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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Conditional Point Sampling: A Monte Carlo Method for Radiation Transport in Stochastic Media.

Current methods for stochastic media transport are either computationally expensive or, by nature, approximate. Moreover, none of the well-developed, benchmarked approximate methods can compute the variance caused by the stochastic mixing, a quantity especially important to safety calculations. Therefore, we derive and apply a new conditional probability function (CPF) for use in the recently developed stochastic media transport algorithm Conditional Point Sampling (CoPS), which 1) leverages the full intra-particle memory of CoPS to yield errorless computation of stochastic media outputs in 1D, binary, Markovian-mixed media, and 2) leverages the full inter-particle memory of CoPS and the recently developed Embedded Variance Deconvolution method to yield computation of the variance in transport outputs caused by stochastic material mixing. Numerical results demonstrate errorless stochastic media transport as compared to reference benchmark solutions with the new CPF for this class of stochastic mixing as well as the ability to compute the variance caused by the stochastic mixing via CoPS. Using previously derived, non-errorless CPFs, CoPS is further found to be more accurate than the atomic mix approximation, Chord Length Sampling (CLS), and most of memory-enhanced versions of CLS surveyed. In addition, we study the compounding behavior of CPF error as a function of cohort size (where a cohort is a group of histories that share intra-particle memory) and recommend that small cohorts be used when computing the variance in transport outputs caused by stochastic mixing.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2025

Direct Experimental Proof of the Principal Role of Reduced High-Mode Hydrodynamic Mix in Recent Ignition Success on NIF

This Letter details the role of reduced hydrodynamic mix in achieving the first fusion plasma to satisfy the Lawson criterion for ignition. Using novel 3D measurements of the temperature and density of the burning deuterium-tritium plasma across a series of experiments, we demonstrate that hydrodynamic mixing from small-scale capsule defects was a key degradation mechanism inhibiting ignition. A series of five layered deuterium-tritium experiments using 1.9 MJ of laser energy demonstrates a 2 × reduction of the thermonuclear yield when a lower quality capsule, typical of preignition experiments, is used. Radiation hydrodynamic calculations consistent with the observed mix profile show that the mixed fuel’s reduced compression and increased radiative loss explain the yield reduction. Furthermore, a hydroscaling argument suggests that a ∼ 3 MJ laser would be needed to reach ignition with such a capsule, well beyond the current capabilities of high energy laser systems. As such, this Letter gives critical insight into the physics of mix in self-heated fusion plasmas and establishes a foundation to evaluate capsule quality needs of future inertial fusion designs that aim at ignition and high gain.

High-energy-density plasmas↗
DOE OSTI2024

Development of the tangent linear and adjoint models of the global online chemical transport model MPAS-CO 2 v7.3

We describe the development of the tangent linear (TL) and adjoint models of the Model for Prediction Across Scales (MPAS)-CO 2 transport model, which is a global online chemical transport model developed upon the non-hydrostatic Model for Prediction Across Scales – Atmosphere (MPAS-A). The primary goal is to make the model system a valuable research tool for investigating atmospheric carbon transport and inverse modeling. First, we develop the TL code, encompassing all CO 2 transport processes within the MPAS-CO 2 forward model. Then, we construct the adjoint model using a combined strategy involving re-calculation and storage of the essential meteorological variables needed for CO 2 transport. This strategy allows the adjoint model to undertake a long-period integration with moderate memory demands. To ensure accuracy, the TL and adjoint models undergo vigorous verifications through a series of standard tests. The adjoint model, through backward-in-time integration, calculates the sensitivity of atmospheric CO 2 observations to surface CO 2 fluxes and the initial atmospheric CO 2 mixing ratio. To demonstrate the utility of the newly developed adjoint model, we conduct simulations for two types of atmospheric CO 2 observations, namely the tower-based in situ CO 2 mixing ratio and satellite-derived column-averaged CO 2 mixing ratio (X CO 2 ). A comparison between the sensitivity to surface flux calculated by the MPAS-CO 2 adjoint model with its counterpart from CarbonTracker–Lagrange (CT-L) reveals a spatial agreement but notable magnitude differences. These differences, particularly evident for X CO 2 , might be attributed to the two model systems' differences in the simulation configuration, spatial resolution, and treatment of vertical mixing processes. Moreover, this comparison highlights the substantial loss of information in the atmospheric CO 2 observations due to CT-L's spatial domain limitation. Furthermore, the adjoint sensitivity analysis demonstrates that the sensitivities to both surface flux and initial CO 2 conditions spread out throughout the entire Northern Hemisphere within a month. MPAS-CO 2 forward, TL, and adjoint models stand out for their calculation efficiency and variable-resolution capability, making them competitive in computational cost. In conclusion, the successful development of the MPAS-CO 2 TL and adjoint models, and their integration into the MPAS-CO 2 system, establish the possibility of using MPAS's unique features in atmospheric CO 2 transport sensitivity studies and in inverse modeling with advanced methods such as variational data assimilation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Evaluation of a New Approach for Entrainment and Detrainment Rate Estimation

Entrainment and detrainment rates (ε and δ) constitute the most critical free parameters in mass flux schemes commonly employed for cumulus parameterizations. Recently, Zhu et al. (2021) introduced a new approach that utilizes aircraft observations to simultaneously estimate ε and δ for cumulus clouds, overcoming the limitation of other observation-based approaches that solely yield ε without offering insights into δ. This study aims to comprehensively evaluate the reliability of this new approach. First, evaluation using an Explicit Mixing Parcel Model demonstrates the capability of the new approach to back-calculate predetermined ε and δ based on the physical properties before and after the entrainment mixing. Second, evaluation using large-eddy simulations illustrates that the new approach yields consistent ε and δ profiles compared to the traditional approach. Sensitivity tests indicate a weak sensitivity of the estimated δ with the new approach to the entrained air source. A decrease in the proportion of cloudy air in the assumed detrained air leads to a reduction in the estimated δ, while ε remains unaffected. Finally, the most appropriate assumptions for entrained and detrained air are discussed. Estimating ε for cumulus parameterizations involves acquiring ambient air more than 500 m away from the cloud edge as entrained air. Due to implicit mean field approximations in the traditional approach, determining the optimal assumption for detrained air properties proves challenging. Finally, this study confirms the reliability of the new approach in estimating ε and δ, providing confidence in its application to extensive observational data and advancement in parameterization.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

A buoyancy–shear–drag-based turbulence model for Rayleigh–Taylor, reshocked Richtmyer–Meshkov, and Kelvin–Helmholtz mixing

A phenomenological turbulence model for Rayleigh–Taylor, reshocked Richtmyer–Meshkov, and Kelvin–Helmholtz instability-induced mixing is developed using a general buoyancy–shear–drag model. Analytic solutions to the simplified model equations corresponding to each instability are derived separately, which are then used to calibrate the model coefficients to predict specific values of the mixing layer growth parameters and exponents. The buoyancy-shear–drag equations for the bubble and spike mixing layer widths are then solved numerically, and a turbulent diffusivity (or viscosity) is constructed dimensionally as the product of the mixing layer width, h, and its time-derivative, dh/dt. Surrogate turbulent fields are then constructed by multiplying a presumed, approximate self-similar spatial profile by appropriate functions of h and dh/dt. Using several simplifying approximations, the turbulent diffusion equations satisfied by the mean mass fraction and mean shear velocity are solved analytically in a reference frame moving with the mean advection velocity, and it is shown that the mean fields evolve in space and time as expected. The explicit modeling and solution of turbulent transport equations (e.g., for the turbulent kinetic energy and its dissipation rate or a lengthscale) are not required. By using separate equations for the bubble and spike evolution, the model naturally captures the asymmetry induced by an increasing density contrast between the heavy and light fluids. The model also includes molecular dissipation and diffusion, and therefore, can describe transition to fully-developed turbulence if the initial turbulent diffusivity/viscosity is much smaller than the molecular diffusivity/viscosity. This model is applied to constant-acceleration Rayleigh–Taylor, impulsively reshocked Richtmyer–Meshkov, and variable-density Kelvin–Helmholtz mixing layers to demonstrate its utility. It is shown that the numerical solutions of the model calibrated using specific values of the instability growth parameters and exponents: (1) produces mixing layer widths in agreement with the expected self-similar growth power laws; (2) gives spatiotemporal profiles of turbulent fields that are expected and consistent with previous results; (3) predicts the expected power-law growths and decays of the spatially-integrated turbulent fields, and; (4) gives spatiotemporal profiles of the mean fields that are expected and consistent with previous results. This relatively simple model can be implemented numerically, and is expected to be useful for fundamental as well as astrophysical and inertial confinement fusion applications.

42 ENGINEERING↗
DOE OSTI2020

Performance Potential of Mixed Data Management Modes for Heterogeneous Memory Systems

Many high-performance systems now include different types of memory devices within the same compute platform to meet strict performance and cost constraints. Such heterogeneous memory systems often include an upper-level tier with better performance, but limited capacity, and lower-level tiers with higher capacity, but less bandwidth and longer latencies for reads and writes. To utilize the different memory layers efficiently, current systems rely on hardware-directed, memory -side caching or they provide facilities in the operating system (OS) that allow applications to make their own data-tier assignments. Since these data management options each come with their own set of trade-offs, many systems also include mixed data management configurations that allow applications to employ hardware- and software-directed management simultaneously, but for different portions of their address space. Despite the opportunity to address limitations of stand-alone data management options, such mixed management modes are under-utilized in practice, and have not been evaluated in prior studies of complex memory hardware. In this work, we develop custom program profiling, configurations, and policies to study the potential of mixed data management modes to outperform hardware- or software-based management schemes alone. Our experiments, conducted on an Intel ® Knights Landing platform with high-bandwidth memory, demonstrate that the mixed data management mode achieves the same or better performance than the best stand-alone option for five memory intensive benchmark applications (run separately and in isolation), resulting in an average speedup compared to the best stand-alone policy of over 10 %, on average.

Effler, Chad↗
DOE OSTI2025

High-compression implosions based on high density carbon ablator using modified drive and capsule dopant profiles

Laser-driven inertial fusion experiments have, for the first time, achieved a target gain greater than unity in a laboratory setting [Abu-Shawareb et al., Phys. Rev. Lett. 132, 065102 (2024)]. Despite this breakthrough, the burn-up fraction remains limited to about one-fourth of ideal estimates due to insufficient areal density, highlighting the potential for greater gains through enhanced compression. In our previous work, we demonstrated record-high compression of stagnated fuel in indirectly driven implosions using high-density carbon ablators. This was achieved by combining a continuous ramped pulse drive with a modified ablator dopant profile, which reduced mixing at the fuel–ablator interface and improved stability [Tommasini et al., Phys. Rev. Res. 5, L042034 (2023)]. Based on this foundation, the study presented here investigates the limits of compression achievable by combining the continuous ramped pulse drive with different dopant profiles to further minimize unstable interfaces and gradient discontinuities, thereby reducing fuel–ablator mixing. Our results demonstrate that the continuous ramped pulse consistently outperforms designs based on 3-shock drive pulses across all ablator profiles studied, with compression showing only a relatively modest dependence on dopant configurations that reduce the number of interfaces or eliminate discontinuities in the dopant gradient profile. Sub-scale experiments using the continuous ramped pulse achieved compression levels exceeding those of full-scale “HyE” implosions [Kritcher et al., Phys. Plasmas 28, 072706 (2021)] at similar adiabat, anticipating significant performance gains with increased scale, as supported by models and simulations. These findings underscore the critical role of the continuous ramped pulse in reducing mix and achieving improved compression. They also provide a foundation for future large-scale experiments to test the continuous ramped pulse design on deuterium–tritium fuel in the burn-wave propagation regime, leveraging the most effective combinations of continuous ramped pulse and dopant profiles identified in this study.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Surface and Bulk Stabilization of Silicon Anodes with Mixed-Multivalent Additives: Ca(TFSI) 2 and Mg(TFSI) 2

Here, silicon is drawing attention as the upcoming anode material for the next generation of lithium-ion batteries due to its higher capacity compared to commercial graphite. However, silicon anions formed during lithiation are highly reactive with binder and electrolyte components creating an unstable SEI layer and limiting the calendar life of silicon anodes. The reactivity of lithium silicide and the formation of an unstable SEI layer is mitigated by utilizing the use of a mixture of Ca and Mg multivalent cations as an electrolyte additive for Si anodes to improve their calendar life. The effect of mixed salts on the bulk and surface of silicon anodes was studied by multiple structural characterization techniques. Ca and Mg ions in the electrolyte formed relatively thermodynamically stable quaternary Li-Ca-Mg-Si Zintl phases in an in-situ fashion and more stable and denser SEI layer on the Si particles. These in turn protect silicon particles against side reactions with electrolytes in a coin cell. The full cell with the mixed cation electrolyte demonstrates enhanced calendar life performance with lower measured current and current leakage than that of the baseline electrolyte due to reduced side reactions. Electron Microscopy, HRXRD, and solid-state NMR results showed that electrodes with mixed cations tended to have less cracking on the electrode surface compared to Si electrodes with Gen2 + FEC and the presence of mixed cations enhances cation migration and formation of quaternary Zintl phases stabilizing bulk and forming a more stable SEI.

25 ENERGY STORAGE↗
DOE OSTI2024

The Dual Nature of Entrainment-Mixing Signatures Revealed through Large-Eddy Simulations of a Convection-Cloud Chamber

Abstract Entrainment of subsaturated air into a cloud can influence its optical and microphysical properties in various ways, depending on the droplet evaporation and turbulent mixing time scales. Previous experiments in the Pi convection-cloud chamber have revealed that, given a fixed entrained air property, the mixing of entrained subsaturated air results in complete evaporation of some cloud droplets, with the rest remaining unchanged. This is a signature of inhomogeneous mixing. While comparing the results of entrainment with varying air properties, the mixing signature appears as if the subsaturated air is well mixed with the cloud to evenly reduce the droplets’ size. In other words, taken together, the experiments appear to have the signature of homogeneous mixing. To explore these results in a greater depth, we conduct large-eddy simulations combined with a bin microphysics scheme. Our results reproduce the similar signatures of inhomogeneous and homogeneous mixing, implying that LES can resolve the inhomogeneous mixing when the grid spacing is smaller than the entrained air parcel. Additionally, we observe that increasing the aerosol injection rate enhances the signature of inhomogeneous mixing, while coarser grid spacing diminishes it. Finally, the change in wall fluxes in response to various entrained air properties confirms that the homogeneous signature seen in the analysis of an ensemble of simulations is the result of various equilibrium states. This further strengthens the suggestion that the homogeneous mixing signature found in aircraft observations near the cloud top may result from combining entrainment events of different intensities, possibly caused by various-sized eddies. Significance Statement Large-eddy simulation and size-resolved microphysics can resolve time scales for turbulent mixing and evaporation and, therefore, are well suited for reproducing, extending, and interpreting the entrainment experiment in the Pi convection-cloud chamber. Our simulation results confirm (i) the inhomogeneous mixing signature for an individual entrainment event and (ii) the appearance of homogeneous mixing in an ensemble of entrainment episodes. Furthermore, we demonstrate that the inhomogeneous mixing signature is more pronounced in a polluted cloud, but coarser grid spacing in simulations may compromise the accuracy of this signature. Last, the homogeneous mixing signature results from various equilibrium states established for different entrainment intensities and adjusted wall fluxes, which are challenging to measure experimentally but can be easily analyzed in the simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Simulation of mixed-mode fracture using the combined finite–discrete element method

It has been shown experimentally that under mixed tensile and compressive stress states, a corresponding mixed-mode fracture will occur. Here, the formation of mixed-mode fractures is investigated using the combined finite–discrete element method. A series of simulations with confining pressures ranging from 7.5 to 150 MPa generate a spectrum of mixed-mode failure conditions. These stress states at failure span the transition from the tensile to compressive failure. The models reproduce previous experiments on Carrara marble using a dog-bone geometry, and a comparison shows good qualitative agreement with the experimental observations. This paper demonstrates that mixed-mode fracture can be captured via numerical simulations and identifies areas where further research is required to better understand mixed-mode fracture processes.

42 ENGINEERING↗
DOE OSTI2025

Customizable Aperture Geometry in Metal–Organic Frameworks for Kinetic Hydrocarbon Separation

Precise control of aperture dimensions is crucial in adsorptive separations of hydrocarbons, as it directly affects key parameters such as selectivity, capacity, diffusion, and recyclability. The development of metal–organic frameworks (MOFs) has enabled the fine-tuning of local pore environments to address important hydrocarbon separations. However, customizing the aperture geometry to tune the kinetic separation performance remains challenging. Here, we deploy a mixed-linker synthesis strategy, combining long and short linkers on fcu net Zr-MOFs with equilateral triangular apertures to construct isoreticular multivariate MOFs, NU-415 and NU-416, with tailored isosceles triangular apertures suitable for the separation of hexane isomers. Sorption, liquid batch separation, and X-ray diffraction measurements demonstrate significantly improved selectivity, capacity, stability, and recyclability of NU-415 and NU-416 compared with Zr-muconate and MOF-801. Notably, both NU-415 and NU-416 achieve uptake capacities of 2.2 mmol g –1 in 1 min with an n-hexane to 2,2-dimethylbutane selectivity over 200 in an equimolar ternary mixture at ambient conditions, comparable to leading reported materials. Mechanistic studies confirm that separation performance is predominantly governed by significant kinetic differences rather than by thermodynamics. Furthermore, the successful customization of aperture geometry not only enables superior linear to monobranched hexane selectivity in NU-415 but also demonstrates the mixed-linker synthesis strategy as a promising solution for precise and predictable pore architecture control in MOFs.

Adsorption↗
DOE OSTI2025

Femtosecond two-photon-resonant parametric four-wave mixing detection of atomic hydrogen

Here, we demonstrate an ultrafast parametric four-wave mixing method for the collisional-quenching-free detection of atomic hydrogen. Two photons of 243 nm light resonantly excite the n = 1 to n = 2 transition of atomic hydrogen, and a third probe photon scatters from the electronic coherence to generate the parametric emission of a degenerate signal photon. Laser-induced photofragmentation fluorescence from water, also excited with the same 243 nm pulses, is used as a convenient method to visualize beam overlap in space and time. The femtosecond time resolution enables the suppression of unwanted nonresonant contributions to the signal and separation from resonant mixing in water molecules because of the significantly different coherence lifetimes. A folded BOXCARS phase-matching configuration yields a spatially isolated, laser-like, signal beam, amenable to measurements in highly luminous backgrounds. Measurements in an H 2 /CH 4 /air flame demonstrate quantitative agreement with simulated H-atom concentration profiles. A coherence decay time constant of 42 ps is recorded in the atmospheric pressure flame.

Kliewer, Christopher Jesse [Sandia National Labora↗
DOE OSTI2022

Influence of Annealing and Composition on the Crystal Structure of Mixed-Halide, Ruddlesden–Popper Perovskites

Mixed-halide two-dimensional (2D) hybrid organic–inorganic perovskites offer an important opportunity to control the band gap for applications in optoelectronic devices. In this study, we focus on phenethylammonium lead halide [(PEA) 2 Pb(I 1– x Br x ) 4 ] films, the pure iodide form of which is one of the most widely studied optically active 2D perovskite systems. Resonant infrared, matrix-assisted pulsed laser evaporation is used to grow films to explore the effects of post-growth annealing and mixed-halide composition. The composition, crystal structure, and optical properties are studied for as-grown and annealed films of (PEA) 2 Pb(I 1– x Br x ) 4 for x = 0, 0.25, 0.5, 0.75, and 1. First-principles calculations are used in conjunction with the experimental data to explain the mixed-halide behavior that does not trend monotonically with the bromide content. Important results of this work are as follows: (i) X-ray diffraction reveals evidence for halide phase separation around x = 0.25, consistent with first-principles calculations, whereas no phase separation is observed for x = 0.5 and above and (ii) a unique photoluminescence (PL) peak splitting is observed for x = 0.75, a composition for which no compositional phase separation is observed. The PL splitting is tentatively explained by the coexistence of two distinct types of halide short-range ordering at x = 0.75. Overall, this study demonstrates that mixed-halide n = 1 Ruddlesden–Popper perovskites are not simple random alloys but that instead, they display distinct sites and ordering preferences of the different halide anions. These preferences are critical to understand and rationally tune the properties of the materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structural uncertainty assessment for fire-engulfed objects in crosswind: Establishing credibility for a multiphysics wall-modeled large-eddy simulation paradigm

A structural uncertainty validation study for a large-scale, fire-engulfed, elevated object subjected to crosswind is presented to establish the credibility of a high-fidelity, low-Mach, turbulent reacting flow wall-modeled large-eddy simulation (WMLES) approach that includes multiphysics coupling to participating media radiation and conjugate heat transfer. To establish that WMLES can accurately predict surface quantities including drag and pressure coefficient in the low-Mach crosswind regime, a foundational elevated isothermal cylinder validation case is presented at a similar gap-to-diameter ratio of 0.25, spanning the subcritical to supercritical drag regime (Re 𝐷 = 1.1 × 10 5 and 4.3 × 10 5 , respectively). Here, this study exercised both static and dynamic coefficient LES (Smagorinsky and 𝑘 sgs ) with both local and exchange-based velocity sampling. Results showcase that the drag crisis (or the sudden drop in drag coefficient at increased Re 𝐷 ) is well captured when using an exchange-based dynamic coefficient WMLES methodology, while noting lack of mesh convergence and overall drag and pressure coefficient predictively when using a static coefficient, local velocity sampling WMLES. For the 𝒪⁡(10) m JP-8 liquid pool fire crosswind validation study presented, two experimental crosswind configurations (2 m/s and 9.5 m/s) are showcased for a fire-engulfed mock fuselage roughly 4 m in diameter. Using the best model-form practices identified in the isothermal study, dynamic coefficient 𝑘 sgs exchange-based WMLES fire validation findings demonstrate accurate peak irradiation and skin temperature predictions as a function of crosswind magnitude. Excessive yaw in the low-crosswind fuselage configuration, consistent with experimental findings, captured a significant predicted asymmetry in flame attachment and heat flux toward the downwind cylindrical cap—indicative of axial vortex structures transporting the flame along the upper and lower fuselage leeward surface. All fire mesh resolution simulations captured the experimental finding that as crosswind increased, predicted flame shape and peak irradiation magnitude onto the fuselage transitioned from a windward to a leeward cylinder location due to the migration of the upper- to lower-shear fuel/air mixing layer thereby demonstrating the novelty, significance, and credibility of this high-fidelity WMLES reacting flow framework.

Domino, Stefan Paul [Sandia National Laboratories ↗
DOE OSTI2020

Hybrid nanocapsules for in situ TEM imaging of gas evolution reactions in confined liquids

Liquid cell transmission electron microscopy (TEM) enables the direct observation of dynamic physical and chemical processes in liquids at the nanoscale. Quantitative investigations into reactions with fast kinetics and/or multiple reagents will benefit from further advances in liquid cell design that facilitate rapid in situ mixing and precise control over reagent volumes and concentrations. This work reports the development of inorganic–organic nanocapsules for high-resolution TEM imaging of nanoscale reactions in liquids with well-defined zeptoliter volumes. These hybrid nanocapsules, with 48 nm average diameter, consist of a thin layer of gold coating a lipid vesicle. As a model reaction, the nucleation, growth, and diffusion of nanobubbles generated by the radiolysis of water is investigated inside the nanocapsules. When the nanobubbles are sufficiently small (10–25 nm diameter), they are mobile in the nanocapsules, but their movement deviates from Brownian motion, which may result from geometric confinement by the nanocapsules. Gases and fluids can be transported between two nanocapsules when they fuse, demonstrating in situ mixing without using complex microfluidic schemes. The ability to synthesize nanocapsules with controlled sizes and to monitor dynamics simultaneously inside multiple nanocapsules provides opportunities to investigate nanoscale processes such as single nanoparticle synthesis in confined volumes and biological processes such as biomineralization and membrane dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Heat transfer and pseudo phase transition for low-Reynolds, mixed-convection channel flow in the supercritical thermodynamic regime

Fluids at supercritical thermodynamic conditions are inherently complex due to the large variations in thermodynamic and transport properties. Multiple recent numerical and experimental investigations indicate ongoing interest for these fluids, especially supercritical CO and supercritical water, for a variety of applications. The potential heat transfer benefits in this regime are directly influenced by the extreme variations in thermodynamic and transport properties, which occur at, and above, the critical point. Limited studies have been conducted for low-Reynolds/intermediate-Rayleigh numbers mixed-convection channel flow of supercritical water, which is the focus of this study. To investigate the thermally driven hydrodynamic instabilities in this regime, we use a high-order fully-implicit numerical method. As expected, in this channel configuration and flow regime, a competition arises between the forced and the natural convection. Buoyancy, driven by the thermal gradient at the wall, pushes the fluid upwards in the channel, while inertial forces drive the fluid from inlet to outlet. We observe significant differences in the heat transfer coefficient between the top and bottom walls of the channel flow, due to natural convection, and unstable plumes. We further quantify the buoyancy forces along the channel flow through evaluation of the Richardson number. Simulations show that with a higher negative Richardson number, there are more unstable structures along the channel, resulting in enhanced mixing. Furthermore, we demonstrate the existence of gas-like, liquid-like, and the possibility of pseudo-two-phase regimes in the supercritical fluid. The pseudo-two-phase regime occurs when the range of fluid temperatures is crossing the pseudo-critical line, also known as the Widom line. The density of the fluid varies significantly near the Widom line, and further influences the natural convection and heat transfer in the flow.

42 ENGINEERING↗
DOE OSTI2025

Design of Sodium Chalcohalide Solid Electrolytes with Mixed Anions for All‐Solid‐State Sodium‐Ion Batteries

Solid-state sodium-ion batteries (SSNIBs) have emerged as a promising alternative to lithium-ion systems for grid-scale energy storage, owing to sodium's abundance and the improved safety of solid-state designs. Among various solid-state electrolytes (SSEs), halide-based Na + SSEs offer high electrochemical stability but are limited by low ionic conductivity and poor thermal stability. Herein, a novel class of sodium hafnium chalcohalide SSEs is reported with a dual-anion (S 2− /Cl − ) framework, with a high ionic conductivity of 4.5 × 10 −4 S cm −1 . The incorporation of sulfur enhances Na⁺ mobility by reducing the migration barrier through increased anion polarizability and expanded diffusion pathways. Additionally, S 2− contributes to stronger interatomic bonding, leading to higher cohesive energy density, improved thermal stability, and mechanical robustness. These SSEs exhibit minimal sulfur oxidation and excellent chemical/electrochemical interface stability with different cathode materials, such as O3-layered NaNi 1/3 Fe 1/3 Mn 1/3 O 2 , P2/O3 layered Na 0.85 Mn 0.5 Ni 0.4 Fe 0.1 O 2 , and Na 3 V 2 (PO 4 ) 3 cathodes. As a result, SSNIBs with P2/O3 layered Na 0.85 Mn 0.5 Ni 0.4 Fe 0.1 O 2 employing the sodium hafnium chalcohalide SSEs demonstrate outstanding cycling performance, achieving a capacity retention of 88.5% after 200 cycles at 0.1 C. This study establishes a new design strategy for high-performance SSEs, demonstrating that mixed-anion frameworks offer a viable route to overcome the intrinsic limitations of single-anion electrolytes in next-generation SSNIBs.

DFT calculation↗
DOE OSTI2021

Tunable Lithium-Ion Transport in Mixed-Halide Argyrodites Li 6–x PS 5–x ClBr x : An Unusual Compositional Space

Argyrodites, with fast lithium-ion conduction, are promising for applications in rechargeable solid-state lithium-ion batteries. In this article, we report a new compositional space of argyrodite superionic conductors, Li 6– x PS 5– x ClBr x [0 ≤ x ≤ 0.8], with a remarkably high ionic conductivity of 24 mS/cm at 25 °C for Li 5.3 PS 4.3 ClBr 0.7 . In addition, the extremely low lithium migration barrier of 0.155 eV makes Li 5.3 PS 4.3 ClBr 0.7 highly promising for low-temperature operation. Average and local structure analyses reveal that bromination ( x > 0) leads to (i) retention of the parent Li 6 PS 5 Cl structure for a wide range of x in Li 6– x PS 5– x ClBr x (0 ≤ x ≤ 0.7), (ii) co-occupancy of Cl – , Br – , and S 2– at 4a/4d sites, and (iii) gradually increased Li + -ion dynamics, eventually yielding a “liquid-like” Li-sublattice with a flattened energy landscape when x approaches 0.7. In addition, the diversity of anion species and Li-deficiency in halogen-rich Li 6– x PS 5– x ClBr x induce hypercoordination and coordination entropy for the Li-sublattice, also leading to enhanced Li + -ion transport in Li 6– x PS 5– x ClBr x . This study demonstrates that mixed-anion framework can help stabilize highly conductive structures in a compositional space otherwise unstable with lower anion diversity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗