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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Heterogeneous oxidation of amorphous organic aerosol surrogates by O 3 , NO 3 , and OH at typical tropospheric temperatures

Typical tropospheric temperatures render possible phase states of amorphous organic aerosol (OA) particles of solid, semisolid, and liquid. This will affect the multiphase oxidation kinetics involving the organic condensed-phase and gaseous oxidants and radicals. To quantify this effect, we determined the reactive uptake coefficients (γ) of O 3 , NO 3 , and OH by substrate films composed of single and binary OA surrogate species under dry conditions for temperatures from 213 to 313 K. A temperature-controlled coated-wall flow reactor coupled to a chemical ionization mass spectrometer was applied to determine γ with consideration of gas diffusion transport limitation and gas flow entrance effects, which can impact heterogeneous reaction kinetics. The phase state of the organic substrates was probed via the poke-flow technique, allowing the estimation of the substrates' glass transition temperatures. γ values for O 3 and OH uptake to a canola oil substrate, NO 3 uptake to a levoglucosan and a levoglucosan / xylitol substrate, and OH uptake to a glucose and glucose / 1,2,6-hexanetriol substrate have been determined as a function of temperature. We observed the greatest changes in γ with temperature for substrates that experienced the largest changes in viscosity as a result of a solid-to-liquid phase transition. Organic substrates that maintain a semisolid or solid phase state and as such a relatively higher viscosity do not display large variations in heterogeneous reactivity. From 213 to 293 K, γ values of O 3 with canola oil, of NO 3 with a levoglucosan / xylitol mixture, and of OH with a glucose / 1,2,6-hexanetriol mixture and canola oil, increase by about a factor of 34, 3, 2, and 5, respectively, due to a solid-to-liquid phase transition of the substrate. These results demonstrate that the surface and bulk lifetime of the OA surrogate species can significantly increase due to the slowed heterogeneous kinetics when OA species are solid or highly viscous in the middle and upper troposphere. This experimental study will further our understanding of the chemical evolution of OA particles with subsequent important consequences for source apportionment, air quality, and climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Electrons and Their Multiple Kinetic Fates in an Ionic Liquid

Ionic liquids (ILs) for electrochemical, nuclear, and solar energy applications operate under harsh conditions, where electrons and transient radical species can form. This communication discusses why anions such as bis(trifluoromethylsulfonyl)imide (Tf 2 N − ) are reduced at the electron-rich electrode whereas in laser photoionization or pulse radiolysis studies, where electrons are ejected from species in the bulk, we often detect long-lived electrons in cavities that interact with IL cations instead. This work argues that bulk excess electrons generated photolytically or radiolytically follow kinetically favored pathways. As such, cavity electrons may not be the most energetically favorable states, but when they form, and they do form, they are kinetically stable. Reduction reactions of anions or electron localization in cavities and subsequent reactions are all expected outcomes. Here we focus on a pyrrolidinium-based IL of the dicyanamide (N(CN) 2 − ) anion because of its large electrochemical window and very low viscosity, which are ideal for energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Protein Coatings Dictate the Dispersibility and Stability of Hydrophobic Zeolitic-Imidazolate Frameworks in Water

Metal–organic frameworks are promising materials for many biomedical technologies due to their ability to store and release large quantities of guest molecules in a predictable and tunable fashion. In biological fluids, proteins readily adsorb to the external surfaces of metal–organic framework particles through a combination of hydrophobic and electrostatic interactions. However, much remains to be understood about the nature of these protein coatings and how they influence the bulk properties of aqueous dispersions of metal–organic frameworks. Here, in this work, we show that a variety of proteins can be used to manipulate the properties of aqueous dispersions of zeolitic-imidazolate framework (ZIF) particles. Specifically, noncovalently associated protein coatings promote the formation of dispersions of hydrophobic ZIFs in water with high colloidal and hydrolytic stability, as long as the density of adsorbed proteins exceeds a critical, protein-dependent threshold. Further, these dispersions feature low viscosity and complete retention of gas carrying capacity. The wide range of properties accessible with protein coatings provides a highly modular approach to design hydrophobic metal–organic frameworks with properties tailored for specific biological applications.

adsorption↗
DOE OSTI2025

Ambient Rare Earth Metal Electrodeposition in Nitrogen-Coordinated Silylamide Electrolyte

The transition to a sustainable, low-carbon economy demands energy-efficient and environmentally benign methods for rare earth metal (REM) production. Furthermore, while high-temperature molten salt electrolysis remains energy-intensive, corrosive, and environmentally unfriendly, emerging room-temperature processes based on conventional ionic liquids are also hindered by high viscosity and chemical instability. In this study, a nitrogen-coordinated, water-, oxygen-, and fluorine-free silylamide-based electrolyte is presented as a promising system for room-temperature REM electrodeposition. Derived from commercially available lithium silylamide precursors, the system enables facile synthesis, broad electrochemical stability, and tunable metal–ligand interactions. Electrochemical analysis reveals high voltammetric stripping reversibility, stable cathodic and anodic potentials, and selective neodymium (Nd) deposition at appreciable current densities (>1 mA/cm 2 ), with minimal parasitic reactions. Bulk experiments produced high-purity Nd with reproducible performance across multiple batches. Scaled deposition yielded over 1 g of Nd with near-theoretical mass efficiency (0.40 mg/C) and >90% purity. Using sacrificial dysprosium (Dy) and Nd metal anodes, the system maintained constant Nd loading during extended deposition and enabled cathodic codeposition of stripped anode material, demonstrating the electrolyte’s dual functionality for REM electrorefining. Collectively, this silylamide platform offers a compelling combination of electrochemical robustness, chemical resilience, and process scalability for sustainable ambient REM recovery.

36 - MATERIALS SCIENCE↗
DOE OSTI2022

Ratios of collective flow observables in high-energy isobar collisions are insensitive to final-state interactions

The ratios of bulk observables, such as harmonic flow v 2 and v 3 , between high-energy 96 Ru + 96 Ru and 96 Zr + 96 Zr collisions were recently argued to be a clean probe of the nuclear structure differences between 96 Ru and 96 Zr . Using a transport model simulation of isobar collisions, we quantify this claim from the dependence of the ratios v 2,Ru /v 2, Zr and v 3,Ru /v 3,Zr on various final-state effects, such as the shear viscosity, hadronization, and hadronic cascade. Although the v 2 and v 3 change by more than 50% when varying the final-state effects, the ratios are unchanged. In addition, these ratios are independent of the transverse momentum p T and hadron species, despite of up to a factor of 2 change in v n . Further, the ratio of mean transverse momentum $\langle$p T $\rangle$ is found to be controlled by the nuclear skin and nuclear radius but is only slightly impacted by the final-state effects. Therefore, these isobar ratios serve as a clean probe of the initial condition of the quark-gluon plasma, which, in turn, is controlled by the collective structure of the colliding nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

CO 2 Capture with Capsules of Ionic Liquid/Amines

Carbon capture remains an urgent issue that has gained a great deal of attention over the past few decades. Aqueous amines have excellent selectivity, but present corrosion and volatility issues, whereas ionic liquids (ILs) have negligible volatility and tunable physical properties, but high viscosities. One approach to improve the practical performance of these liquids is encapsulating them in a CO 2 permeable polymer shell to enhance the accessibility of the liquid and the CO 2 absorption rate. In this work, we report the encapsulation of a mixture of amine and IL (i.e., monoethanolamine (MEA) and 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF 4 ])) and demonstrate enhanced carbon capture performance. A soft-template approach and interfacial polymerization are used to give capsules with liquid core (64 wt %) and polyurea shell. Compared to the bulk liquid, the encapsulated liquid shows improved thermal stability over cycles of absorption at 25 °C, and desorption at 75 °C. The capsules with core of [BMIM][BF 4 ]-MEA show 0.2 mol CO 2 /kg of capsules at 1 bar CO 2 , compared to the bulk liquid, which has 0.05 mol CO 2 /kg of sorbent. This is attributed to the limited evaporation of the amines. Alternatively, the same capsules but with 5 wt % of piperazine (Pz) in the core have doubled gravimetric CO 2 capacity of the capsules (0.4 mol CO 2 /kg of capsules); performance is evaluated over 10 capture–release cycles showing minimal mass loss. Characterization of the CO 2 uptake of the polymer shell itself reveals that the shell contributes only ~10% of the observed capacity, likely attributed to amine functionalities of the polymer. Here, this facile approach to encapsulating such “active” liquids can be applied to other CO 2 selective solvents that are volatile, viscous, and corrosive.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Direct Numerical Simulation of Flow Over a Wall-Mounted Cube with the Nek5000 Spectral Element Code: DNS at Re h = 3900

The direct numerical simulation (DNS) of the canonical wall-mounted unit cube subjected to two distinct incident velocity profiles is performed at a Reynolds number where the bulk flow characteristics are known to become relatively Reynolds number insensitive. The aim of this work is to highlight the sensitivity of such bluff-body flows to mean shear and to provide a representative set of data for such flow scenarios where common turbulence modeling techniques often fail. Simple boundary conditions and a small domain are selected to allow for cost-effective and easy comparisons for model development purposes. In addition to mean velocity profiles, select turbulence statistics are presented in detail. Further, the basic efficacy of eddy viscosity models is evaluated and found to be adequate only for the shear stress components for the bluff-body flows examined here. Other failure mechanisms for RANS are proposed.

42 ENGINEERING↗
DOE OSTI2026

Modeling and Experimental Validation of a Direct-Contact Counter-Flow Fluidized Bed Heat Exchanger for Thermal Energy Storage (TES) Applications

Particle-based thermal energy storage (TES) systems are an emerging energy storage technology. The technological advances have reduced costs, making TES more competitive and reliable in the marketplace but an efficient and reliable operation is heavily dependent on coherent heat transfer between air to particles or vice versa. The particle-based TES technologies provide an intermediate system that can store energy for short (0-10 h), long (10-200 h) and seasonal (> 200 h) timescales. The TES systems store energy by converting electricity to thermal energy; electricity can be directly sourced intermittent generation technologies and/or the grid, helping manage peak loads and other mismatches in supply and demand. The overall efficiency of the TES system depends on the performance of system components (particle storage silos and particle transfer mechanism etc.). The particle heat exchanger is one of the key system components that affects the system efficiency. The pressurized fluidized bed heat exchanger (PFB HX) performance is challenging to predict due to the chaotic behavior of particle and fluid interaction. This research presents a computational study of a novel direct-contact, counter-flow and air-to-particles PFB HX, that contributes in advancing the particle-based long-duration TES technologies. For the current analysis an unsteady Eulerian-Eulerian CFD model was developed and validated against experiments performed at the National Laboratory of the Rockies for two particle sizes (600 ..mu..m and 825 ..mu..m ). Following validation, parametric simulations were conducted to evaluate the effects of interphase drag models (Syamlal-O'Brien and Gidaspow), particle size, bed height and the influence of a frictional-viscosity term on hydrodynamics and heat transfer between the air & particles. The key findings from the analysis are: (1) for the studied operating window Syamlal-O'Brien provides superior agreement with measured gas temperatures (errors generally < 10%) while Gidaspow shows large deviations for the coarse particle case; (2) model predictions are most sensitive in the lower 0.2 m above the air distributor where bubble initiation and local mixing dominate interphase heat transfer; (3) representation of the distributor (number of inlet ports) materially affects predicted local mixing and temperature stratification; and (4) the Eulerian-Eulerian framework reproduces bulk thermal trends but shows regime dependent limitations for coarse particles, motivating mesoscale informed closures for scale-up analysis for future studies. These results provide validated guidance for drag selection and distributor design in particle-based thermal energy storage applications. Collectively, the validated model and parametric results quantify key drivers of PHB-HX performance and provide practical guidance for design and optimization. The results provide confidence in the model predictability and provide a step forward to improve on heat exchange performance. The demonstrated performance and modeling approach support the deployment and further development of this novel PHB-HX concept for robust, particle-based long-duration thermal energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2026

Drift-kinetic effects of tungsten on plasma response to RMP in ITER

Here, effects of high- Z ( Z is the particle charge number) tungsten impurity ions on the plasma response to the resonant magnetic perturbation (RMP) field are numerically investigated for the ITER 15 MA baseline scenario, where the tungsten contribution to the plasma response is computed with a drift-kinetic model while the bulk thermal particle contributions follow the fluid approximation. The study yields three highlights: (i) the drift-kinetic contribution of the tungsten impurity exerts minor influence on the plasma response compared to that computed by the pure fluid model without tungsten; (ii) a new figure of merit, based on the resonant spectrum perturbation at the plasma boundary surface, results in different optimal coil phasing compared to that previously obtained by maximizing the edge-peeling plasma response; (iii) the optimal $n = 3$ RMP (for edge localized mode (ELM) control, $n$ is the toroidal mode number) is found to induce a large tungsten particle influx near the plasma edge associated with the neoclassical toroidal viscosity. The study thus provides useful data on the compatibility of the full tungsten wall with RMP ELM control in ITER.

ITER↗
DOE OSTI2024

Prandtl number effects on extreme mixing events in forced stratified turbulence

Relatively strongly stratified turbulent flows tend to self-organise into a ‘layered anisotropic stratified turbulence’ (LAST) regime, characterised by relatively deep and well-mixed density ‘layers’ separated by relatively thin ‘interfaces’ of enhanced density gradient. Understanding the associated mixing dynamics is a central problem in geophysical fluid dynamics. It is challenging to study LAST mixing, as it is associated with Reynolds numbers $Re := UL/\nu \gg 1$ and Froude numbers $Fr :=(2{\rm \pi} U)/(L N) \ll 1$ ( $U$ and $L$ being characteristic velocity and length scales, $\nu$ the kinematic viscosity and $N$ the buoyancy frequency). Since a sufficiently large dynamic range (largely) unaffected by stratification and viscosity is required, it is also necessary for the buoyancy Reynolds number $Re_{b} := \epsilon /(\nu N^{2}) \gg 1$ , where $\epsilon$ is the (appropriately volume-averaged) turbulent kinetic energy dissipation rate. This requirement is exacerbated for oceanically relevant flows, as the Prandtl number $Pr := \nu /\kappa = {O}(10)$ in thermally stratified water (where $\kappa$ is the thermal diffusivity), thus leading (potentially) to even finer density field structures. We report here on four forced fully resolved direct numerical simulations of stratified turbulence at various Froude ( $Fr=0.5, 2$ ) and Prandtl ( $Pr=1, 7$ ) numbers forced so that $Re_{b}=50$ , with resolutions up to $30\,240 \times 30\,240 \times 3780$ . We find that, as $Pr$ increases, emergent ‘interfaces’ become finer and their contribution to bulk mixing characteristics decreases at the expense of the small-scale density structures populating the well-mixed ‘layers’. However, extreme mixing events (as quantified by significantly elevated local destruction rates of buoyancy variance $\chi _0$ ) are always preferentially found in the (statically stable) interfaces, irrespective of the value of $Pr$ .

Mechanics↗
DOE OSTI2022

Impact of specimen preparation method on photovoltaic backsheet degradation during accelerated aging test

In this study, we highlight some important factors in the specimen preparation methods for evaluating photovoltaic backsheet properties after accelerated aging. Two different sequences are considered: Method (I) cut-then-age: cut into 1-cm wide strips and then expose to stress, and Method (II) age-then-cut: expose a larger sheet to stress and then cut into 1-cm widths for mechanical property measurements. We also compare the effect of three cutting methods, (a) tensile specimen punch, (b) paper cutter, and (c) fresh razor blade. Several commercial backsheets were evaluated, with stress exposures including (a) pressure cooker test (PCT), (b) dry ultraviolet (UV) radiation exposure, and (c) UV combined damp heat tests. Fourier transform infrared spectrometer (FTIR) and intrinsic viscosity (IV) were used to analyze the materials on unstressed materials and samples exposed to PCT. The results show that both the cutting method and the time of cutting have an impact on the backsheet mechanical properties. Additionally, under UV exposure, Method II, age-then-cut, generally resulted in a higher average value, with more variation than Method I; however, if the side strips from Method II were excluded, the variation dropped to the same level. This is because the specimens at the sides of the sheet get additional damage from UV light from the exposed sides of the sample. In contrast to UV exposure, PCT specimens prepared by Method II result in lower average values and higher variability. This is attributed to embrittlement through the bulk of the sample where the cutting of embrittled specimens appears to result in more edge defects which can then initiate a break at smaller strains. The data suggest that for UV exposures, the specimens should be cut after aging and the exposed side specimens discarded, and that for PCT exposures, the specimens should be cut before the exposure.

14 SOLAR ENERGY↗
DOE OSTI2024

Additive friction stir deposition induced stress ripples in aluminum alloy

In additive manufacturing, modification of the viscosity of softened or molten metal plays a significant role in the development of mechanical properties distribution. Similar to soft polymers, molten or softened metal usually exhibits vastly different viscoelastic properties. During scratching tests, viscoelastic polymers undergo spatiotemporal stress development and relaxation, causing stress ripples to form on their surfaces. Here, it is observed that friction stir-based solid-state manufacturing can yield similar stress ripples on softened aluminum alloys due to the linear motion of the deposition tool. Softened aluminum alloys exhibit viscoelastic and viscoplastic responses similar to polymeric material during the solid-state deposition process. In the final product, residual stress ripples appear on the surface of the metal alloy due to periodic residual stress relaxation, leading to oscillatory behavior from the bulk mechanical properties of the material. The orientation of the in-built stress pattern formed in the bulk of the additively manufactured metal alloy underneath the visually evident onion ring-like surface pattern formation is diametrically in the opposite direction. The experimentally observed results are consistent with analytical calculation and numerical simulations in terms of behaviors.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Copper Electrodeposition from Deep Eutectic Solvents—Voltammetric Studies Providing Insights into the Role of Substrate: Platinum vs Glassy Carbon

We report on the effect of the substrate on electrochemical deposition of Cu from deep eutectic solvent ethaline. We investigated the polarization behavior during electrodeposition of Cu on Pt and glassy carbon (GC) from both Cu 2+ and Cu + containing ethaline using cyclic voltammetry (CV). Formation of bulk Cu deposits on both substrates underwent nucleation and growth processes; however, the nucleation was considerably sluggish on GC compared to Pt. While experiments in Cu+ solutions indicated that coalescence of Cu islands on Pt is a slow process and that its surface may not be fully covered by Cu, such determination of Cu coverage could not be made on GC. Cu dissolution is also slower from GC than from Pt. It was observed that CV of Cu deposition on GC is influenced by the surface preparation method. Since ethaline has high chloride concentration, a parallel study in aqueous 3 M NaCl solution was conducted in order to examine the influence of the chloride medium on the electrodeposition process. Lastly, this revealed that electrodeposition in both media occurred in the same manner but with different charge and mass transfer rates caused by the differences in viscosity and chloride concentrations of the two solutions.

25 ENERGY STORAGE↗
DOE OSTI2021

A new cyclic carbonate enables high power/ low temperature lithium-ion batteries

The modern lithium-ion battery (LIB) configuration was enabled by the "magic chemistry" between ethylene carbonate (EC) and graphitic carbon anode. Despite the constant changes of cathode chemistries with improved energy densities, EC-graphite combination remained static during the last three decades. While the interphase generated by EC protects the fragile graphitic structure, the intrinsic disadvantages of EC (high viscosity, high melting point, excessive interphase growth) lead to mediocre power density and poor performances of LIB at sub-zero temperatures, where lithium depositions form upon charging. Such performance compromises arise from the fundamental dilemma between requiring effective interphase protection and high impedance from excessive growth of interphase. In this work, we designed and synthesized a "double EC" molecule as electrolyte additive to resolve the above dilemma. Erythritol bis(carbonate) (EBC) possesses lower LUMO energy level than EC and hence tends to decompose prior to EC reduction, but its weak solvation toward Li + restricts the extent of its reduction, thus minimizing the interphase thickness and the corresponding impedances. Electrolytes containing EBC enables both the charging and discharging of ampere-size LIB pouch cells at sub-zero temperatures from 0 to -20°C, demonstrating that the key approach to improve low temperature performances lies in how to tailor interphasial chemistry rather than the bulk electrolyte composition.

25 ENERGY STORAGE↗
DOE OSTI2023

Medium-Range Order Resists Deformation in Metallic Liquids and Glasses

In crystals, lattice defects, such as dislocations, control mechanical deformation. Similarly, it is widely believed that even in glasses and liquids some kinds of defects, strongly disordered regions, play a major role in deformation. To identify defects researchers focused on the nature of the short-range order (SRO) in the nearest neighbor cage of atoms. However, recent results by experiment, simulation and theory raise serious questions about this assumption. They suggest that the atomic medium-range order (MRO) provides resistance against flow at the atomic level. Because the MRO is a bulk property, it implies that defects play only a limited role. This new insight is supported by the density wave theory which shows that the MRO is driven by a top-down global force, rather than being a consequence of the SRO in the bottom-up manner, and the MRO provides stiffness to resist deformation. We briefly summarize the density wave theory, show that the MRO is related to ductility of metallic glasses, and discuss the implications on the role of the MRO in the atomic-level mechanism of deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Incorporating the molecular-scale into a hydrodynamic description of confined aqueous systems

Hydrodynamics provides a continuum-level description of fluid motion, but its applicability at the nanoscale becomes uncertain due to the emerging importance of molecular-level effects such as spatial heterogeneity. Hydrodynamic boundary conditions that incorporate molecular details allow us to partition the system into a near-wall region and a bulk fluid region. We identify a hydrodynamic wall located inside the fluid that determines where slip begins. By extending the hydrodynamic wall with the slip length, the position of the extrapolated wall is established. This offers a unified description of both slip and stagnant flow behaviors, with wall hydrophobicity characterized by the relative location of the extrapolated wall with respect to the physical wall. Employing this concept in analyses of equilibrium molecular dynamics (MD) and non-equilibrium MD simulations of Couette and Poiseuille flows, our results demonstrate consistency between equilibrium and non-equilibrium approaches across different flow types and confinement levels. This demonstrates the robust nature of linear response theory. We then explore the effects of fluid-wall and bulk fluid interactions on the hydrodynamic properties. These findings enhance the effectiveness of molecular-based simulations for investigating complex confined systems in nanofluidics, biology, and colloidal science, offering a complementary molecular-scale perspective to traditional continuum approaches.

flow simulations↗
DOE OSTI2026

Influence of Nanoconfinement and Elevated Temperatures on Geocolloid-Facilitated Transport of Energy-related Contaminants

The main objective of this project is to obtain a better understanding of the transport behavior and interactions of geocolloids in the presence of energy- related contaminants under bulk and nanoconfined conditions. In that, we first established solid protocols to synthesize and fabricate numerous types of geocolloids with a. various sizes ranging from 40 – 800 nm and b. different hydrophile-lipophile balance (HLB) ratios in the range of 25:75 to 75:25. Direct force measurements with geocolloids having different degrees of surface coverages (i.e. HLB to realistically mimic adsorption of energy related contaminants) were conducted using the Surface Forces Apparatus (SFA) over a distance regime starting from 8μm all the way down to molecular contact. Repulsive forces were observed on approach starting from > 3μm, followed by an exponential increase of which magnitude appears to be larger than a decay length obtained from Derjaguin–Landau–Verwey–Overbeek (DLVO) theory in pure water. When the geocolloids were confined in salted water, the magnitude of onset of repulsion was varied as a function of salinity in solution, which can significantly alter a purely repulsive screened electrostatic (coulombic) interaction arising from, among geocolloids as well as between geocolloids and geosurfaces. The viscosity and flow characteristics of geocolloidal suspensions at different degrees of confinement were also investigated where we identified highly discontinuous rheological behaviors below a critical nanoconfinement level. We anticipate that the knowledge gained through this study will enable the scientists and researchers to better assess transport and fate behaviors of geocolloidal dispersions that can carry energy-related contaminants under realistically emulated geosystem.

03 NATURAL GAS↗