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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A new soil mixing layer model for simulating conservative solute loss from initially saturated soil to surface runoff

Surface water pollution due to solute loss from soil to surface runoff is a serious threat to the environment, and it is of great significance to predict the solute loss. While soil mixing layer theory has been widely used to predict the solute loss, it has been observed that the conventional soil mixing layer models with constant mixing layer depth underestimate solute concentration in surface runoff, and thus underestimate the solute loss after surface runoff starts. This study introduced a new soil mixing layer model with a new concept that the mixing layer depth increases downward with time after surface runoff occurs. This new concept was implemented by adding a mixing front between the soil mixing layer and its underlying soil layer, which is conceptually similar to the wetting front of soil infiltration given by the Green-Ampt equation. This is equivalent to treating the soil mixing layer as a deforming control volume. A mechanistic explanation for the new model was presented. This study also developed a closed form solution of the new model. The new model was evaluated by simulating five laboratory experiments conducted by two groups of researchers. The first two experiments have ponding water, and consider different drainage and runoff conditions at both early and late runoff times. The other three experiments do not have ponding water, and consider different infiltration conditions at the bottom of soil boxes. Simulation results of the five experiments show that the new model resolves the underestimation problem of conventional soil mixing layer models. The new model is subject to a total of six limits such as that the new model only considers conservative solute. Three limits are related to the assumptions used to derive the closed form solution, and they may be alleviated in a future research as briefly discussed at the end of the paper.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Atomic Mixing of Initially Separated Mixtures

We consider the atomic mixing of two materials, initially separated in space, at fixed temperature– pressure conditions [T, p], and zero mass-mean velocity. Each material is composed of a specified set of atomic species whose density corresponds to the specieswise real Equation of State (EOS) $\tilde{&#961}$ i [T, p]. Because there are no spatial gradients in the mean [T, p] state, the only mechanism for mixing is a specieswise nonequilibrium thermal velocity distribution. The recipe for nonequilibrium species mass fluxes is taken directly from Hirschfelder, Curtiss, and Bird, who express the diffusion velocities in terms of gradients in the molar concentrations and pairwise coefficients of diffusion. EOS data from the SESAME library is used for all species. Data for the specieswise self diffusion coefficients is adopted from the Orbital Free Molecular Dynamics (OFMD) simulations of Ticknor et al.; the so-called Darken approximation is used to express the mutual diffusion coefficients of a mixture in the manner used by White et al. A one-dimensional spatial domain is used; with the left half occupied by one multispecies material and the right half occupied by the other, and with zero–gradient boundary conditions at the ends of the domain. Hence the total mass in the domain is a constant. At time t = 0 the materials are separated. Accordingly, spatial gradients at the separation point are infinite and the species fluxes are also infinite. As t → $\textbf{∞}$ the spatial gradients approach zero and a uniform set of species concentrations is obtained; at this point the system is said to be at “thermodynamic equilibrium.” Analytic solution of the problem is not possible in general due to the nonlinear concentration dependence of the species fluxes. Hence we utilize the numerical solution apparatus in Mathematica for obtaining accurate time-dependent solutions for the mixing of various initial species masses for conditions of interest in laser-driven Inertial Confinement Fusion. Concentration profiles and the speed of propagation of the mixing fronts are discussed in light of the nonlinearity of the problem.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Reactive Transport Modeling with Physics-Informed Machine Learning for Critical Minerals Applications

This study presents a physics-informed neural network (PINN) framework for reactive transport modeling for simulating fast bimolecular reactions in porous media. Accurate characterization of cAhemical interactions and product formation in surface and subsurface environments is essential for advancing critical mineral extraction and related geoscience applications. The proposed methodology sequentially addresses the flow and diffusion–reaction subproblems. The flow field is computed using a mixed formulation, while the diffusion–reaction system is modeled via two uncoupled tensorial diffusion equations reformulated in terms of chemical invariants. PINNs are employed to solve the governing equations, enabling data-efficient, mesh-free prediction of chemical concentration fields. The framework is validated through a series of benchmark problems involving flow in heterogeneous porous media. Initial verification is conducted using patch tests for the flow field, followed by validation of the transport problem with emphasis on preserving non-negativity of concentrations. The complete fast bimolecular reaction scenario is then solved, yielding spatial distributions of reactants and product species. Results demonstrate that the PINNs-based approach effectively captures sharp, mixing-limited reaction fronts and dispersive mixing behavior, offering reliable predictions of reactive plume evolution. These capabilities are crucial for evaluating long-term subsurface behavior in applications such as fluid storage, energy extraction, and efficient extraction of critical minerals.

42 ENGINEERING↗
DOE OSTI2021

Advanced Energy Approaches for Mixed-Use Developments in the Front Range Urban Corridor

The primary objective of the document is to present example technical approaches and strategies that planners and developers can reference for all-electric mixed-use developments in the Rocky Mountain Front Range urban corridor that are considering advanced energy performance goals such as high levels of energy efficiency and renewable integration. The strategies are tailored toward the vision for a zero energy, all-electric, district thermal system-connected starter district. In this example, on-site solar generation is emphasized as a strategy that can be combined with electrical and thermal energy storage for enhanced community resilience and demand flexibility. Opportunities for utilizing or adapting these strategies include: sharing with vertical developers for potential integration of strategies into vertical design guidelines; incorporation into Owner Project Requirements (OPRs); providing example strategies to design teams as a starting point for design; informing structure of agenda for a building design charrette; comparing building designs to example strategies at various points in the design process to evaluate design progression. While the technical strategies outlined in this document can help inform the development of guidelines for projects in the Front Range urban corridor, this document does not set requirements for any rating, certification, program, or policy.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Experimental study of vorticity-strain interactions in turbulent premixed counterflow flames

Here, the effects of heat release on interactions between vorticity (ω) and strain rate (s) in turbulent premixed CH 4 /O 2 /N 2 counterflow flames are investigated using simultaneous OH laser-induced fluorescence (LIF) and tomographic particle image velocimetry (TPIV) measurements. A comparison between the flames and a corresponding turbulent non-reacting variable density N 2 -vs-products counterflow reveals the impact of heat release on vorticity-strain rate alignment statistics. Vorticity and strain rate statistics in the flames and non-reacting flow are conditioned on distance from the local flame front and gas mixing layer interface (GMLI) contours, respectively. The magnitude, alignment, and spatial distribution of the vorticity and principal strain rates (s 1 , s 2 , s 3 ) are rather different when heat release is present. Density variations without heat release enhance the ω-s 2 alignment while significantly reducing the ω-s 3 alignment and modestly reducing the ω-s 1 alignment. In contrast, heat release at the flame front further reduces the ω-s 1 alignment but increases the ω-s 3 alignment and suppresses the preferential ω-s 2 alignment. Furthermore, increasing turbulence diminishes the effect of heat release on this preferential alignment. In regions with the largest vorticities, both the reacting and non-reacting counterflows show an increase in the probability of ω-s 2 alignment. All counterflow cases have a net positive vortex-stretching contribution to the enstrophy production with a peak production rate at the flame front or GMLI, but the peak values depend on the density variation, heat release, and turbulence level. Elucidation of the complex interplay between these factors contributes to the understanding of the dynamics of turbulence-flame interactions.

42 ENGINEERING↗
DOE OSTI2026

Identification and mitigation of memory block timing issue in ITk ABCStar during ASIC production

The ABCStar is a mixed-signal front-end readout ASIC for the strips sensor portion of the ATLAS ITk detector being developed as part of the High-Luminosity LHC upgrade. In pre-production testing, a subtle design flaw was uncovered in the ABCStar that was reducing wafer yields in some manufactured lots from the expected 90% to as low as 2%. The root cause was determined to be a timing issue in the logic synthesized to control previously silicon proven memory blocks re-used for this ASIC. The solutions proposed included manufacturing process changes by the wafer foundry, changes to the operating parameters for the ABCStar in the detector, and the possibility that a redesign might be required. The two mitigation efforts were undertaken in parallel, with the process modification route a less desirable solution since already manufactured wafers would need to be scrapped in favour of the new ones. Based on a knowledge of the existing process, and testing done on the worst performing wafers, it was proposed that raising the core operating voltage of the ABCStar from 1.20V to 1.25V could address the timing issue by sufficiently speeding up its transistors. An extensive testing program that included the effects of temperature and radiation expected over the lifetime of the ITk detector was conducted to validate that approach. Those tests and studies proved that even the worst performing wafers would have yields over 80% with the 1.25V core voltage, and neither the modified process nor redesign would be required for ensuring reliable operation of the ITk. Based on testing, a further timing mitigation was implemented to provide an additional margin of reliability by increasing the duty cycle of the clock to the ABCStar. Testing of all ABCStar wafers has been completed and the production of the detector modules using these ASICs is now well underway as a result of the efforts detailed herein.

FOS: Physical sciences↗
DOE OSTI2023

A Cryogenic Readout IC with 100 KSPS in-Pixel ADC for Skipper CCD-in-CMOS Sensors

The Skipper CCD-in-CMOS Parallel Read-Out Circuit (SPROCKET) is a mixed-signal front-end design for the readout of Skipper CCD-in-CMOS image sensors. SPROCKET is fabricated in a 65 nm CMOS process and each pixel occupies a 50$\mu$m $\times$ 50$\mu$m footprint. SPROCKET is intended to be heterogeneously integrated with a Skipper-in-CMOS sensor array, such that one readout pixel is connected to a multiplexed array of nine Skipper-in-CMOS pixels to enable massively parallel readout. The front-end includes a variable gain preamplifier, a correlated double sampling circuit, and a 10-bit serial successive approximation register (SAR) ADC. The circuit achieves a sample rate of 100 ksps with 0.48 $\mathrm{e^-_{rms}}$ equivalent noise at the input to the ADC. SPROCKET achieves a maximum dynamic range of 9,000 $e^-$ at the lowest gain setting (or 900 $e^-$ at the lowest noise setting). The circuit operates at 100 Kelvin with a power consumption of 40 $\mu W$ per pixel. A SPROCKET test chip was submitted in September 2022, and test results will be presented at the conference.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Mixing Driven by Critical Reflection of Near-Inertial Waves over the Texas–Louisiana Shelf

Studies of internal wave-driven mixing in the coastal ocean have been focused on internal tides, while wind-driven near-inertial waves (NIWs) have received less attention in this regard. Here, this study demonstrates a scenario of NIW-driven mixing over the Texas–Louisiana shelf. Supported by a high-resolution simulation over the shelf, the NIWs driven by land–sea breeze radiate downward at a sharp front and enhance the mixing in the bottom boundary layer where the NIWs are focused because of slantwise critical reflection. The criterion for slantwise critical reflection of NIWs is ω=$\sqrt{f{^2}+s^{2}_{bot}N{^2}(1-s_{ρ}/s_{bot})}$ (where ω is the wave frequency, s bot is the bottom slope, and s ρ is the isopycnal slope), under the assumption that the mean flow is in a thermal wind balance and only varies in the slope-normal direction. The mechanism driving the enhanced mixing is explored in an idealized simulation. During slantwise critical reflection, NIWs are amplified with enhanced shear and periodically destratify a bottom boundary layer via differential buoyancy advection, leading to periodically enhanced mixing. Turbulent transport of tracers is also enhanced during slantwise critical reflection of NIWs, which has implications for bottom hypoxia over the Texas–Louisiana shelf.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Numerical Mixing Suppresses Submesoscale Baroclinic Instabilities Over Sloping Bathymetry

Abstract The impacts of spurious numerical salinity mixing on the larger‐scale flow and tracer fields are characterized using idealized simulations. The idealized model is motivated by realistic simulations of the Texas‐Louisiana shelf and features oscillatory near‐inertial wind forcing. can exceed the physical mixing from the turbulence closure in frontal zones and within the mixed layer. This suggests that simulated mixing processes in frontal zones are driven largely by . Near‐inertial alongshore wind stress amplitude is varied to identify a base case that maximizes the ratio of to in simulations with no prescribed horizontal mixing. We then test the sensitivity of the base case with three tracer advection schemes (MPDATA, U3HC4, and HSIMT) and conduct ensemble runs with perturbed bathymetry. Instability growth is evaluated using the volume‐integrated eddy kinetic energy and available potential energy . While all schemes have similar total mixing, the HSIMT simulations have over double the volume‐integrated and 20% less relative to other schemes, which suppresses the release of and reduces the by roughly 25%. This results in reduced isohaline variability and steeper isopycnals, evidence that enhanced suppresses instability growth. Differences in and between the MPDATA and U3HC4 simulations are marginal. However, the U3HC4 simulations have 25% more . Experiments with variable horizontal viscosity and diffusivity coefficients show that small amounts of prescribed horizontal mixing improve the representation of the ocean state for all advection schemes by reducing the and increasing the .

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

The Scale and Activity of Symmetric Instability Estimated from a Global Submesoscale-Permitting Ocean Model

Abstract Symmetric instability (SI) extracts kinetic energy from fronts in the surface mixed layer (SML), potentially affecting the SML structure and dynamics. Here, a global submesoscale-permitting ocean model named MITgcm LLC4320 simulation is used to examine the Stone linear prediction of the maximum SI scale to estimate grid spacings needed to begin resolving SI. Furthermore, potential effects of SI on the usable wind work are estimated roughly: this estimate of SI “activity” is useful for assessing if these modes should be resolved or parameterized. The maximum SI scale varies by latitude with median values from 568 to 23 m. Strong seasonality is observed in the SI scale and activity. The median scale in winter is 188 m globally, 2.5 times of that of summer (75 m). SI is more active in winter: 15% of the time compared with 6% in summer. The strongest SI activity is found in the western Pacific, western Atlantic, and Southern Oceans. The required grid spacings for a global model to begin resolving SI eddies in the SML are 24 m (50% of regions resolved) and 7.9 m (90%) in winter, decreasing to 9.4 m (50%) and 3.6 m (90%) in summer. It is also estimated that SI may reduce usable wind work by an upper bound of 0.83 mW m −2 globally, or 5% of the global magnitude. The sensitivity of these estimates to empirical thresholds is provided in the text.

Dong, Jihai↗
DOE OSTI2021

Simulations of Multi-Mode Combustion Regimes Realizable In a Gasoline Direct Injection Engine

Lean and dilute gasoline compression ignition (GCI) operation in spark ignition (SI) engines are an attractive strategy to attain high fuel efficiency and low NOx levels. However, this combustion mode is often limited to low-load engine conditions due to the challenges associated with autoignition controllability. In order to overcome this constrain, multi-mode (MM) operating strategies, consisting of advanced compression ignition (ACI) at low load and conventional SI at high load, have been proposed. In this three-dimensional computational fluid dynamics study, the concept of multi-mode combustion using two RON98 gasoline fuel blends (Co-Optima Alkylate and E30) in a gasoline direct injection (GDI) engine were explored. To this end, a new reduced mechanism for simulating the kinetics of E30 fuel blend is introduced in this study. To cover the varying engine load demands for multi-mode engines, primary combustion dynamics observed in ACI and SI combustion modes was characterized and validated against experimental measurements. In order to implement part-load conditions, a strategy of mode transition between SI and ACI combustion (i.e., mixed-mode combustion) was then explored numerically by creating a virtual test condition. The results obtained from the mixed-mode simulations highlight an important feature that deflagrative flame propagation regime coexists with ignition-assisted end-gas autoignition. This study also identifies a role of turbulent flow property adjacent to premixed flame front in characterizing the mixed-mode combustion. The employed hybrid combustion model was verified to perform simulations aiming at suitable range of multi-mode engine operations.

Kim, Sayop↗
DOE OSTI2021

Performance-limiting formation dynamics in mixed-halide perovskites

Wide-bandgap (WBG) mixed-halide perovskites as the front cell absorber are accomplishing perovskite-based tandem solar cells with over 29% power conversion efficiency. However, their large voltage deficits limit their ultimate performance. Only a handful of studies probe the fundamental mechanisms underlying the voltage deficits, which remain an unsolved challenge in the field. In this study, we investigate the formation dynamics and defect physics of WBG mixed-halide perovskites in contrast with their corresponding triiodide-based perovskites. Our results show that the inclusion of bromide introduced a halide homogenization process that occurs during the perovskite growth stage from an initial bromide-rich phase toward the final target stoichiometry. We further elucidated a physical model that correlates the role of bromide with the formation dynamics, defect physics, and eventual optoelectronic properties of the film. This work provides a fundamental and unique perspective toward understanding the performance-limiting factors affecting WBG mixed-halide perovskites.

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

Optimization of Annealing for WZ-Phase Removal and Densification in Sb-Doped CdSexTe1-x Solar Cells

The impact of high temperature annealing (HTA) treatments on the performance of Sb-doped CdSeTe solar cells containing a CdSe0.25Te0.75/CdTe front stack and a vapor transport (VT) deposited CdTe:Sb absorber was studied. The HTA treatment of the thermally evaporated CdSe0.25Te0.75/CdTe front stack converts the mixed-phase film into a single zinc blende structure through recrystallization of the photo-inactive wurtzite phase. Subsequently, HTA treatment of the full device stack after vapor transport deposition of CdTe:Sb absorber promotes Se-Te intermixing, reduces voids, densifies the full stack and enhances CdTe:Sb grain growth. Comprehensive characterizations revealed that the combined HTA treatments significantly improved film crystallinity, removed the WZ phase in the front stack, enhanced full-stack densification, reduced defect densities, and enhanced carrier dynamics. With HTA treatments, the open-circuit voltage (VOC) of CdSeTe:Sb devices increased from ~ 400 mV to >= 600 mV, and when combined with optimized CdCl2 treatment, VOC reached 849 mV. The net carrier concentrations (NA-ND) of representative devices were NA-ND = 1.5 x 10^15, 1.1 x 10^15, and 3.5 x 10^14 cm-3 for the no-HTA, moderate-HTA, and optimized high-VOC conditions, respectively. Since the highest VOC corresponds to the lowest apparent NA-ND, , which is similar to a Cu-doped-only CdSeTe solar cell (NA-ND ~= 2 x 10^14 cm-3), the data indicate that improved device performance does not result from increased electrically active Sb; instead, it points to structural improvement as the dominant effect of HTA. The findings demonstrate the potential of HTA treatments to improve the structural and electrical properties of CdSeXTe1-X solar cells.

14 SOLAR ENERGY↗
DOE OSTI2025

High Energy Density Physics of Inertial Confinement Fusion Ablator Materials (Final Technical Report)

The goal of this project was to conduct dynamic compression experiments and predictive simulations to reveal the fundamental high-energy-density (HED) physics of amorphous carbon. These results are essential for assessing amorphous carbon as a potential ablator material for next generation of inertial confinement fusion (ICF) capsules. We made significant progress in exploring the HED properties of amorphous carbon through experiments at Omega EP Laser and the European XFEL, in addition to billion-atom, quantum-accurate molecular dynamics (MD) simulations. Through our joint experimental and simulation program, we mapped the phase diagram of amorphous carbon, uncovering its range of metastability and identifying phase transitions to diamond and liquid carbon along the Hugoniot and at higher pressures using double shock compression pathways. Our findings indicate that amorphous carbon melts at significantly lower shock pressures than high-density carbon (diamond). However, nanocrystalline diamond nucleates across a broad range of pressures and temperatures. This emergence of the nanocrystalline microstructure during compression can negatively impact the planarity of the shock front and potentially trigger ablator/fuel mixing during Inertial Fusion Energy (IFE) applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Predictability of Seawater DMS During the North Atlantic Aerosol and Marine Ecosystem Study (NAAMES)

This work presents an overview of a unique set of surface ocean dimethylsulfide (DMS) measurements from four shipboard field campaigns conducted during the North Atlantic Aerosol and Marine Ecosystem Study (NAAMES) project. Variations in surface seawater DMS are discussed in relation to biological and physical observations. Results are considered at a range of timescales (seasons to days) and spatial scales (regional to sub-mesoscale). Elevated DMS concentrations are generally associated with greater biological productivity, although chlorophyll a (Chl) only explains a small fraction of the DMS variability (15%). Physical factors that determine the location of oceanic temperature fronts and depth of vertical mixing have an important influence on seawater DMS concentrations during all seasons. The interplay of biomass and physics influences DMS concentrations at regional/seasonal scales and at smaller spatial and shorter temporal scales. Seawater DMS measurements are compared with the global seawater DMS climatology and predictions made using a recently published algorithm and by a neural network model. The climatology is successful at capturing the seasonal progression in average seawater DMS, but does not reproduce the shorter spatial/temporal scale variability. The input terms common to the algorithm and neural network approaches are biological (Chl) and physical (mixed layer depth, photosynthetically active radiation, seawater temperature). Both models predict the seasonal North Atlantic average seawater DMS trends better than the climatology. However, DMS concentrations tend to be under-predicted and the episodic occurrence of higher DMS concentrations is poorly predicted. The choice of climatological seawater DMS product makes a substantial impact on the estimated DMS flux into the North Atlantic atmosphere. These results suggest that additional input terms are needed to improve the predictive capability of current state-of-the-art approaches to estimating seawater DMS.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

The effects of mixture preburning on detonation wave propagation

Pressure gain combustion in the form of continuous detonations can provide a significant increase in the efficiency of a variety of propulsion and energy conversion devices. In this regard, rotating detonation engines (RDEs) that utilize an azimuthally-moving detonation wave in annular systems are increasingly seen as a viable approach to realizing pressure gain combustion. However, practical RDEs that employ non- premixed fuel and oxidizer injection need to minimize losses through a number of mechanisms, including turbulence-induced shock-front variations, incomplete fuel-air mixing, and premature deflagration. In this study, a canonical stratified detonation configuration is used to understand the impact of preburning on detonation efficiency. It was found that heat release ahead of the detonation wave leads to weaker shock fronts, delayed combustion of partially-oxidized fuel-air mixture, and non-compact heat release. Furthermore, large variations in wave speeds were observed, which is consistent with wave behavior in full-scale RDEs. Peak pressures in the compression region or near triple points were considerably lower than the theoretically-predicted values for ideal detonations. Analysis of the detonation structure indicates that this deflagration process is parasitic in nature, reducing the detonation efficiency but also leading to heat release far behind the wave that cannot directly strengthen the shock wave. As a result, this parasitic combustion leads to commensal combustion (heat release far downstream of the wave), indicating that it is the root cause of combustion efficiency losses.

42 ENGINEERING↗
DOE OSTI2021

Numerical investigation of mass flow rate effects on multiplicity of detonation waves within a H 2 /Air rotating detonation combustor

This paper presents results from numerical simulations of a non-premixed hydrogen-air rotating detonation combustor with radial injection. The fuel and air mass flow rate are varied in order to hold a unity global equivalence ratio. The calculations show that multiple detonation waves co-exist when the mass flow rate is increased. Conditional statistics of the detonation structure and combustion processes suggest similarities across co-existing waves. Quantification of the injection response to the rotation of a detonation indicates that at higher flow rate the refill time is short enough to allow for a quick and well mixed composition prior to the new front passage. Details of the combustion characteristics are analyzed. Finally, the results elucidate the correlation between initial injection conditions and detonation multiplicity on the overall physics within the combustor.

08 HYDROGEN↗