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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Structure and Dynamics of Aqueous Electrolytes Confined in 2D-TiO 2 /Ti 3 C 2 T 2 MXene Heterostructures

The synthesis of heterostructures of different two-dimensional (2D) materials offers an approach to combine advantages of different materials constituting the heterostructure and ultimately enhance their performance for applications such as electrochemical energy storage, achieving high energy, and high-power densities. Understanding the behavior of ions and solvents in confinement between these dissimilar layers is critical to understand their performance and control. Considering aqueous electrolytes, we explore the heterostructure of 2D lepidocrocite-type TiO 2 (2D-TiO 2 ) and hydroxylated or O-terminated Ti 3 C 2 MXene using ReaxFF molecular dynamics simulations and elastic/quasielastic neutron scattering techniques. Simulating a bilayer water intercalation, we find that the extent of interlayer hydration is impacted most by the surface terminations on the MXene and is marginally affected by 2D-TiO 2 . However, the introduction of 2D-TiO 2 decreases the water self-diffusion due to the notch sites (i.e., surface oxygen ridges) entrapping water molecules. Intercalating alkali cations into the heterostructures, we find that Li + is predominantly adsorbed at the 2D-TiO 2 surface instead of the MXenes with the preferential occupation of the notch sites. In contrast, Na+ forms a planar solvation with water, while K + is adsorbed both at the O-terminated MXene and 2D-TiO 2 . This behavior is altered when OH-terminated MXene is involved—the repulsion from the protons on the MXene surface forces the K + ions to be adsorbed exclusively to 2D-TiO 2 , while Na + retains some of its solvation in the water layer due to its smaller size. In OH-terminated MXenes, we see a consistent transfer of protons from the MXene surface toward 2D-TiO 2 , implying a greater capacity to store protons in the heterostructures. Of the three cations simulated, Na + hinders the proton migration the least and Li + the most because of its position near the 2D-TiO 2 surface. Furthermore, 2D-TiO 2 /MXene heterostructures are likely to exhibit a higher energy density but lower power density, especially with Na + intercalation.

25 ENERGY STORAGE↗
DOE OSTI2025

A Geometric Volume of Fluid-Based Multiphase Flow Solver Extension to the Reacting Flow Solver, PeleLM

A new algorithm is presented to simulate multiphase flows with surface tension in a pathway for spray combustion simulation. The algorithm combines capabilities from two open-source packages, including the interface reconstruction library (IRL), a library of computational geometry routines to enable the volume of fluid (VOF) method, and PeleLM, a solver for the reacting Navier-Stokes equations. Additionally, surface tension is implemented using the continuum surface force (CSF) model with an improved height function technique in the volume fraction field. Spurious errors in volume fraction arising from our combined strategy are corrected through a topology-based method that improves both numerical stability and accuracy. Multiple validation simulations are conducted, including (i) translations and rotations of Zalesak's disk, (ii) a stationary circular droplet with surface tension, (iii) an oscillating elliptical droplet, and (iv) three-dimensional deformation of a spherical droplet. Results indicate that the combined scheme retains the favorable properties of each of the component algorithms.

42 ENGINEERING↗
DOE OSTI2020

Theoretical Understanding of the Linear Relationship between Convective Updrafts and Cloud-Base Height for Shallow Cumulus Clouds. Part II: Continental Conditions

This is the Part II of a two-part study that seeks a theoretical understanding of an empirical relationship for shallow cumulus clouds: subcloud updraft velocity covaries linearly with the cloud-base height. This work focuses on continental cumulus clouds that are more strongly forced by surface fluxes and more deviated from equilibrium than those over oceans (Part I). We use a simple analytical model for shallow cumulus that is well tested against a high-resolution (25 m in the horizontal) large-eddy simulation model. Consistent with a conventional idea, we find that surface Bowen ratio is the key variable that regulates the covariability of both parameters: under the same solar insolation, a drier surface allows for stronger buoyancy flux, triggering stronger convection that deepens the subcloud layer. We find that the slope of the Bowen-ratio-regulated relationship between the two parameters (defined as λ) is dependent on both the local time and the stability of the lower free atmosphere. The value of λ decreases with time exponentially from sunrise to early afternoon and linearly from early afternoon to sunset. The value of λ is larger in a more stable atmosphere. In addition, continental λ in the early afternoon more than doubles the oceanic λ. Validation of the theoretical results against ground observations over the Southern Great Plains shows a reasonable agreement. Physical mechanisms underlying the findings are explained from the perspective of different time scales at which updrafts and cloud-base height respond to a surface flux forcing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A two-fluid single-column model of turbulent shallow convection. Part II: Single-column model formulation and numerics

The two-fluid single-column model of Thuburn et al. (Quart. J. R. Meteorol. Soc., 2019, 145, 1535–1550) is extended to include moisture and horizontal wind shear. Turbulent kinetic energy is introduced as a prognostic variable, dependence on a diagnosed boundary-layer height is removed, and subfilter fluxes are approximated using a two-fluid version of a Mellor–Yamada scheme. Three mechanisms for entrainment and detrainment processes are introduced, which represent entrainment of unstable air at the surface, forced detrainment of air at the top of the boundary/cloud layers, and turbulent mixing that relaxes the convective fluid to a reference profile. A semi-implicit Eulerian discretization replaces the semi-implicit semi-Lagrangian implementation of Thuburn et al. (Quart. J. R. Meteorol. Soc., 2019, 145, 1535–1550) to improve numerical stability and conservation. The equations for the implicit time step are solved using a quasi-Newton method, which is shown to perform well in numerical tests for conservation and convergence. The two-fluid single-column model presented in this article will be applied to simulations of shallow cumulus convection in Part III.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A consistent and conservative Phase-Field method for multiphase incompressible flows

In the present study, a consistent and conservative Phase-Field method, including both the model and scheme, is developed for multiphase flows with an arbitrary number of immiscible and incompressible fluid phases. The consistency of mass conservation and the consistency of mass and momentum transport are implemented to address the issue of physically coupling the Phase-Field equation, which locates different phases, to the hydrodynamics. These two consistency conditions, as illustrated, provide the “optimal” coupling because (i) the new momentum equation resulting from them is Galilean invariant and implies the kinetic energy conservation, regardless of the details of the Phase-Field equation, and (ii) failures of satisfying the second law of thermodynamics or the consistency of reduction of the multiphase flow model only result from the same failures of the Phase-Field equation but are not due to the new momentum equation. Physical interpretation of the consistency conditions and their formulations are first provided, and general formulations that are obtained from the consistency conditions and independent of the interpretation of the velocity are summarized. Then, the present consistent and conservative multiphase flow model is completed by selecting a reduction consistent Phase-Field equation. Several novel techniques are developed to inherit the physical properties of the multiphase flows after discretization, including the gradient-based phase selection procedure, the momentum conservative method for the surface force, and the general theorems to preserve the consistency conditions on the discrete level. Equipped with those novel techniques, a consistent and conservative scheme for the present multiphase flow model is developed and analyzed. The scheme satisfies the consistency conditions, conserves the mass and momentum, and assures the summation of the volume fractions to be unity, on the fully discrete level and for an arbitrary number of phases. All those properties are numerically validated. Finally, numerical applications demonstrate that the present model and scheme are robust and effective in studying complicated multiphase dynamics, especially for those with large-density ratios.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Radiative heat transfer in FLiBe molten salt participating medium in a vertical heated tube under forced and mixed convection laminar flows

The contribution of radiative heat transfer (RHT) to convective heat transfer in a heated vertical pipe with laminar flow and constant wall temperature, for FLiBe molten salt, is investigated computationally. The combined effects of conduction in the fluid, forced convection, buoyancy, temperature-dependent physical properties, and thermal radiation are investigated. The P1 approximation is employed in the discretization of the Radiative Transfer Equation (RTE). The COMSOL Multiphysics software is used to generate the numerical solutions. The theoretical analysis developed here demonstrates that only for intermediate values of the optical thickness, i.e. τ D ~ O 1 , the participating media effects are expected to be important. This analysis is confirmed computationally and a value of τ D ≈ 4 is shown to lead to the highest increase in overall heat transfer behavior. Under forced convection, the Nusselt ratio N u total / N u no - rad reaches a peak value of 1.76 at τ D = 4 and z/D = 200 , and is less than 1.1 for τ D < 0 . 1 and τ D > 60 . Under aiding-flow mixed convection, N u total / N u no - rad reaches a peak of 1.34 at τ D = 4 . 2 and is less than 1.1 for τ D < 0 . 4 and τ D > 36 . Under opposing-flow mixed convection, Nu total / Nu no - rad reaches a peak of 1.81 at τ D = 4 . 2 and is less than 1.1 for τ D < 0 . 2 and τ D > 50 . RHT effects on the overall heat transfer are most pronounced in opposing mixed convection, where N u total / N u no - rad is 2.26 observed at z/D = 50 . The sensitivity to wall emissivity is evaluated; in forced convection, the peak N u total / N u no - rad is 1.66 at ε = 0 (reflective wall) and 2.04 at ε = 1 (absorptive wall). Finally, the sensitivity to pipe diameter is also discussed. Overall, for a vertical heated tube, radiative heat transfer effects lead to enhancement of heat transfer by as high as a factor of two, and they depend on the optical thickness of the flow, mixed convection environment ( Gr / R e 2 and direction of flow relative to the gravitational force), surface emissivity, and entrance effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Interfacial Adhesion Mechanism of Anionic Polyelectrolyte Brushes Induced by Oppositely Charged Macromolecular Counterions

Abstract Polyelectrolyte brushes are widely used as model systems for investigating electrostatic interactions at soft interfaces and to achieve exceptional lubrication properties. Previous studies have primarily focused on their behavior in the presence of multivalent counterions, which induce brush collapse, ionic crosslinking, and pronounced changes in interfacial structures. However, interactions between polyelectrolyte brushes and oppositely charged macromolecular counterions, such as polycations, remain poorly understood. Here, we prepare well-defined polystyrene sulfonate (PSS) brushes fabricated via surface-initiated grafting and employ surface forces apparatus measurements to investigate their interactions with oppositely charged polycations. In contrast to multivalent ions, polycations do not induce noticeable brush collapse, but instead generate significant adhesion between symmetric PSS brush layers. This adhesion increases with both contact time and applied load, eventually reaching a steady plateau, indicating that the interaction is governed not simply by electrostatic screening but by the gradual formation of polycation-mediated bridging under confinement. Furthermore, the introduction of monovalent Na+ ions disrupts the adhesive interaction even at very low concentrations, suggesting that the bridging function of the adsorbed polycation is highly sensitive to competitive ionic screening. In comparison, measurements with trivalent counterions reveal the expected brush collapse behavior but minimal dependence of adhesion on contact time, highlighting a clear mechanistic distinction from the polymeric counterion case. Collectively, these results demonstrate that molecular size, configurational restriction, and confinement-induced rearrangement, rather than charge valency alone, govern the interaction behavior of macromolecular counterions at brush interfaces. This work provides new insight into the molecular origins of adhesion and the regulation of interfacial interactions in charged polymer brush systems.

Park, Jinwoo [Argonne National Laboratory , , , ,;↗
DOE OSTI2020

Relationships Between Precipitation Properties and Large-Scale Conditions During Subsidence at the Eastern North Atlantic Observatory

Three years of reanalysis and ground-based observations collected at the Eastern North Atlantic (ENA) observatory are analyzed to document the properties of rain and boundary layer clouds, and their relationship with the large-scale environment during general subsidence conditions and following cold front passages. Clouds in the wake of cold fronts exhibit on average a 10% higher propensity to precipitate and higher rain-to-cloud fraction than cloud found in general subsidence conditions. Similarities in the seasonal cycle of rain and of large-scale properties suggest that the large-scale conditions created by the cold front passage are responsible for the unique properties of the rain forming in its wake. The identification of monotonic relationships between rain-to-cloud fraction and rain rate with surface forcing and boundary layer stability parameters as well as between virga base height with stability and humidity measures further supports that large-scale conditions impact precipitation variability. Likewise, these relationships between the large-scale and rain properties are less clear than those established between cloud and rain properties suggesting that cloud macrophysics have a more direct impact on the properties of rain than the large-scale environment. The applicability of previously documented relationships between rain properties and cloud thickness is tested and the relationships adjusted to accommodate the complex shallow clouds and melting precipitation observed to occur in the ENA region. Furthermore, establishing these relationships opens up opportunities for parametrization development and suggest that a realistic representation of precipitation properties in models relies on the accurate representation of both clouds and the large-scale environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Polymer-based microfluidic device for on-chip counter-diffusive crystallization and in situ X-ray crystallography at room temperature

Proteins are long chains of amino acid residues that perform a myriad of functions in living organisms, including enzymatic reactions, signalling, and maintaining structural integrity. Protein function is determined directly by the protein structure. X-ray crystallography is the primary technique for determining the 3D structure of proteins, and facilitates understanding the effects of protein structure on function. The first step towards structure determination is crystallizing the protein of interest. We have developed a centrifugally-actuated microfluidic device that incorporates the fluid handling and metering necessary for protein crystallization. Liquid handling takes advantage of surface forces to control fluid flow and enable metering, without the need for any fluidic or pump connections. Our approach requires only the simple steps of pipetting the crystallization reagents into the device followed by either spinning or shaking to set up counter-diffusive protein crystallization trials. The use of thin, UV-curable polymers with a high level of X-ray transparency allows for in situ X-ray crystallography, eliminating the manual handling of fragile protein crystals and streamlining the process of protein structure analysis. We demonstrate the utility of our device using hen egg white lysozyme as a model system, followed by the crystallization and in situ, room temperature structural analysis of the hub domain of calcium–calmodulin dependent kinase II (CaMKIIβ).

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

The U.S. DOE ARM User Facility Establishes a New Site for Studies of Land–Aerosol–Cloud Interactions in the Southeastern United States

The U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility has established a new site in the Bankhead National Forest (BNF) in northern Alabama that will gather data on how clouds, the land surface, and aerosols interact at a hierarchy of scales important to understanding and simulating the Earth system. Starting its operations in October 2024, the BNF site provides a multi-year opportunity for scientists to unravel complex land-atmosphere interactions. A suite of ground-based sensors, elevated tower-based instrumentation, and aerial facilities will enable scientists to investigate those interactions from within the canopy to the clouds. The Southeastern United States was recommended by the DOE ARM and its collaborators in the broader community as an important region to address their common scientific questions given the region’s abundant surface-forced convective clouds and mesoscale convective systems that pose ongoing challenges in Earth system models. The region is also home to significant terrain complexity and land-use heterogeneity that will unleash new understanding of anthropogenic and biogenic aerosol processes, boundary-layer aerosol-cloud interactions, and the interactions between the terrestrial ecosystem and coupled aerosol-cloud-radiation processes.

Aerosols↗
DOE OSTI2025

Spatial and Temporal Variability of Vertical Velocity under Shallow Cumulus

Vertical velocity distribution below cloud is one of the key determinants of cloud life cycle, but observations of this variable are extremely sparse in space. Doppler lidar retrievals and large-eddy simulations at the U.S. Department of Energy’s Atmospheric Radiation Measurement User Facility Southern Great Plains site are used to determine whether vertical velocity statistics from temporally dense profiles at a single location can be substituted for spatial vertical velocity statistics. We show that even a small number (five) of widely distributed [ O (1°) latitude/longitude spacing] lidars is sufficient sampling to reconstruct domainwide spatial vertical velocity variance, but not higher moments of the vertical velocity distribution. Spatial and temporal vertical velocity variances in the Doppler lidar observations are nearly interchangeable as long as the spatial variance is temporally averaged and the temporal variance is averaged across lidars. This is true even though the dominant spatial scales of vertical velocity variability are ≲ 3 km, more than an order of magnitude smaller than the spacing between the lidars. Further, in the limit where the temporal variance does not vary across a spatial domain (e.g., if the meteorological and surface forcing of the atmospheric turbulence is homogeneous across the domain) and the domain-mean vertical velocity is zero, the commonly available retrieval of temporal vertical velocity variance at one site is equivalent to the spatial variance over the domain. We use an updraft parcel model to show that substituting temporal for spatial vertical velocity statistics will have a relatively minor effect on cloud droplet number concentrations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Percheron Power Archimedes Screw Turbine Analysis (Abstract)

The development of the Percheron Power (Percheron) composite Archimedes screw turbine (AST) is based upon employing newly developed theoretical mathematical models for optimizing the water volume carried through the AST for a given diameter, combined with minimizing efficiency losses due to bypass flow and friction. The key feasibility issues associated with producing the composite blades will be to understand the strength, fatigue, and wear performance of the AST blades and associated components, and how these factors change along the length of the turbine. To get to this understanding of material property requirements, Percheron needs free-surface computational fluid dynamics (CFD) models of the AST designs and to perform interactive modeling between the turbine blade optimization and component design based on finite element method stress analysis (FEA). The workscope and analyses requested by Percheron in the Small Business Voucher (SBV) program are well aligned with PNNL capability and recent work experience in performing CFD and FEA analysis for hydropower and marine energy turbines. The CFD analysis will provide estimates of power, efficiency, and surface forces on the blades. The forces on the blade will be transferred to the FEA analysis that will be used to evaluate the material stresses. The CFD and FEA analyses will be repeated for different AST designs provided to PNNL by Percheron. The work conducted in this SBV project will complement the existing Percheron FOA project by providing better defined parameters for design and material selection for the turbine unit prior to manufacture of initial test units.

42 ENGINEERING↗
DOE OSTI2023

A comparison of mechanical properties from natural and process-induced interfaces in filament extrusion AM of polymer blends

Polymer blends are commonly tuned for specific applications to achieve desired properties otherwise inaccessible or prohibitively expensive to obtain via homopolymers. The interfacial characteristics of the polymer A-polymer B interface and resultant domain sizes govern key performance properties. Micro- and meso-scale morphology forms through the interplay of surface forces between the polymers and between each polymer and the surrounding atmosphere. Analogously, the layer-layer and road-road interfaces of material extrusion (MEX) additive manufacturing (AM) govern key performance properties of printed parts. This work explores the effect of layer height on the thermomechanical performance of polystyrene (PS)-polycarbonate (PC) blends. Filament is prepared from a 50/50 weight ratio of the two polymers and compared against dual-nozzle printing where every layer alternates between PS or PC homopolymer forming a part with an overall 50/50 polymer ratio. Typical indicators of polymer blend compatibility are also studied.

Chatham, Camden A.↗
DOE OSTI2021

Imaging of surface acoustic waves on GaAs using 2D confocal Raman microscopy and atomic force microscopy

Surface acoustic wave devices have been fabricated on a GaAs (100) substrate to demonstrate the capability of 2D Raman microscopy as an imaging technique for acoustic waves on the surface of a piezoelectric substrate. Surface acoustic waves are generated using a two-port interdigitated transducer platform, which is modified to produce surface standing waves. We have derived an analytical model to relate Raman peak broadening to the near-surface strain field of the GaAs surface produced by the surface acoustic waves. Additionally, atomic force microscopy is used to confirm the presence of a standing acoustic wave, resolving a total vertical displacement of 3 nm at the antinode of the standing wave. Stress calculations are performed for both imaging techniques and are in good agreement, demonstrating the potential of this Raman analysis.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Understanding the Selective Deposition of Li Metal on Nonuniform Electrode Surfaces Using Atomic Force Microscopy

The use of lithium metal in secondary batteries has been impeded by its tendency to form dendrites: branching conductive structures of metal that can lead to capacity loss and, ultimately, internal shorts in the battery. Patterned electrodes, in addition to artificially increasing the current density of cells by increasing the surface area available for reaction, also generate a nonuniform electric field in the vicinity of the electrode surface. This nonuniform electric field, though rapidly screened by the electrolyte, can promote inhomogeneous deposition and Solid Electrolyte Interphase formation. As the consequence of these effects is not theoretically apparent since Solid Electrolyte Interphase volume and conductivity changes can, in principle, offset variations in local current density, we have performed experiments to examine the deposition of Li on nonuniform electrode surfaces using Atomic Force Microscopy. In this work, we measure the local variations in topography, SEI thickness, and composition, and discuss their implications for the formation of dendrites in Li metal.

25 ENERGY STORAGE↗
DOE OSTI2025

Stemflow Hydrodynamics

Stemflow hydrodynamics is the study of water movement along the exterior surface area of plants. Its primary goal is to describe water velocity and water depth along the stem surface area. Its significance in enriching the rhizosphere with water and nutrients is not in dispute. Yet, the hydrodynamics of stemflow have been entirely overlooked. This review seeks to fill this knowledge gap by drawing from thin film theories to seek outcomes at the tree scale. The depth‐averaged conservation equations of water and solute mass are derived at a point. These equations are then supplemented with the conservation of momentum that is required to describe water velocities or relations between water velocities and water depth. Relevant forces pertinent to momentum conservation are covered and include body forces (gravitational effects), surface forces (wall friction), line forces (surface tension), and inertial effects. The inclusion of surface tension opens new vistas into the richness and complexity of stemflow hydrodynamics. Flow instabilities such as fingering, pinching of water columns into droplets, accumulation of water within fissures due to surface tension and their sudden release are prime examples that link observed spatial patterns of stemflow fronts and morphological characteristics of the bark. Aggregating these effects at the tree‐ and storm‐ scales are featured using published experiments. The review discusses outstanding challenges pertaining to stemflow hydrodynamics, the use of dynamic similarity and 3D printing to enable the interplay between field studies and controlled laboratory experiments.

54 ENVIRONMENTAL SCIENCES↗