characteristics of the Mach 1.7 40-PAX concept. Finally, the CFD simulation data for the optimized concept with the CFD engines is used to calibrate the low-fidelity aerodynamic analyses for mission analysis of this concept. The cyclic dependency of the involved disciplinary analyses is resolved using an iteration method for a consistent coupling of the mission analysis, NPSS engine analysis, and low-boom redesign using the aeropropulsive CFD simulation. This low-boom redesign study is used as an example to demonstrate how the propulsion-airframe integration could be implemented for conceptual design of low-boom supersonic transports.

Low-boom supersonic transport↗
DOE OSTI2022

Shape memory in self-adapting colloidal crystals

We report reconfigurable, mechanically responsive crystalline materials are central components in many sensing, soft robotic, and energy conversion and storage devices1,2,3,4. Crystalline materials can readily deform under various stimuli and the extent of recoverable deformation is highly dependent upon bond type1,2,5,6,7,8,9,10. Indeed, for structures held together via simple electrostatic interactions, minimal deformations are tolerated. By contrast, structures held together by molecular bonds can, in principle, sustain much larger deformations and more easily recover their original configurations. In this report we study the deformation properties of well-faceted colloidal crystals engineered with DNA. These crystals are large in size (greater than 100 µm) and have a body-centred cubic (bcc) structure with a high viscoelastic volume fraction (of more than 97%). Therefore, they can be compressed into irregular shapes with wrinkles and creases, and, notably, these deformed crystals, upon rehydration, assume their initial well-formed crystalline morphology and internal nanoscale order within seconds. For most crystals, such compression and deformation would lead to permanent, irreversible damage. The substantial structural changes to the colloidal crystals are accompanied by notable and reversible optical property changes. For example, whereas the original and structurally recovered crystals exhibit near-perfect (over 98%) broadband absorption in the ultraviolet–visible region, the deformed crystals exhibit significantly increased reflection (up to 50% of incident light at certain wavelengths), mainly because of increases in their refractive index and inhomogeneity.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Solvent‐Phobic and Ionophilic Carboxylated Polythiophene Layer for Fluoride‐Rich Cathode Electrolyte Interphase

Abstract One focal area of contemporary organic mixed ionic‐electronic conductor (OMIEC) research relates to utilization of dual‐conductive properties to enhance the ion/electron transfer kinetics for energy storage applications. Insight regarding OMIEC response toward the electrolyte anion and solvent used in lithium‐ion batteries (LIBs), however, is limited. Here, for the first time, the solvent‐phobic and ionophilic (SP‐IP) properties of the OMIEC, poly[3‐(potassium‐4‐butanoate)thiophene‐2,5‐diyl] (P3KBT), are revealed through comprehensive evaluation and characterization. The solvent‐phobic characteristics arise from the cooperation of dispersive interaction, polar interaction, and hydrogen‐bonding between P3KBT and electrolyte solvent. The ionophilic nature is driven by electrostatic interactions between P3KBT side chain carboxylate groups and LiPF 6 , and the reversible electrochemical doping/de‐doping of the polythiophene backbone with PF 6 ⁻ . The SP‐IP properties induce formation of a LiF‐ rich , Li 2 CO 3 ‐ limited cathode electrolyte interphase (CEI) layer when a P3KBT coating layer is applied to the active material surface, significantly improving half‐cell life to over 1500 cycles at 2C.

Ren, Haoze [Department of Chemical and Bimolecular↗
DOE OSTI2022

Structures of drug-specific monoclonal antibodies bound to opioids and nicotine reveal a common mode of binding

Opioid-related fatal overdoses have reached epidemic proportions. Because existing treatments for opioid use disorders offer limited long-term protection, accelerating the development of newer approaches is critical. Monoclonal antibodies (mAbs) are an emerging treatment strategy that targets and sequesters selected opioids in the bloodstream, reducing drug distribution across the blood-brain barrier, thus preventing or reversing opioid toxicity. We previously identified a series of murine mAbs with high affinity and selectivity for oxycodone, morphine, fentanyl, and nicotine. To determine their binding mechanism, we used X-ray crystallography to solve the structures of mAbs bound to their respective targets, to 2.2 Å resolution or higher. Structural analysis showed a critical convergent hydrogen bonding mode that is dependent on a glutamic acid residue in the mAbs’ heavy chain and a tertiary amine of the ligand. Further, characterizing drug-mAb complexes represents a significant step toward rational antibody engineering and future manufacturing activities to support clinical evaluation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Predictive coarse-grained (CG) modeling of morphologies in polymer nanocomposites with specific and directional intermolecular interactions (Final Report)

The overarching goal of the proposed work was to develop predictive models for investigating structure and dynamics in soft materials with chemistries that have specific and directional molecular interactions. The motivation behind studying materials with specific and directional interactions lies in the many desirable features these interactions provide when designing novel soft materials. Soft materials with specific and direction interactions (such as hydrogen bonds or H-bonds) can have a) thermally reversible phase behavior with different functions with varying temperature, b) precisely tuned nanostructure with desirable geometries that afford unique physical properties (e.g., color response, mechanical properties) and c) well-mixed/blended morphologies that are useful for variety of applications in energy field (e.g., materials for batteries require use of blended polymers where one domain gives superior mechanical properties and one domain promotes electrical conduction). Notably, biology makes extensive use of specific and directional interactions, in many cases based on H-bonds, to construct materials with precisely defined architectures and properties. Engineered soft materials with precisely tuned nanostructures and improved processiblity through thermoresponsive phase behavior are useful in numerous applications that are relevant to the Department of Energy (DOE) including high efficiency electronic devices, light-weight high-strength composite materials for batteries and fuel cells, and polymer membranes for separations, etc. While past computational studies have been tremendously useful in understanding molecular phenomena and guiding synthesis of new macromolecular soft materials for a wide variety of applications, the inability to capture small scale specific and directional interactions alongside macromolecular length and time scales represented a key limitation of most studies to date. Our work in this project addressed this grand challenge in computational materials chemistry, i.e., ability to model the anisotropic, directional, and specific interactions that govern the behavior of many macromolecular soft matter systems of interest, thus, has greatly expanded the predictive potential of simulations. Specifically the key outcomes were: successful development of new coarse-grained (CG) polymer models to study generic and specific polymer chemistries in which hydrogen-bonding interactions are dominant. These CG models were then used in molecular simulations to study structure and thermodynamics in polymer nanocomposites and blends; some studies were conducted in collaboration with experimentalists. We also published a perspective and a viewpoint which included some of the work we completed in this DOE project; we believe these perspective and viewpoint articles guide other researchers in the soft materials community on how to extend the computational approaches and models we have developed for the purposes of their studies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

β -Ga 2 O 3 trench Schottky diodes by low-damage Ga-atomic beam etching

β-Ga 2 O 3 trench Schottky barrier diodes fabricated through a Gallium atomic beam etching technique with excellent field strength and power device figure of merit are demonstrated. Trench formation was accomplished by a low-damage Ga flux etch that enables near-ideal forward operating characteristics that are independent of fin orientation. The reverse breakdown field strength of greater than 5.10 MV/cm is demonstrated at a breakdown voltage of 1.45 kV. This result demonstrates the potential for Ga atomic beam etching and high-quality dielectric layers for improved performance in β-Ga 2 O 3 vertical power devices.

42 ENGINEERING↗
DOE OSTI2023

Stokesian dynamics with odd viscosity

Stokesian dynamics is a well-established computational method for simulating dynamics of many particles suspended in a conventional passive fluid medium. Active fluids composed of self-driving particles with broken time-reversal symmetry permit the emergence of a so-called odd viscosity. Here, in this work, we extended the conventional Stokesian dynamics formalism to incorporate the additional hydrodynamic effects due to odd viscosity, which enables simulating collective behavior of many particles suspended in an active fluid medium with both even viscosity and odd viscosity.

42 ENGINEERING↗
DOE OSTI2024

Computational study on the impact of gasoline-ethanol blending on autoignition and soot/NO x emissions under low-load gasoline compression ignition conditions

Here, in the present work, computational fluid dynamics (CFD) simulations of a single-cylinder gasoline compression ignition (GCI) engine are performed to investigate the impact of gasoline-ethanol blending on autoignition, nitrogen oxide (NO x ), and soot emissions under low-load conditions. In order to represent the test gasoline (RD5-87), a four-component toluene primary reference fuel (TPRF)+ethanol (ETPRF) surrogate (with 10% ethanol by volume; E10) is employed. A three-dimensional (3D) engine CFD model employing finite-rate chemistry with a skeletal kinetic mechanism (including NO x sub-mechanism), adaptive mesh refinement (AMR), and hybrid method of moments (HMOM) is adopted to capture the in-cylinder combustion phenomena and soot/NO x emissions. The engine CFD model is validated against experimental data for three gasoline-ethanol blends: E10, E30 and E100, with varying ethanol content by volume. Model validation is carried out for a broad range of start-of-injection (SOI) timings (−21, −27, −36, and −45 crank angle degrees (°CA) after top-dead-center (aTDC)) with respect to in-cylinder pressure, heat release rate, combustion phasing, NO x and soot emissions. For relatively later injection timings (−21 and −27 °CA aTDC), E30 yields higher amount of soot than E10; while the trend reverses for early injection cases (−36 and −45 °CA aTDC ). On the other hand, E100 yields the lowest amount of soot among all fuels irrespective of SOI timing. Further, E10 shows a non-monotonic trend in soot emissions with SOI timing: SOI-36>SOI-45>SOI-21>SOI-27, while soot emissions from E30 exhibit monotonic decrease with advancing SOI timing. NO x emissions from various fuels follow a trend of E10>E30>E100. On the other hand, NO x emissions increase as SOI timing is advanced for all fuels, with an anomaly for E10 and E100 where NO x decreases when SOI is advanced beyond −36 °CA aTDC. Detailed analysis of the numerical results is performed to investigate the soot/NO x emission trends and elucidate the impact of chemical composition and physical properties on autoignition and emissions characteristics.

Computational fluid dynamics↗
NASA NTRS2003

Mechanisms of Rotating Instability in Axial Compressors Investigated

Rotating instability is a phenomenon that occurs in the tip flow region of axial compressor stages during stable operation. It can be observed in highly staggered rotors with significant tip clearance and is strongest at high-load operating points where the characteristic levels off. In this condition, the single-stage fan under investigation radiates an audible, whistling tone, and wall pressure spectra in the vicinity of the rotor disk exhibit nonrotational components. The graph shows the spectrum of static pressure at a point on the endwall near the leading edge. A hump appears at roughly half of the blade passing frequency (BPF) and is characteristic of rotating instability. A computational model was developed at the NASA Glenn Research Center to investigate the mechanism behind this phenomenon. A three-dimensional steady Navier-Stokes code that has been successfully tested for a wide range of turbomachinery flows was modified to execute a time-accurate simulation of the full annulus of the compressor. At the inlet of the computational domain, the total pressure, total temperature, and two velocity components are specified. Since no unsteady measurements of static pressure or other flow variables were available downstream of the rotor, circumferentially averaged static pressure was specified on the shroud at the outlet of the computational domain. A three-dimensional view of the vortex from the numerical model is shown. Particle traces released near the leading edge tip have rolled up to illustrate the tip clearance vortex. Flow near the trailing edge is pushed forward by the axially reversed flow. It then interacts with the tip clearance flow and the incoming flow and results in the rotating instability vortex, the core of which is illustrated by total pressure shading on planes located successively downstream. The rotating instability vortex is formed periodically midway between the blades and moves toward the pressure side of the passage. The unsteady behavior of this vortex structure is the main mechanism of the rotating instability is shown. The numerical model can be used to detect any possible occurrence of rotating instability when the tip clearance increases during engine service.

Hah, Chunill↗
DOE OSTI2025

Reversible Physical Gelation of Thermotropic Liquid Crystals Driven by Nanoplate Self-Assembly

Physically gelled soft materials, driven by the self-assembly of low-molecular-mass gelators (LMGs), have emerged as a platform for designing advanced gels that exhibit reversible gelation and property tunability. Liquid crystal (LC) gels are of great interest due to their supramolecular orderings as gel hosts and their enhanced electro-optical properties. In this study, we demonstrate the physical gelation of a nematic LC driven by nanoplate self-assembly, expanding the concept of gelators from small molecules to nanoparticles. These nanoplates are functionalized with promesogenic ligands and form a fibrillar network in LCs with face-to-face interplate stacking, resembling LMGs. The critical gelation volume fraction in the tilt test is only 0.14 v %, comparable to values reported for LMGs. Rheological analyses confirm viscoelastic properties characteristic of gelation. In situ small-angle X-ray scattering (SAXS) characterizes the formation of nanoplate networks in the LC with decreasing temperature, wherein LC mesogens become trapped in pores. Molecular dynamics (MD) simulations reveal that the interaction between ligand-coated nanoplates and LC-forming mesogens induces a multidomain LC structure, increasing friction between LC domains and stabilizing the gel. This study establishes direct relationships among molecular interactions, nanostructures, and mechanical properties in physically gelled LCs. In conclusion, the findings inspire the future gelator design of both LMGs and nanoplates, with potential applicability in bioscaffold engineering and liquid crystalline nanocomposites.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Discovery and molecular basis of subtype-selective cyclophilin inhibitors

Abstract Although cyclophilins are attractive targets for probing biology and therapeutic intervention, no subtype-selective cyclophilin inhibitors have been described. We discovered novel cyclophilin inhibitors from the in vitro selection of a DNA-templated library of 256,000 drug-like macrocycles for cyclophilin D (CypD) affinity. Iterated macrocycle engineering guided by ten X-ray co-crystal structures yielded potent and selective inhibitors (half maximal inhibitory concentration (IC 50 ) = 10 nM) that bind the active site of CypD and also make novel interactions with non-conserved residues in the S2 pocket, an adjacent exo-site. The resulting macrocycles inhibit CypD activity with 21- to >10,000-fold selectivity over other cyclophilins and inhibit mitochondrial permeability transition pore opening in isolated mitochondria. We further exploited S2 pocket interactions to develop the first cyclophilin E (CypE)-selective inhibitor, which forms a reversible covalent bond with a CypE S2 pocket lysine, and exhibits 30- to >4,000-fold selectivity over other cyclophilins. These findings reveal a strategy to generate isoform-selective small-molecule cyclophilin modulators, advancing their suitability as targets for biological investigation and therapeutic development.

Biochemistry & Molecular Biology↗
DOE OSTI2022

On the mechanism of performance improvement of electroactive polyvinyl chloride (PVC) gel actuators via conductive fillers

Abstract The electromechanical actuation of transparent plasticized polyvinyl chloride (PVC) gels with conductive fillers were studied. The effects of functionalized carbon nanotubes (CNTs) and 1-butyl-3-methylimidazolium tetrafluoroborate ([Bmim]BF 4 ) ionic liquid (IL) on both the electrical conduction and dielectric processes within PVC gels were investigated, and the differences between the two were clarified. Both CNTs and IL were shown to increase the conductivity of the gels and produce larger electromechanical transduction of a contraction actuator, but only CNTs were shown to increase the electrostatic adhesion force of the PVC gels. The addition of charge carriers to the gel via the inclusion of ILs was shown to significantly reduce the conductivity relaxation time, and the transient current upon voltage polarity reversal indicated multiple peaks corresponding to the introduction of carriers with different polarities and mobilities into the gel. This is believed to cause a screening effect, reducing the charge accumulation at the anode that is the foundational basis for PVC gels’ actuation mechanism. A recommendation for preferable conductive fillers for various applications is made.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Mode 2 fracture mechanics

Current development of high-performance rolling element bearings for aircraft engines (up to 3 million DN, where DN is the product of shaft diameter in millimeters and speed in revolutions per minute) has aroused concern about fatigue crack growth in the inner bearing race that leads to catastrophic failure of the bearing and the engine. A failure sequence was postulated by Srawley, and an analytical program was undertaken to simulate fatigue crack propagation in the inner raceway of such a bearing. A fatigue specimen was developed at NASA by which fatigue data may be obtained relative to the cracking problems. The specimen may be used to obtain either mode 2 data alone or a combination of mixed-mode (1 and 2) data as well and was calibrated in this regard. Mixed-mode fracture data for M-50 bearing steel are presented, and a method for performing reversed-loading tests is described.

Buzzard, Robert J.↗
DOE OSTI2026

Spin Texture Control and Magnetic Gap Engineering in a Ferromagnetic Insulator–Topological Insulator Sandwiched Heterostructure

Quantum materials that combine magnetism with topological order are emerging as key platforms for next-generation spintronics and low-energy electronics. They enable the realization of emergent quantum phenomena, such as the quantum anomalous Hall effect and axion insulator states. The ferromagnetic insulator (FMI)/topological insulator (TI)/FMI sandwich structure of a single-septuple layer (1SL) MnBi 2 Te 4 /four-quintuple layer (4QL) Bi 2 Te 3 /1SL MnBi 2 Te 4 holds great potential to achieve such desirable quantum phenomena at an elevated temperature, owing to its large Dirac point band gap and high Curie temperature. Here, for this work, spin- and angle-resolved photoemission spectroscopy (spin-ARPES) is employed to directly verify that the band gap arises from broken time-reversal symmetry via proximity-driven magnetization. This study demonstrates direct control of the spin state via external magnetic fields and unambiguously confirms the exchange interaction as the gap-opening mechanism. The robust magnetic gap and controllable spin texture make this heterostructure a suitable candidate for spintronic applications and magnetic topological quantum phases.

exchange gap↗