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DOE OSTI2021

Permafrost Promotes Shallow Groundwater Flow and Warmer Headwater Streams

Abstract The presence of permafrost influences the flow paths of water through Arctic landscapes and thereby has the potential to impact stream discharge and thermal regimes. Observations from 11 headwater streams in Alaska showed that July water temperatures were higher in catchments with more near‐surface permafrost. We apply a fully coupled cryohydrology model to investigate if the impact of permafrost on flow path depth could cause the same pattern in temperatures of groundwater discharging from hillslopes to streams. The model simulates surface energy and water balances, snow, and subsurface water and energy balances for two‐dimensional hillslope model cases with varying permafrost extent. We find that hillslopes with continuous permafrost have more shallow flow paths and twice as high rates of evapotranspiration, compared to hillslopes with no permafrost. For our simulated cases, 6.7% of the horizontal water flux moves through the top organic soil layers when there is continuous permafrost, while only 0.5% moves through organic layers without permafrost. The deeper flow paths in permafrost‐free simulations buffer seasonal temperature extremes, so that summer groundwater discharge temperatures are highest with continuous permafrost. Our results suggest that permafrost thawing alters groundwater flow paths and can lead to decreases in summer stream temperatures and reductions in evapotranspiration in headwater catchments. These changes are of potential importance for stream biotic components of ecosystems, however, the full impact remains unknown.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Medium-Scale Methanol Pool Fire Model Validation

In this work, medium scale (30 cm diameter) methanol pool fires were simulated using the latest fire modeling suite implemented in Sierra/Fuego, a low Mach number multiphysics reacting flow code. The sensitivity of model outputs to various model parameters was studied with the objective of providing model validation. This work also assesses model performance relative to other recently published large eddy simulations (LES) of the same validation case. Two pool surface boundary conditions were simulated. The first was a prescribed fuel mass flux and the second used an algorithm to predict mass flux based on a mass and energy balance at the fuel surface. Gray gas radiation model parameters (absorption coefficients and gas radiation sources) were varied to assess radiant heat losses to the surroundings and pool surface. The radiation model was calibrated by comparing the simulated radiant fraction of the plume to experimental data. The effects of mesh resolution were also quantified starting with a grid resolution representative of engineering type fire calculations and then uniformly refining that mesh in the plume region. Simulation data were compared to experimental data collected at the University of Waterloo and the National Institute of Standards and Technology (NIST). Validation data included plume temperature, radial and axial velocities, velocity temperature turbulent correlations, velocity velocity turbulent correlations, radiant and convective heat fluxes to the pool surface, and plume radiant fraction. Additional analyses were performed in the pool boundary layer to assess simulated flame anchoring and the effect on convective heat fluxes. This work assesses the capability of the latest Fuego physics and chemistry model suite and provides additional insight into pool fire modeling for nonluminous, non-sooting flames.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Shifts in Evapotranspiration Components During Heatwaves Alter Surface Cooling

Heatwave events significantly alter ecosystem water and energy balance and are often accompanied by extreme surface temperatures. Understanding how surface temperatures during such events are regulated by soil evaporation (E) and vegetation transpiration (T) remains limited due to challenges in partitioning total evapotranspiration (ET). Here, high-frequency turbulence methods are used to partition observed ET at 32 National Ecological Observatory Network sites across the contiguous United States. Heatwaves were defined as at least three consecutive days with daily maximum air temperature exceeding the site-specific 90th percentile of the 2019–2021 record. Across 268 identified events, the T/ET ratio decreased by 32% ± 16% relative to the non-heatwave baseline of 0.65, with greater reductions at lower biomass sites. The T/ET ratio was typically suppressed below non-heatwave conditions during the early and middle stages of the heatwave (first two-thirds of event duration), but was on average higher than non-heatwave baseline levels during late stages (final third) due to extremely low soil evaporation. Of the studied heatwaves, 71% of these had surface temperatures above 38°C in their late stage; however, heatwaves sustaining higher evaporation fluxes (upper tertile of observed fluxes) during the late stage were associated with relative surface temperature anomalies that were on average 45% lower than those of heatwaves with lower evaporation fluxes (lower tertile). The commensurate surface cooling induced by higher transpiration was only 2% during heatwaves, suggesting that transpiration has a limited ability to mitigate extreme surface temperatures. This study allows for improved prediction of ecosystem feedbacks under extreme thermal stress.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Multistage Surface-Heated Vacuum Membrane Distillation Process Enables High Water Recovery and Excellent Heat Utilization: A Modeling Study

Surface-heated membrane distillation (MD) enhances the energy efficiency of desalination by mitigating temperature polarization (TP). However, systematic investigations of larger scale, multistage, surface-heated MD system with high water recovery and heat recycling are limited. Here, we explore the design and performance of a multistage surface-heated vacuum MD (SHVMD) with heat recovery through a comprehensive finite difference model. In this process, the latent heat of condensation is recovered through an internal heat exchanger (HX) using the retentate from one stage as the condensing fluid for the next stage and an external HX using the feed as the condensing fluid. Model results show that surface heating enhances the performance compared to conventional vacuum MD (VMD). Specifically, in a six-stage SHVMD process, 54.44% water recovery and a gained output ratio (GOR) of 3.28 are achieved with a surface heat density of 2000 W m –2 , whereas a similar six-stage VMD process only reaches 18.19% water recovery and a GOR of 2.15. Mass and energy balances suggest that by mitigating TP, surface heating increases the latent heat trapped in vapor. The internal and external HXs capture and reuse the additional heat, which enhances the GOR values. We show for SHVMD that the hybrid internal/external heat recovery design can have GOR value 1.44 times higher than that of systems with only internal or external heat recovery. Furthermore, by only increasing six stages to eight stages, a GOR value as high as 4.35 is achieved. The results further show that surface heating can reduce the energy consumption of MD for brine concentration. As a result, the multistage SHVMD technology exhibits a promising potential for the management of brine from industrial plants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Pore-Scale Dynamics of Liquid CO2–Water Displacement in 2D Axisymmetric Porous Micromodels Under Strong Drainage and Weak Imbibition Conditions: High-Speed μPIV Measurements

Resolving pore-scale transient flow dynamics is crucial to understanding the physics underlying multiphase flow in porous media and informing large-scale predictive models. Surface properties of the porous matrix play an important role in controlling such physics, yet interfacial mechanisms remain poorly understood, in part due to a lack of direct observations. This study reports on an experimental investigation of the pore-scale flow dynamics of liquid CO 2 and water in two-dimensional (2D) circular porous micromodels with different surface characteristics employing high-speed microscopic particle image velocimetry (μPIV). The design of the micromodel minimized side boundary effects due to the limited size of the domain. The high-speed μPIV technique resolved the spatial and temporal dynamics of multiphase flow of CO 2 and water under reservoir-relevant conditions, for both drainage and imbibition scenarios. When CO 2 displaced water in a hydrophilic micromodel (i.e., drainage), unstable capillary fingering occurred and the pore flow was dominated by successive pore-scale burst events (i.e., Haines jumps). When the same experiment was repeated in a nearly neutral wetting micromodel (i.e., weak imbibition), flow instability and fluctuations were virtually eliminated, leading to a more compact displacement pattern. Energy balance analysis indicates that the conversion efficiency between surface energy and external work is less than 30%, and that kinetic energy is a disproportionately smaller contributor to the energy budget. This is true even during a Haines jump event, which induces velocities typically two orders of magnitude higher than the bulk velocity. These novel measurements further enabled direct observations of the meniscus displacement, revealing a significant alteration of the pore filling mechanisms during drainage and imbibition. While the former typically featured burst events, which often occur only at one of the several throats connecting a pore, the latter is typically dominated by a cooperative filling mechanism involving simultaneous invasion of a pore from multiple throats. This cooperative filling mechanism leads to merging of two interfaces and releases surface energy, causing instantaneous high-speed events that are similar, yet fundamentally different from, burst events. Finally, pore-scale velocity fields were statistically analyzed to provide a quantitative measure of the role of capillary effects in these pore flows.

Li, Yaofa↗

DOE OSTI2024

Facile Synthesis of Rhodium‐Based Nanocrystals in a Metastable Phase and Evaluation of Their Thermal and Catalytic Properties

Abstract Controlling the polymorphism of metal nanocrystals is a promising strategy for enhancing properties and discovering new phenomena. However, previous studies on Rh nanocrystals have focused on their thermodynamically stable face‐centered‐cubic (fcc) phase. Herein, a facile synthesis of Rh‐based nanocrystals featuring the metastable hexagonal close‐packed (hcp) phase is reported by using Ru seeds in their native hcp phase to template the deposition of Rh atoms. The success of such phase‐controlled synthesis relies on the templating effect promoted by the small lattice mismatch between Ru and Rh and the slow dropwise titration of the precursor at an elevated temperature, ensuring the layer‐by‐layer growth mode and thus the formation of a conformal hcp‐Rh shell. Faster injection rate of Rh(III) precursor leads to the formation of a rough Rh shell in the conventional fcc phase due to accelerated reaction kinetics. Considering both thermodynamic and kinetic aspects of this system, the hcp‐Rh phase is favored when the low surface energy from smooth overlayers balances the high bulk energy of the metastable phase, achieved through tight control of reaction rates and deposition patterns. These Ru hcp @Rh hcp core–shell nanocrystals demonstrate thermal stability up to 400 °C, while exhibiting higher catalytic activity toward ethanol oxidation reaction compared to Ru hcp @Rh fcc counterparts.

Nguyen, Quynh N.↗

DOE OSTI2020

Recent land cover changes in the Southwestern US lead to an increase in surface temperature

The increase in large-scale land cover change (LCC) in recent decades, particularly in response to climate-driven disturbances, has potential to impact local and regional changes in climate due to modification of carbon sources and sinks, albedo, surface roughness and energy fluxes. Using observational data, we predict the impact of two of the most extensive LCCs occurring in the Southwestern US: drought-induced tree mortality and shrub encroachment into grasslands, on surface temperature. We developed a new energy balance method that extracts the biophysical responses to environmental conditions, to predict how structural changes in albedo, surface roughness and canopy conductance following LCC will alter surface temperature. This method allows us not only to explain the observed differences in surface temperature between two non-adjacent study sites with different environmental conditions, but also to separate the contribution of biophysical and non-biophysical properties to surface temperature. Our results suggest that changes in biophysical properties due to shrub encroachment and tree mortality in the Southwestern US (independent of changes in other environmental properties) can potentially lead to an increase in midday surface temperature (11AM to 2PM) of 1 to 2 degrees Celsius, comparable to changes in surface temperature following deforestation. Although the average surface temperature increase in response to both shrub encroachment and tree mortality is similar, the biophysical properties driving the temperature change are different in each scenario. Change in aerodynamic conductance following tree mortality is the largest contributor to heating, while reduced albedo and canopy conductance drive the increase in surface temperature following shrub encroachment. Finally, we also show how this increase in daytime surface temperature could be further intensified with future climate, especially with the expected reduction in soil water availability in the Southwest.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Is There a Scalar Atmospheric Surface Layer Within a Convective Boundary Layer? Implications for Flux Measurements

Top‐down entrainment shapes the vertical gradients of sensible heat, latent heat, and CO 2 fluxes, influencing the interpretation of eddy covariance (EC) measurements in the unstable atmospheric surface layer (ASL). Using large eddy simulations for convective boundary layer flows, we demonstrate that decreased temperature gradients across the entrainment zone increase entrainment fluxes by enhancing the entrainment velocity, amplifying the asymmetry between top‐down and bottom‐up flux contributions. These changes alter scalar flux profiles, causing flux divergence or convergence and leading to the breakdown of the constant flux layer assumption (CFLA) in the ASL. As a result, EC‐measured fluxes either underestimate or overestimate “true” surface fluxes during divergence or convergence phases, contributing to energy balance non‐closure. The varying degrees of the CFLA breakdown are a fundamental cause for the non‐closure issue. These findings highlight the underappreciated role of entrainment in interpreting EC fluxes, addressing non‐closure, and understanding site‐to‐site variability in flux measurements.

eddy covariance fluxes of scalars↗

DOE OSTI2023

Climate cooling benefits of cellulosic bioenergy crops from elevated albedo

Abstract Changes in land surface albedo can alter ecosystem energy balance and potentially influence climate. We examined the albedo of six bioenergy cropping systems in southwest Michigan USA: monocultures of energy sorghum ( Sorghum bicolor ), switchgrass ( Panicum virgatum L.), and giant miscanthus ( Miscanthus × giganteus) , and polycultures of native grasses, early successional vegetation, and restored prairie. Direct field measurements of surface albedo ( α s ) from May 2018 through December 2020 at half‐hourly intervals in each system quantified the magnitudes and seasonal differences in albedo (∆ α ) and albedo‐induced radiative forcing (RF ∆ α ). We used a nearby forest as a historical native cover type to estimate reference albedo and RF ∆ α change upon original land use conversion, and a continuous no‐till maize ( Zea mays L .) system as a contemporary reference to estimate change upon conversion from annual row crops. Annually, α s differed significantly ( p < 0.05) among crops in the order: early successional (0.288 ± 0.012SE) >> miscanthus (0.271 ± 0.009) ≈ energy sorghum (0.270 ± 0.010) ≥ switchgrass (0.265 ± 0.009) ≈ restored prairie (0.264 ± 0.012) > native grasses (0.259 ± 0.010) > maize (0.247 ± 0.010). Reference forest had the lowest annual α s (0.134 ± 0.003). Albedo differences among crops during the growing season were also statistically significant, with growing season α s in perennial crops and energy sorghum on average ~20% higher (0.206 ± 0.003) than in no‐till maize (0.184 ± 0.002). Average non‐growing season (NGS) α s (0.370 ± 0.020) was much higher than growing season α s (0.203 ± 0.003) but these NGS differences were not significant. Overall, the original conversion of reference forest and maize landscapes to perennials provided a cooling effect on the local climate (RF αMAIZE : −3.83 ± 1.00 W m −2 ; RF αFOREST : −16.75 ± 3.01 W m −2 ). Significant differences among cropping systems suggest an additional management intervention for maximizing the positive climate benefit of bioenergy crops, with cellulosic crops on average ~9.1% more reflective than no‐till maize, which itself was about twice as reflective as the reference forest.

Lei, Cheyenne↗

DOE OSTI2024

The Water Balance Representation in Urban‐PLUMBER Land Surface Models

Abstract Urban Land Surface Models (ULSMs) simulate energy and water exchanges between the urban surface and atmosphere. However, earlier systematic ULSM comparison projects assessed the energy balance but ignored the water balance, which is coupled to the energy balance. Here, we analyze the water balance representation in 19 ULSMs participating in the Urban‐PLUMBER project using results for 20 sites spread across a range of climates and urban form characteristics. As observations for most water fluxes are unavailable, we examine the water balance closure, flux timing, and magnitude with a score derived from seven indicators expecting better scoring models to capture the latent heat flux more accurately. We find that the water budget is only closed in 57% of the model‐site combinations assuming closure when annual total incoming fluxes (precipitation and irrigation) fluxes are within 3% of the outgoing (all other) fluxes. Results show the timing is better captured than magnitude. No ULSM has passed all water balance indicators for any site. Models passing more indicators do not capture the latent heat flux more accurately refuting our hypothesis. While output reporting inconsistencies may have negatively affected model performance, our results indicate models could be improved by explicitly verifying water balance closure and revising runoff parameterizations. By expanding ULSM evaluation to the water balance and related to latent heat flux performance, we demonstrate the benefits of evaluating processes with direct feedback mechanisms to the processes of interest.

Jongen, H. J.↗

DOE OSTI2021

Factors affecting the reactivity of slag at early and late ages

This study investigates the difference between the reactivity of slag in NaOH solution (w/s = 100) and in cement paste (w/b = 0.4). The reactivity of slag is much higher in NaOH solution than in cement paste. When the NaOH solution is saturated with portlandite, the rate of reaction of slag decreases to approach that in cement paste. This suggests that the slower reaction of slag in cement paste might be due to the presence of calcium ions released by the clinker phases. At 28 days, relative humidity measurements indicate that water is only present in pores less than 6 nm. Above 6 nm, hydration cannot take place due to the lack of water. From a thermodynamic point of view, the small size of water filled pores may slow down the slag reaction due to the high concentration of species in solution required for hydrate growth to balance the increase of the surface energy.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Airborne Measurements of Scale‐Dependent Latent Heat Flux Impacted by Water Vapor and Vertical Velocity Over Heterogeneous Land Surfaces During the CHEESEHEAD19 Campaign

Abstract The water vapor transport associated with latent heat flux (LE) in the planetary boundary layer (PBL) is critical for the atmospheric hydrological cycle, radiation balance, and cloud formation. The spatiotemporal variability of LE and water vapor mixing ratio ( r v ) are poorly understood due to the scale‐dependent and nonlinear atmospheric transport responses to land surface heterogeneity. Here, airborne in situ measurements with the wavelet technique are utilized to investigate scale‐dependent relationships among LE, vertical velocity ( w ) variance (), and r v variance () over a heterogeneous surface during the Chequamegon Heterogeneous Ecosystem Energy‐balance Study Enabled by a High‐density Extensive Array of Detectors 2019 (CHEESEHEAD19) field campaign. Our findings reveal distinct scale distributions of LE, , and at 100 m height, with a majority scale range of 120 m–4 km in LE, 32 m–2 km in , and 200 m–8 km in . The scales are classified into three scale ranges, the turbulent scale (8–200 m), large‐eddy scale (200 m–2 km), and mesoscale (2–8 km) to evaluate scale‐resolved LE contributed by and . The large‐eddy scale in PBL contributes over 70% of the monthly mean total LE with equal parts (50%) of contributions from and . The monthly temporal variations mainly come from the first two major contributing classified scales in LE, , and . These results confirm the dominant role of the large‐eddy scale in the PBL in the vertical moisture transport from the surface to the PBL, while the mesoscale is shown to contribute an additional ∼20%. This analysis complements published scale‐dependent LE variations, which lack detailed scale‐dependent vertical velocity and moisture information.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces

Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way and, therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational self-consistent field theory fails. One of their most prominent applications in quantum chemistry is the exploration of potential energy surfaces. This includes the optimization of molecular geometries, such as equilibrium geometries and conical intersections and on-the-fly photodynamics simulations, both of which depend heavily on the ability of the method to properly explore the potential energy surface. Because such applications require nuclear gradients and derivative couplings, the availability of analytical nuclear gradients greatly enhances the scope of quantum chemical methods. This review focuses on the developments and advances made in the past two decades. A detailed account of the analytical nuclear gradient and derivative coupling theories is presented. Emphasis is given to the software infrastructure that allows one to make use of these methods. Notable applications of multireference electron correlation methods to chemistry, including geometry optimizations and on-the-fly dynamics, are summarized at the end followed by a discussion of future prospects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Mesoscale Organization in Cumulus-Coupled Stratocumulus

Marine cloud systems cover a substantial portion of the world’s oceans. Most of these clouds form relatively close to the ocean surface, typically within one to two kilometers, a region referred to by meteorologists as the marine boundary layer. They are composed predominantly of liquid water, although ice particles can occur in mid- and high-latitude marine clouds during winter. In satellite imagery, these clouds appear bright against the darker ocean surface below, reflecting a large fraction of incoming sunlight back into space that would otherwise warm the ocean. Because marine boundary layer clouds cover such an extensive area of the ocean, they exert a significant influence on Earth’s overall transfer of solar energy absorbed by the surface and thermal energy emitted to space, a balance known as the planetary radiation budget. Marine boundary layer clouds are typically thin, and their formation and dissipation depend on a delicate balance between processes acting at the ocean surface below and the warm, dry air above. They are notoriously difficult to simulate accurately in weather forecast models, which often produce too few marine low clouds in midlatitudes and clouds in tropical regions that are excessively bright, meaning they reflect too much solar radiation. The marine boundary layer is frequently characterized by widespread overcast cloud cover that often transitions from a continuous, single-layer deck to more broken cloud fields toward the tropics. These transitions typically proceed through an intermediate stage in which shallow, broken clouds form beneath the overlying stratiform cloud deck. Once broken clouds develop below the overcast, they frequently self-organize into cloud clusters known as marine boundary layer convective complexes (MBLCCs), although the mechanisms governing the formation and organization of MBLCCs remain poorly understood. Accurately representing these transitions in long-range weather forecast models is essential because they influence the properties of air masses advected over the continental United States and Europe, and they become increasingly important for forecasts on seasonal and longer timescales. We employed two complementary approaches to investigate the processes controlling MBLCCs and their impact on marine cloud cover. Long-term observations from the U.S. Department of Energy’s Eastern North Atlantic (ENA) Observatory provided a unique dataset that allowed us to characterize fundamental properties of MBLCCs, including their typical size and frequency of occurrence. These observations were combined with high-resolution numerical simulations performed on supercomputers to examine the evolution of MBLCCs during cold-air outbreaks over the ENA region.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Long-term shifts in feedbacks among glacier surface change, melt generation and runoff, McMurdo Dry Valleys, Antarctica

Glaciers of the McMurdo dry valleys (MDVs) Antarctica are the main source of streamflow in this polar desert. Because summer air temperatures hover near 0°C small changes in the energy balance strongly affect meltwater generation. In this work, we demonstrate that increased surface roughness, which alters the turbulent transfer of energy between the ice surface and atmosphere, yields a detectable increase in meltwater runoff. At low elevations on the glaciers, basin-like topography became significantly rougher over 13 years between repeat lidar surveys, yielding greater melt. In contrast, the smoother ice at higher elevation exhibited no detectable change in roughness. We pose a conceptual model of the cycle of glacier surface change as a result of climate forcing whereby glacier surfaces transition from being dominated by sublimation to becoming increasingly melt-dominated, which is reversible under prolonged cool periods. This research advances our understanding of warm season effects on polar glaciers.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Greater committed warming after accounting for the pattern effect

Our planet’s energy balance is sensitive to spatial inhomogeneities in sea surface temperature and sea ice changes, but this is typically ignored in climate projections. Here, we show the energy budget during recent decades can be closed by combining changes in effective radiative forcing, linear radiative damping and this pattern effect. The pattern effect is of comparable magnitude but opposite sign to Earth’s net energy imbalance in the 2000s, indicating its importance when predicting the future climate on the basis of observations. Additionally, after the pattern effect is accounted for, the best-estimate value of committed global warming at present-day forcing rises from 1.31 K (0.99–2.33 K, 5th–95th percentile) to over 2 K, and committed warming in 2100 with constant long-lived forcing increases from 1.32 K (0.94–2.03 K) to over 1.5 K, although the magnitude is sensitive to sea surface temperature dataset. Further constraints on the pattern effect are needed to reduce climate projection uncertainty.

58 GEOSCIENCES↗

DOE OSTI2021

Exploring Sources of Surface Bias in HRRR Using New York State Mesonet

In recent years, there has been increasing demand for applications of short-term forecasting of renewable energy potential and assessments of the likelihood of extreme weather events using the High-Resolution Rapid Refresh (HRRR) model. Examining the biases in the newest version of HRRR is necessary to promote further model development. Using data from one of the most comprehensive and dense monitoring networks, New York State Mesonet (NYSM), we evaluate the HRRR version 3 meteorological fields for an entire year. In this work, the land-atmosphere-cloud coupling system is evaluated as an integrated whole. We investigate the physical processes influencing the soil hydrological balance and the thermodynamic interactions, from surface fluxes up to the level of boundary layer convection from both temporal (seasonal and diurnal) and spatial perspectives. Results show that the model 2 m temperature and humidity biases are seasonally dependent, with warm and dry bias present during the warm season, and an extreme nocturnal cold bias in winter. The summer warm bias includes both a land-surface-induced bias and a cloud-induced bias. Inaccurate representation of energy partition and soil hydrological process across different land use types as well as a hydrological bias in describing spring snowmelt are identified as the main source of the land-surface-induced bias. A feedback loop linking cloud presence, flux changes, and temperature contributes to the cloud-induced bias. The positive solar radiation bias increases from clear sky to overcast sky conditions. The most significant bias occurs during overcast and thick cloud conditions associated with frontal passage and thunderstorms.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

A physics-driven Σ-Y atomization model for heavy-duty engine simulations

The atomization of a liquid jet is a multi-scale and multi-physics problem of interest for many engineering applications. Particularly, it drives the fuel-oxidizer mixing and dictates the efficiency of combustion engines. High-fidelity multi-phase simulations remain challenging due to the excessive computational cost required to capture all the atomization scales. Thus, atomization models are necessary to represent sub-grid liquid structures. Here, in this work, a modified Σ-Y model in the context of Eulerian-Lagrangian Spray Atomization (ELSA) is used to transport the surface area density of the spray. The model's predictive performance is assessed under various operating conditions relevant to heavy-duty engines using the Engine Combustion Network (ECN) Spray C and Spray D research-grade injectors. The classic droplet collision formulation of the Σ-Y model alone does not replicate the response of the measured spray surface area to changes in injector, ambient pressure, and injection pressure, requiring individual tuning of the model's parameters. Instead, a transition between dense and dilute spray breakup mechanisms is proposed in terms of the average droplet spacing. The collision breakup mechanism represents the dilute spray, whereas the droplet size in the dense spray is driven by a competition between the integral scale of turbulence and the balance between the turbulent kinetic energy and the surface energy of the droplets. Such an approach minimizes the requirements for model tuning. Moreover, the role of the constants of a compressible standard k-ε RANS model is assessed in the injector's internal flow and external spray simulation framework, and an updated set is proposed. The results are validated against x-ray radiography and Ultra-Small Angle X-ray Scattering (USAXS) data and highlight the predictive capabilities of the proposed physics-driven Σ-Y model, which is compatible with engine simulation turnaround times.

42 ENGINEERING↗