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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Experimental and Simulation Analysis of Binary Mixtures of Biomass and Inert Material

A literature review was conducted to identify experiments on various scales of biomass combustion specific to circulating fluidized bed (CFB) combustors. Typical feedstock and inert bed material characteristics for biomass combustion in a CFB were gathered. This information was used to design laboratory-scale, non-reacting experiments on biomass-inert bed material mixtures in a 1-in. cylindrical test rig in the Multiphase Flow Analysis Laboratory (MFAL) in Morgantown, WV. The biomass chosen was a hardwood. Pellets from the hardwood were milled and sieved to obtain three size ranges—small, medium, and large. Three mass loadings of each of the biomass samples were fluidized with glass beads as the inert bed material to study the mixing characteristics under varying fluidizing gas velocities. Hydrodynamic data including pressure drop measurements at select vertical locations and video recordings of the mixture behavior were generated in this effort.

09 BIOMASS FUELS↗
DOE OSTI2024

Active learning for the design of polycrystalline textures using conditional normalizing flows

Generative modeling has opened new avenues for solving previously intractable materials design problems. However, these new opportunities are accompanied by a drastic increase in the required amount of training data. This is in stark juxtaposition to the high expense and difficulty in curating such large materials datasets. In this work, we propose a novel framework for integrating generative models within an active learning loop. Further, this enables the training of generative models with datasets significantly smaller than what has previously been demonstrated, providing a direct route for their application in data constrained environments. The functionality of this framework is then demonstrated by addressing the challenge of designing polycrystalline textures associated with target anisotropic mechanical properties. The developed protocol exhibited a cost reduction between 14 to 18 times over a randomly sampled experimental design.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Layered hydroxides as anion insertion materials

Further described herein are extensions to the basic concept of LHs as electrode materials, include both new materials for use with LHs and higher order poly-layer hydroxides (PLHs) as well as methods for synthesizing improved LH material such as with conductive supports or through the use of cross-linking. Finally, also described herein are embodiments enabling the use of LHs as flow electrodes as well as the use of 2-d LH materials for surface redox reactions.

Young, Matthias J.↗
DOE OSTI2020

Calculation of Hydraulic Conductivity for a Porous Medium with Staggered Array of Solid Grains - 20087

For a porous medium with periodic array of solid grains. the flow of an incompressible viscous fluid in the pore space is considered with an aim of calculating the permeability of the medium. The solid grains are of ellipsoidal shape. For this purpose, a unit-cell boundary-value problem (Stokes problem) is solved numerically. With the assumption of periodicity of the medium structure and the fluid properties (in fact constant), the flow field and pressure distributions are determined numerically with inertial effects ignored. By applying the theory of homogenization to the viscous flow through pore space, a microscale boundary-value problem is defined. After solving the problem, the permeability is determined by taking the micro-cell average of the velocity components, Various porous structures are chosen to allow a wide range of porosity values. The permeability increases mildly for porosity values in the lower range. But it increases sharply for porosity values in the upper range of the porosity. The permeability of the present study agrees with the Kozeny-Carman relation excellently for smaller porosity. Certain discrepancy between the calculated permeability in this study and the Kozeny-Carman relation appears and increases with porosity for larger porosity. It is believed that the discrepancy is due to the replacement of the pores by a bundle of capillaries, which is unrealistic, in the Kozeny-Carman relation. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Three-Dimensional Bubble Fluidics in Architected Porous Media

Gas bubble flows in porous media often exhibit complex and seemingly unpredictable behaviors that are difficult to control. This lack of control limits the ability to design effective devices which manage multiphase flows. Here, we show how the design of 3D printed pores can deterministically control the flow path of an injected gas stream. Open cell structures can be designed to shape the gas/liquid interface with fidelity to control how the two phases are distributed throughout a porous material. The distributed gas volume is free to interact physically and chemically with the surrounding liquid phase, an effect we exploit to create a logical control gate to redirect flows within a lattice. This also allows us to design architectures for reactive capture and aerating bioreactors, resulting in patterned boundaries which can make more effective use of the liquid and gas reagents.

3D microfluidics↗
DOE OSTI2024

Interaction of Polymethyl Methacrylate with Boehmite-Filmed Aluminum Cladding Under Gamma Irradiation

This paper presents an overview of ongoing work to qualify the Advanced Test Reactor (ATR) driver fuel elements that have been affected by irradiation-degraded polymethyl methacrylate (PMMA) flux wands. Irradiation testing was performed on PMMA material in contact with aluminum clad material. The cladding was prefilmed with a boehmite oxide layer, an important feature of the ATR driver fuel. The effects on the boehmite layer due to gamma irradiation of the PMMA-aluminum clad system were investigated. PMMA embrittlement, followed by softening and degradation, occurred at high radiation levels. Adhesion between the cladding and irradiated PMMA was observed. Flow testing at prototypic ATR flow rates demonstrated the effective removal of the adhered material. Measurements of the boehmite layer thickness were performed, and Raman spectroscopy was utilized to detect the presence of boehmite in the irradiated PMMA material.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Assessment of a tomography-informed polyhedral discrete element modelling approach for complex-shaped granular woody biomass in stress consolidation

The design of handling equipment for granular biomass primarily requires experiments. Discrete element models (DEM) can provide designers with detailed insight into the behaviour of granular materials. However, granular biomass comprising complex-shaped particles is difficult to model with DEM. A tomography-informed DEM approach and an exhaustive assessment of the ability of the approach to predict the bulk behaviour of milled pines using experimental data is presented. Nano-CT scan was conducted to obtain 3D particle surface geometries as the basis for particle shape approximation by a polyhedral model and a sphero-polyhedral model. These models were applied in the simulation of a compressibility test. Our parametric study showed that particle Young's modulus and restitution coefficient are the two main properties influencing the simulated bulk behaviour of the DEM particles and that the level of approximating DEM particle shape for real particles is critical for accurately replicating the bulk behaviour of milled pines. The polyhedral model demonstrated better suitability than its sphero-polyhedral counterpart for modelling pine particles. The polyhedral model calibrated in a compressibility test was then applied in the simulations of a friction test without additional parameter tuning. Interlocking was dominant in the shear of bulk pine particles. Remarkably, the polyhedral model predicted the frictional behaviour of the pine particles when compared to the experimental results. The limitations of the model, as well as possible ways for enhancement, are discussed. This work provided novel insights into the suitability of complex-shaped DEM models for granular woody biomass.

Biomass flow↗
DOE OSTI2025

Experimental observation of nonlinear relation between pressure and water flux is consistent with the solution-diffusion model

In several recent studies, it has been proposed that the fundamental understanding of penetrant transport in dense polymer membranes occurring via the solution-diffusion model, which has been the generally accepted theoretical framework for describing penetrant transport in such materials for the past several decades, is flawed. An alternate mechanistic framework based on the idea of two-phase flow in a porous medium (i.e., pore-flow) has been broadly advanced instead, with proponents of this approach claiming that the pore-flow theoretical framework provides the necessary mechanistic insight to design novel polymeric membrane materials for emerging applications. In this study, we show experimental results for hydraulic permeation of water that are entirely consistent with the solution-diffusion theory, without modification, for three dense polymeric membranes: crosslinked poly(ethylene glycol diacrylate) (XLPEGDA), Nafion 117 ionomer in the sodium counterion form (Nafion 117-Na), and cellulose acetate (CA). By measuring water flux at transmembrane pressures up to 240 bar, we observe a nonlinear relationship between the transmembrane pressure (TMP) and water flux, J w , for XLPEGDA and Nafion 117-Na, while this relationship is linear for CA. We demonstrate that the behavior of these three materials is described via the solution-diffusion model. According to the solution-diffusion model, flux is, to a good approximation, proportional to the transmembrane concentration difference induced by the pressure difference across the membrane, rather than to TMP itself. Water sorption isotherms are reported for all three materials. They further justify the nonlinear relationship between TMP and J w observed in XLPEGDA and Nafion 117-Na, emphasizing that the nonlinearity in the flux/TMP relationship stems from nonlinearities in the sorption isotherm with pressure. Additionally, the relationship between water flux and TMP can be predicted, a priori, with no adjustable parameters when a predictive model for the diffusion coefficient of water is employed in conjunction with the experimental water sorption isotherms in the solution-diffusion model. Furthermore, our results demonstrate the validity of the solution-diffusion model to describe transport of penetrants in dense polymer membranes, while highlighting the sensitivity of the solution-diffusion model to the many physical and mathematical simplifications commonly applied to the theory in literature.

materials↗
DOE OSTI2021

Safely probing the chemistry of Chernobyl nuclear fuel using micro-focus X-ray analysis

Detailed chemical analysis of the solidified molten fuel still residing in the stricken Chernobyl reactor unit 4 are inferred using multi-modal micro-focus X-ray analysis of a low-radioactivity proxy. A fascinating mixture of molten UO 2 , nuclear fuel cladding, concrete, stainless steel and other nuclear reactor components, these materials behaved like lava, solidifying to form a complex, highly radioactive glass-ceramic. Using element-specific chemical probes (micro-X-ray fluorescence and X-ray absorption spectroscopy), coupled with micro-diffraction analysis, the crystalline phase assemblage of simulants of these heterogeneous materials was established, which included “chernobylite” and a range of compositions in the (U 1-x Zr x )O 2 solid solution. Novel insight to nuclear accident fuel chemistry was obtained by establishing the oxidation state and local coordination of uranium not only in these crystalline phases, but uniquely in the amorphous fraction of the material, which varied depending on the history of the nuclear lava as it flowed through the reactor. This study demonstrates that micro-focus X-ray analysis of very small fractions of material can yield rich chemical information, which can be applied to nuclear-melt down materials to aid decommissioning and nuclear fuel management at nuclear accident sites.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Long-Term Static and Dynamic Corrosion Stability of Nonwetting Surfaces

Superhydrophobic surfaces (SHSs) and lubricant-infused surfaces (LISs) are two classes of nonwetting surfaces that have drawn attention due to their advanced functional properties including corrosion inhibition. Yet there is a conspicuous lack of corrosion study of SHSs and LISs with respect to their fabrication and material parameters, especially at high temperatures and under dynamic flow conditions over long durations, which is sought to be addressed in this article. Considering copper SHSs and LISs, a full factorial combinatorial study of two facile texturing processes, electrodeposition and etching, two different functionalization agents, stearic acid and mercaptan, and two types of infused lubricants, Krytox 104 and DOWSIL 510, is presented, encompassing over 650 measurements on 90 tested surfaces. All fabricated surfaces demonstrated water repellency with a contact angle above 150° and a sliding angle below 7°. For the first time, the study examines high-temperature corrosion stability and long-term corrosion durability of the nonwetting surfaces in both static fluid and dynamic turbulent flow conditions over a period of 30 days. Here, LISs and SHSs are shown to provide excellent corrosion inhibition over all tested corrosion conditions, with negligible presence of corrosion species on the surfaces and no deterioration of the texturing. The surfaces are also shown to rejuvenate easily to the initial wettability and corrosion resistance values. This study provides valuable insights into the selection of materials and processing parameters for the fabrication of nonwetting surfaces for the application of interest.

Copper↗
DOE OSTI2022

Three-dimensional simulations of reshocked inclined Richtmyer-Meshkov instability: Effects of initial perturbations

The effect of initial perturbations on the evolution of the inclined Richtmyer-Meshkov turbulent mixing layer before and after reshock initiated by a shock wave with Mach number 1.55 is investigated through three-dimensional (3D) simulations using the flash code. The 3D simulations aim to reproduce both predominantly single-mode and multimode interfaces between light and heavy gases (N 2 -CO 2 , Atwood number, A≈0.22; amplitude to wavelength ratio of 0.088) which were created in an inclined shock tube facility to analyze the effects of initial conditions on mixing development in the entire flow field. The two-dimensional center slices of 3D simulations are compared with the experimental results to validate the computational code. Mixing width, mixed mass, mixed-mass thickness, and circulation in addition to concentration fields are shown to be in good agreement with the experimental data. The three-dimensional density and vorticity fields are first presented to qualitatively describe the flow behavior before and after reshock. Several measured density/velocity-related quantities indicate that the growth of the mixing material is strongly dependent on initial conditions. Before reshock and at early times after reshock, flow is clearly maintaining the memory of initial perturbations. However, at late time after reshock, although the large wavelength feature still dominates the flow motion, and the morphology of the two different interfaces indicates several differences, by breakdown of large-scale coherent structures to much finer scales, the memory of small scales of the multimode initial perturbation is not as clear as pre-reshock. Regarding three-dimensionality of the flow, before reshock in the multimode case, the baroclinic vorticity production, circulation, turbulent kinetic energy, and turbulent mass flux suggest that the small-scale roll-up features along the large inclined wavelength quickly evolves in all three dimensions. The coherent vortex tubes break down to smaller wormlike vortex structures, and turbulent fluctuations in the out-of-plane dimension are comparable to the spanwise direction. After reshock, this three-dimensionality of mixing growth was observed in the flow for both initial conditions. The results of this work represent a significant extension of previous computational studies performed on this specific topic. A different code with a different numerical method is validated through comparison with the experimental data. The initial perturbations are directly measured from the experimental results. Moreover, the entire three-dimensional experimental shock tube domain is simulated, and more quantities are investigated to understand the mixing mechanism and instability evolution in all three dimensions.

42 ENGINEERING↗
DOE OSTI2021

Bipolar Redox‐Active Molecules in Non‐Aqueous Organic Redox Flow Batteries: Status and Challenges

Abstract In this Review, recent advances in the development of organic bipolar redox‐active molecules (BRMs) for redox‐flow batteries (RFBs) are discussed, with special emphasis on their utilization in non‐aqueous systems. BRMs are single molecules that can be used as both anolyte and catholyte. Their unique redox chemistry enables identical components to be present in RFBs, which has distinct advantages in storage, mitigating crossover and compound degradation. Recent scientific innovations have uncovered three main strategies in preparing these bipolar species: developing stable radicals that are capable of both positive and negative redox reactions, covalently bridging electron donor‐acceptor motifs on one single molecule, and forming biredox eutectic mixtures through physically mixing active components. These approaches not only enabled symmetric flow battery design, but also resulted in electroactive materials with improved properties such as solubility, stability, and cell voltage. Nevertheless, much is still to be done. Importantly, developing BRMs that are competitive with vanadium RFBs in all performance indicators (e. g. solubility >1.0 M, voltage output >2.0 V, and cycling longevity >10 000 cycles) remains a challenge. Mechanistic studies including molecular dynamics, plausible degradation processes, and electrode/solution interface are necessary to peer into key parameters that dominate their battery performance. Accordingly, we review the current status and suggest future opportunities in these areas.

Li, Min↗
DOE OSTI2021

Investigation of NO adsorption and desorption phenomena on a Pd/ZSM-5 passive NO x adsorber

Pd-based zeolite materials have gained significant attention as passive NO x adsorbers (PNAs) for diesel-engine cold-start NO x mitigation due to their ability to store NO x at low temperatures. Pd/ZSM-5 is a promising PNA candidate, however, the NO adsorption mechanism over this material is not well understood. This study combines flow reactor experiments and surface spectroscopy to investigate NO adsorption under a variety of conditions. Furthermore, the state of hydration of the Pd cations played an important role in determining the impact of H 2 O and CO concentration on the PNA performance. Below 150 °C, the inhibition effect of H 2 O on NO adsorption was mitigated by CO. Due to dehydration, neither H 2 O nor CO had an impact on NO uptake at 150 °C, where maximum NO storage capacity of the PNA was also observed. The observed gas composition and temperature effects on NO adsorption and formation of surface intermediates ultimately inform a proposed mechanism.

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

Continuous partial oxidation of methane to methanol over Cu-SSZ-39 catalysts

Here, the direct conversion of methane to methanol using molecular oxygen as the oxidant is a grand challenge in the chemical sciences. Here we describe our efforts in using copper-exchanged SSZ-39 for this chemistry and show it is a promising material for this reaction. Testing in a continuous flow reactor at 225 °C, Cu-SSZ-39 showed superior activity for methane partial oxidation compared to Cu-SSZ-13 (site time yields of 26.9 ± 0.8 mol CH3OH ·mol Cu -1 ·h -1 *10 -3 versus 13.2 mol CH3OH ·mol Cu -1 ·h -1 *10 -3 respectively). A clear maximum in methanol productivity, both in terms of a mass catalyst basis and copper atom basis is observed for Cu-SSZ-39 at a Cu/Al ~ 0.2. Running this reaction in the absence of oxygen over samples with a Cu/Al > 0.1 the reactivity is markedly lower than that in the presence of oxygen unlike what is observed in SSZ-13.

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

Evaluating aqueous flow battery electrolytes: a coordinated approach

Here, we outline some basic pitfalls in the electrochemical investigation of aqueous metal complexes and advocate for the use of bulk electrolysis in redox flow cells for electrolyte analysis. We demonstrate the methods of operation and performance of a lab scale redox flow battery (RFB), which is assembled from unmodified, commercially available material and cycled with a vanadium electrolyte in order to provide a comparative baseline of expected performance. Common misconceptions about the thermodynamic window for water splitting are addressed and further express the need to develop next-generation aqueous redox flow battery electrolytes. Although non-aqueous electrolytes are a popular approach, they suffer from distinct challenges that limit energy and power density in comparison with aqueous electrolytes. Expanding the scope of aqueous electrolytes to include metal–chelate complexes allows electrolytes to be as tailorable as organic species, while maintaining robust metal-based redox processes. A flow battery assembly and operation guide is provided to help facilitate the use of flow battery testing in the evaluation of next-generation electrolytes.

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

Universal behavior in fragmenting brittle, isotropic solids across material properties

A bonded particle model is used to explore how variations in the material properties of brittle, isotropic solids affect critical behavior in fragmentation. To control material properties, a model is proposed which includes breakable two- and three-body particle interactions to calibrate elastic moduli and mode I and mode II fracture toughnesses. In the quasistatic limit, fragmentation leads to a power-law distribution of grain sizes which is truncated at a maximum grain mass that grows as a nontrivial power of system size. In the high-rate limit, truncation occurs at a mass that decreases as a power of increasing rate. A scaling description is used to characterize this behavior by collapsing the mean-square grain mass across rates and system sizes. Consistent scaling persists across all material properties studied, although there are differences in the evolution of grain size distributions with strain as the initial number of grains at fracture and their subsequent rate of production depend on Poisson's ratio. Importantly, this evolving granular structure is found to induce a unique rheology where the ratio of the shear stress to pressure, an internal friction coefficient, decays approximately as the logarithm of increasing strain rate. The stress ratio also decreases at all rates with increasing strain as fragmentation progresses and depends on elastic properties of the solid.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Fluctuations and power-law scaling of dry, frictionless granular rheology near the hard-particle limit

Here the flow of frictionless granular particles is studied with stress-controlled discrete element modeling simulations for systems varying in size from 300 to 100,000 particles. The volume fraction and shear-stress ratio μ are relatively insensitive to system size for a wide range of inertial numbers I. Second-order effects in strain rate, such as normal stress differences, require large system sizes to accurately extract meaningful results, notably a nonmonotonic dependence in the first normal stress difference with strain rate. The rheological response represented by the μ(I) scalar model works well at describing the lower-order aspects of the rheology, except near the quasistatic limit of these stress-controlled flows. The pressure is varied over five decades, and a pressure dependence of the coordination number is observed, which is not captured by the inertial number. Large fluctuations observed for small systems N≤1000 near the quasistatic limit can lead to the arrest of flow resulting in challenges to fitting the data to rheological relationships. The inertial number is also insufficient for capturing the pressure-dependent behavior of property fluctuations. Fluctuations in the flow and microstructural properties are measured in both the quasistatic and inertial regimes, including shear stress, pressure, strain rate, normal stress differences, volume fraction, coordination number, and contact fabric anisotropy. The fluctuations in flow properties scale self-similarly with pressure and system size. A transition in the scaling of fluctuations of stress properties and contact fabric anisotropy are measured and proposed as a quantitative identification of the transition from inertial to quasistatic flow.

36 MATERIALS SCIENCE↗