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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The role of energy transfer and competing bimolecular reactions in characterizing the unimolecular dissociations of allylic radicals

Resonantly stabilized radicals (RSR's) such as allylic radicals typically have bond energies exceeding 45 kcal/mol and are therefore reasonably long-lived up to quite high temperatures. Consequently, kinetics of the unimolecular dissociations and bimolecular reactions of these long-lived RSR's assume significance in high temperature chemically reacting systems such as in flames. Our recent analyses (J. Cho et al., Proc. Comb. Inst., 2022) of the uncertainty propagated by the energy transfer parameters for 1-methylallyl (1MA) dissociation to the laminar flame speed, indicates an intricate coupling between the kinetics of 1MA dissociation (chain propagation) and its reaction with H-atoms (chain-termination). Here, this work extends such analyses to other C 3 – C 5 allylic radicals: allyl, 2-methylallyl, 1,1-dimethylallyl, 1,2-dimethylallyl, and 1,3-dimethylallyl. Theoretical kinetics for the C 3 – C 4 allylic radicals were taken from prior literature studies (J.A. Miller et al., J. Phys. Chem., 2008; J. Cho et al., Proc. Comb. Inst., 2022; R.S. Tranter et al., Proc. Comb. Inst., 2017). Potential energy surfaces were newly computed for the dissociations of the larger C5 allylic radicals and the reactions of these radicals with H-atoms. These PES's were then used to calculate rate constants for the relevant unimolecular and bimolecular reactions. Energy transfer has a crucial role to play in these pressure-dependent reactions and therefore the present kinetics calculations relied on a-priori predictions of collisional energy transfer parameters to best characterize the branching between chain propagating unimolecular dissociations of these allylic radicals and chain terminating bimolecular reactions of these RSR's with H-atoms. Prompt dissociations are now established to be a universal feature of free radical dissociations. Here we have also characterized the propensity for prompt dissociations in these more-stable allylic RSR's and their role in combustion simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

2D in-Plane Ordered MXene Nanosheets Derived from (Mo 2/3 Er 1/3 ) 2 AlC Rare-Earth i-MAX for Energy Storage Applications

MXenes have become one of the most versatile families of two-dimensional (2D) materials due to their high conductivity, hydrophilicity, and remarkable electrochemical performance. This has stimulated intense efforts to design and synthesize MXenes, including structurally unique in-plane ordered 2D MXenes called i-MXenes. Here, we have synthesized the quaternary rare earth (RE)-based i-MAX phase (Mo 2/3 Er 1/3 ) 2 AlC using an arc melting method, and the corresponding 2D i-MXene was then obtained through a LiF/HCl soft etching process. Literature studies have shown that Al and the RE element are etched out during the etching process, leading to the formation of pure vacancy-ordered Mo1.33C 2D i-MXene. However, our investigation reveals that upon exposure to a fluorine solution, the i-MAX phase forms RE fluoride impurities, which are challenging to remove through HCl−DI water washing and persist in the final product, resulting in impure Mo 1.33 C@Er i-MXene. These results were confirmed by various characterizations such as X-ray diffraction, Raman spectroscopy, X-ray photoelectron spectroscopy, and scanning transmission electron microscopy. Although the Mo 1.33 C@Er electrode showed a 24-fold increase in specific capacitance compared to its parent i-MAX phase, it still exhibited a high charge-transfer resistance arising from the insulating nature of RE fluoride byproducts, which adversely influence the overall capacitance behavior of the synthesized 2D Mo 1.33 C@Er i-MXenes. This study contributes to identifying pathways for the preparation of pure 2D i-MXenes from RE-based i-MAX phases and developing improved synthesis methods. With additional process optimization, the 2D i-MXene holds a strong potential for electrochemical energy storage applications. Additionally, the electronic structures of Mo 1.33 C were theoretically studied using first-principles density functional theory calculations, which revealed that pristine Mo 1.33 C is metallic, and this metallic nature is preserved even with −O, −F, and mixed functionalization.

chemical structure↗
DOE OSTI2023

Understanding and controlling lithium morphology in solid polymer and gel polymer systems: mechanisms, strategies, and gaps

Lithium metal anode promises the highest theoretical energy density and may enable high energy designs such as lithium–sulfur and lithium–air batteries. However, stable lithium plating and stripping remains a challenge in all electrolyte systems including liquids, polymers, and ceramic electrolytes. In this perspective, we examine literature studies of lithium morphologies in solid polymer and gel polymer systems and compare that with well-studied liquid electrolytes. In solid polymer electrolytes, current density and mechanical properties are both governing parameters for lithium morphology, differing from conventional liquid electrolytes. Stable lithium electrodeposition may be accomplished by a polymer electrolyte with good stiffness operating at significantly lower current densities than its limiting current density, which is defined by the Sand equation. In gel polymer electrolytes, the reported lithium morphology is more similar to that in liquid electrolytes, suggesting similar nucleation and growth mechanisms. Based on experimental evidence and theoretical guidance, current strategies to control lithium morphology in solid polymer and gel polymer electrolytes are summarized. The limitations of these strategies are discussed. In particular, we note the knowledge gap in understanding the solid electrolyte interphase in solid polymer systems and the critical role it can play in regulating lithium morphologies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Multiaxial Plastic Deformation of Zircaloy-4 Nuclear Fuel Cladding Tubes

Here, this work is motivated by the desire to devise an internal pressure test that can mimic a displacement-controlled loading scenario and demonstrate how to apply the multiaxial stress and strain data from the test to develop an elastic/plastic constitutive model for a thin-walled tubular component. This is achieved by conducting simultaneous measurements of tangential and axial strain during the pressure test and integrating these strain measures into a feedback loop with the pressure controller. It is shown how data from such a test can be used to develop a large mechanical property data set relevant to biaxial loading conditions. The data obtained have high confidence evidenced by their low variability and alignment with other literature studies. Additionally, data from these internal pressure tests combined with full-tube axial tensile tests allow for the derivation of the Hill anisotropic yield function. The developed Hill yield function is validated by comparing the plastic strain ratios from the full-tube tension tests and by comparing the predicted yield stress in the tangential direction with measured values from ring tension tests in a previous study.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Properties of different LLM-105 preparations

LLM-105 (2,6-diamino-3,5-dinitropyrazine-1-oxide) has been prepared at several different size quantities (~10–70 Kg) and not subjected to further purification, such as recrystallization. Chemical and physical properties were compared—small-scale safety testing (impact, friction, ESD), thermal (chemical reactivity, differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), one-dimensional time-to-explosion (ODTX)), morphological (particle-size distribution (PSD), scanning electron microscopy (SEM), powder x-ray diffraction (PXRD), skeletal density). Each preparation had similar properties to the other preparations except for PSD and PXRD. For PSD, all preparations exhibited a mono-modal distribution with a variation in median values from ~ 40 μm to over 80 μm. All PXRD values indicated the same morphology with minor variations in crystal orientations. Possible polymorphism was also observed in a few cases. SEM images and PXRD indicate all preparations to be diamond-type and X-type crystals with some twinning. Impact, friction, and ESD and thermal sensitivities values are consistent with these type of crystal habits as seen in vast literature studies.

Explosive characterization↗
DOE OSTI2021

Experimental Measurements of the Wake of a Sphere at Subcritical Reynolds Numbers

This work experimentally investigated the flow phenomena and vortex structures in the wake of a sphere located in a water loop at Reynolds numbers of Re = 850, 1,250, and 1,700. Velocity fields in the wake region were obtained by applying the time-resolved stereoscopic particle image velocimetry (TR-SPIV) technique. From the acquired TR-SPIV velocity vector fields, the statistical values of mean and fluctuating velocities were computed. Spectral analysis, two-point velocity–velocity cross-correlation, proper orthogonal decomposition (POD) and vortex identification analyses were also performed. The velocity fields show a recirculation region that decreases in length with an increase of Reynolds numbers. The power spectra from the spectral analysis had peaks corresponding to a Strouhal number of St = 0.2, which is a value commonly found in the literature studies of flow over a sphere. The two-point cross-correlation analysis revealed elliptical structures in the wake, with estimated integral length scales ranging between 12% and 63% of the sphere diameter. The POD analysis revealed the statistically dominant flow structures that captured the most flow kinetic energy. It is seen that the flow kinetic energy captured in the smaller scale flow structures increased as Reynolds number increased. The POD modes contained smaller structure as the Reynolds number increased and as mode order increased. In addition, spectral analysis performed on the POD temporal coefficients revealed peaks corresponding to St = 0.2, similar to the spectral analysis on the fluctuating velocity. The ability of POD to produce low-order reconstructions of the flow was also utilized to facilitate vortex identification analysis, which identified average vortex sizes of 0.41D for Re1, 0.33D for Re2, and 0.32D for Re3.

Engineering↗
DOE OSTI2023

On Relative Importance of Vehicular and Structural Motions in Defining Electrolyte Transport

Molecular motions of ionic and neutral electrolyte species determine transport properties at the continuum scale. These molecular motions can be classified as vehicular (e.g., cations moving with a solvation shell of neighboring solvent molecules) and structural (e.g., cations hopping from one solvation shell to another) motions. While literature studies have described the presence, and relative importance, of each of these motions in various electrolytes, a clear link to macroscopic transport properties has not been made. We herein establish this link by using the fluctuation-dissipation theorem to develop theoretical expressions connecting the molecular displacements to Stefan-Maxwell diffusivities. To illustrate the usefulness of the proposed equations, we study LiPF 6 in propylene carbonate as an exemplar electrolyte. We show that its transport behavior improves at all concentrations when structural diffusion of cations is promoted. On the other hand, boosting the cation vehicular diffusion negatively affects the concentrated compositions. We extend this understanding to a generalized electrolyte of a salt dissolved in a solvent. Our theory suggests that while structural diffusion influences Stefan-Maxwell diffusivities globally, vehicular diffusion is only relevant under certain conditions. Such guidelines are critical for a bottom-up design of electrolyte transport.

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

A Vertically Resolved MSE Framework Highlights the Role of the Boundary Layer in Convective Self-Aggregation

Abstract Convective self-aggregation refers to a phenomenon in which random convection can self-organize into large-scale clusters over an ocean surface with uniform temperature in cloud-resolving models. Previous literature studies convective aggregation primarily by analyzing vertically integrated (VI) moist static energy (MSE) variance. That is the global MSE variance, including both the local MSE variance at a given altitude and the covariance of MSE anomalies between different altitudes. Here we present a vertically resolved (VR) MSE framework that focuses on the local MSE variance to study convective self-aggregation. Using a cloud-resolving simulation, we show that the development of self-aggregation is associated with an increase of local MSE variance, and that the diabatic and adiabatic generation of the MSE variance is mainly dominated by the boundary layer (BL; the lowest 2 km). The results agree with recent numerical simulation results and the available potential energy analyses showing that the BL plays a key role in the development of self-aggregation. Additionally, we find that the lower free troposphere (2–4 km) also generates significant MSE variance in the first 15 days. We further present a detailed comparison between the global and local MSE variance frameworks in their mathematical formulation and diagnostic results, highlighting their differences.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Characterization of Radiation Induced Defects Across Scales

The Whole Powder Pattern Modelling (WPPM) approach of diffraction line profile analysis (LPA) was applied for the first time on PuO 2 in order to understand the evolution of the microstructural properties as a function of process conditions. Crystallite size distributions and defect concentrations were determined by WPPM on three different PuO 2 samples - including one with a bimodal distribution and compared to the result of more common LPA analyses used in PuO 2 literature studies (e.g. Scherrer equation, double Voigt method). The conclusion was that a lognormal distribution of spherical crystallites with dislocations most closely represent the microstructure of PuO 2 produced by heating Pu 2 (C 2 O 4 ) 3 (H 2 O) 6 •3H 2 O between 650°C and 850°C. The volume-weighted mean column length (Lvol) parameter obtained from the double Voigt method for the monomodal samples were the same as the Lvol obtained from the WPPM within uncertainty. The two LPA methods did not agree on the Lvol parameters of the bimodal distribution sample with only the WPPM getting values that were consistent with the individual components. The WPPM can potentially provide more insight into future studies of the influences on the microstructure properties of PuO 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Tuscaloosa Marine Shale Laboratory

The Tuscaloosa Marine Shale (TMS) in Louisiana and Mississippi is an Upper Cretaceous source rock formation sandwiched between the sands of the upper and lower Tuscaloosa sections. The TMS is believed to be the source rock for underlying prolific Tuscaloosa sand formation. The TMS has an unproven estimate of 7,000,000,000 bbls of recoverable oil while its current total average production is about 3,000 bbls of oil per day in 2017. In 2013 and 2014, more than 80 wells were drilled horizontally into the TMS that were fractured using multi-stage fracturing technology. The results from this have been mixed, but recent production for several wells show an appealing initial oil production rate of more than 1000 bbl/day. The preliminary core analysis by industry partners and a few literature studies shows that the TMS is one of the most clay-rich and sensitive shales to water. Due to these and other technical problems, there is high risk for the economic development of TMS compared to other shale plays. The experiences of major industrial players in the TMS show the necessity of open and collaborative efforts to better understand the critical gaps in the development of this challenging and potentially highly economic shale play to enable more cost-efficient and environmentally-sound recovery from this unconventional liquid-rich shale play. The overall objective of this project is to form a consortium of science and industry partners to address the following six major objectives using scientific and technical approaches: 1. To improve wellbore integrity by better understanding the sources of the wellbore instability issues, proposing innovative mud and cement design for the TMS. 2. To improve formation evaluation using laboratory techniques for the evaluation of mineralogical composition, organic content, and produced-water chemistry as well as well log and geophysical analysis. 3. To determine the role of geologic discontinuities on fracture growth and shale creep behavior using digital image correlation technique. 4. To investigate the application of stable CO 2 foam and super-hydrophobic proppants for improved reservoir stimulation. 5. To better understand the nature of water/hydrocarbon/CO 2 flow in clay and organic-rich formation and the role of water/fluid interaction on recovery. 6. To prepare better socio-economic environment for TMS development by community engagement. Subsequently, the TMS virtual laboratory conducted testing and analysis of various properties of rock and formation fluids from the TMS, including but not limited to the following: Analyzing reports and logs to better understand the source of wellbore instability in TMS wells; Experiments to design a customized cement based on TMS requirements; Experiments to obtain the mineralogical and geochemical composition of TMS samples; Seismic analysis of TMS geophysical data to better predict total organic carbon (TOC) content and brittleness in TMS; Well log analysis to better estimate the TOC and geo-mechanical properties of TMS; Experiments on formation water to understand the chemistry of produced water; Experiments to determine the role of lamination and natural fractures on fracture propagation or rock deformation using digital image correlation technique in in-direct tensile tests, semi-circular bend test and creep tests Experiments to determine the stability and rheological properties of nanoparticle-stabilized CO 2 foam in TMS rock samples; Experiments to determine fluid dynamics in un-propped TMS fractures and the role of nano-coating of proppants on fluid dynamics in fractures with proppants; Micro-fluidics experiments to enhance the understanding of fluid dynamics in tight liquidrich pores with high clay content; Socio-economic studies to better engage communities in TMS development.

58 GEOSCIENCES↗
DOE OSTI2023

Trace Element Sampling and Partitioning Modeling to Estimate Wastewater Composition and Treatment Performance at Coal Generators

The coal combusted at coal-fired power plants (CFPPs) contains several trace elements that impact human heath if released to the environment. Effective combinations of air pollution control devices (APCDs) and water pollution control devices (WPCDs) are critical to reducing these impacts. This work sampled pulverized CFPPs owned and operated by Louisville Gas & Electricity – Kentucky Utilities (LGE-KU) during baseload and cycling conditions. Next, an open-source and easy-to-implement trace element partitioning model was developed using publicly available datasets, literature studies of trace element partitioning, and sampling data to estimate trace element partitioning in APCDs to the gas, liquid, and solid phases exiting CFPPs. These estimates of the liquid phase trace element concentration in FGD wastewater were then used to estimate trace element behavior in WPCDs and evaluate treated wastewater effluent concentrations for compliance with the Effluent Limitation Guidelines (ELG) for the Steam Electric Generating Sector. Finally, cost estimates were developed for established and emerging wastewater treatment trains to identify the most cost-effective approaches for ELG compliance.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS1977

Software for C1 interpolation

The problem of mathematically defining a smooth surface, passing through a finite set of given points is studied. Literature relating to the problem is briefly reviewed. An algorithm is described that first constructs a triangular grid in the (x,y) domain, and first partial derivatives at the modal points are estimated. Interpolation in the triangular cells using a method that gives C sup.1 continuity overall is examined. Performance of software implementing the algorithm is discussed. Theoretical results are presented that provide valuable guidance in the development of algorithms for constructing triangular grids.

Lawson, C. L.↗
NASA NTRS1979

Interpreting vegetation reflectance measurements as a function of solar zenith angle

Spectral hemispherical-conical reflectances of a nadir looking sensor were taken throughout the day for a lodgepole pine and two grass canopies. Mathematical simulations of both spectral hemispherical-conical and bi-hemispherical reflectances were performed for two theoretical canopies of contrasting geometric structure. These results and comparisons with literature studies showed a great amount of variability of vegetation canopy reflectances as a function of solar zenith angle. Explanations for this variability are discussed and recommendations for further measurements are proposed.

Kimes, D. S.↗
NASA NTRS1980

Vegetation reflectance measurements as a function of solar zenith angle

An understanding of the behavior of vegetation canopy reflectance as a function of solar zenith angle is important to several remote sensing applications. Spectral hemispherical-conical reflectances of a nadir looking sensor were taken throughout the day of a lodgepole pine and two grass canopies. Mathematical simulations of both a spectral hemispherical-conical reflectance factor and a spectral bi-hemispherical reflectance were performed for two theoretical canopies of contrasting geometric structure. These results and results from literature studies showed a great amount of variability of vegetation canopy reflectances as a function of solar zenith angle. Explanations for this variability are discussed and recommendations for future measurements are proposed.

Kimes, D. S.↗
NASA NTRS1986

Application of component mode synthesis in structural dynamics

The principal analytical techniques used for component mode synthesis (CMS) of undamped systems and their application to structural dynamics are discussed. In the CMS, a system is divided into components or substructures, and for each of these components, the number of degrees of freedom is reduced by expressing the physical coordinates in terms of a reduced set of component modal coordinates. Among a number of component modes, a new form of component mode, called an applied force attachment mode, is described. Consideration is given to literature studies of damped structures and recent combined analytical/experimental studies.

Craig, R. R.↗
NASA NTRS1988

Flow-induced vibrations of the SSME LOX inlet tee vanes

This paper describes the results of a program initiated to identify the cause and the mechanism of 4-kHz vibrations of the Space Shuttle main engine's (SSME's) LOX inlet tee, which were revealed in 17 percent of the SSMEs during ground tests. The results of the engines' inspection, structural analyses, computational fluid dynamics studies, literature reviews, expert consultations, and laboratory testings identified the probable cause of the 4-kHz vibrations being related to the fact that the walls of some tees were thinner than in the mojority of tees, resulting in less stiff structures. The mechanism of the vibrations was identified as vortex shedding in combination with a structural coupling with the thrust cone, which increased the vane mobility, which, in turn, aggravated the fluid coupling with the thrust cone. As a result, the vane mobility was increased, aggravating the fluid coupling with the vanes. An internal modification was developed and was successfully demonstrated on an engine that had previously exhibited a 4-kHz problem.

O'Connor, G. M.↗
NASA NTRS1992

Wavelength tunable liquid crystal imaging filters for remote sensing from geosynchronous platforms

Recent advances in liquid crystal technology have enabled us to construct tunable birefringent filters with bandwidths between approximately 0.1 nm and 50 nm. The center wavelength of these filters can be selected electronically, in a few tens of milliseconds, with no moving parts. These liquid crystal tunable filters (LCTF's), together with existing CCD detectors, make possible a new generation of lightweight, rugged, high-resolution imaging spectrophotometers. Such instruments would be particularly interesting for remote sensing applications from geosynchronous platforms. Important advantages exist in the aperture, absence of image shift, power consumption, size, weight, and absence of high drive frequencies, compared to current instruments used or considered for multispectral scene analysis. In the present work, we have reviewed spectral requirements of planned NASA geosynchronous remote sensing missions and identified several applications of the liquid crystal tunable filter technology. We have modeled the LCTF performance in the visible and near-infrared, and carried out a literature study on space-hardening of the filter components, to evaluate the suitability of LCTF's for geosynchronous missions. We have also compared the power consumption, weight, size, reliability, and optical performance of an imaging spectrophotometer using a LCTF monochromator, to other instruments that have been put forward for remote sensing from geosynchronous platforms. We put forward some conceptual designs for LCTF's that seem to offer important reliability, over the mechanical filter wheels presently baselined for the HEPI and ALM experiments. The extremely wide acceptance angle achievable with LCTF's could also avoid the present need for large-aperture interference filters in the ALM (and LIS) experiments. Thermal vacuum testing and radiation damage analysis is required to investigate the space hardening of these new filters for geosynchronous flight.

Foukal, Peter↗
NASA NTRS1995

Code JEF Facilities Engineering Home Page for the Internet

There are always many activities going on in JEF. We work on and manage the Construction of Facilities (C of F) projects at NASA-Ames. We are constantly designing or analyzing a new facility or project, or a modification to an existing facility. Every day we answer numerous questions about engineering policy, codes and standards, we attend design reviews, we count dollars and we make sure that everything at the Center is designed and built according to good engineering judgment. In addition, we study literature and attend conferences to make sure that we keep current on new legislation and standards.

Mahaffey, Valerie A.↗