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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Filling the Gaps: A Bayesian Mixture Model for Imputing Missing Soil Water Content Data

ABSTRACT Soil water content (SWC) data are central to evaluating how soil moisture varies over time and space and influences critical plant and ecosystem functions, especially in water‐limited drylands. However, sensors that record SWC at high frequencies often malfunction, leading to incomplete timeseries and limiting our understanding of dryland ecosystem dynamics. We developed an analytical approach to impute missing SWC data, which we tested at six eddy flux tower sites along an elevation gradient in the southwestern United States. We impute missing data as a mixture of linearly interpolated SWC between the observed endpoints of a missing data gap and SWC simulated by an ecosystem water balance model (SOILWAT2). Within a Bayesian framework, we allowed the relative utility (mixture weight) of each component (linearly interpolated vs. SOILWAT2) to vary by depth, site and gap characteristics. We explored “fixed” weights versus “dynamic” weights that vary as a function of cumulative precipitation, average temperature, and time since the start of the gap. Both models estimated missing SWC data well ( R 2 = 0.70–0.88 vs. 0.75–0.91 for fixed vs. dynamic weights, respectively), but the utility of linearly interpolated versus SOILWAT2 values depended on site and depth. SOILWAT2 was more useful for more arid sites, shallower depths, longer and warmer gaps and gaps that received greater precipitation. Overall, the mixture model reliably gap‐fills SWC, while lending insight into processes governing SWC dynamics. This approach to impute missing data could be adapted to accommodate more than two mixture components and other types of environmental timeseries.

Ogle, Kiona [School of Informatics, Computing, and↗
DOE OSTI2024

Quench process modeling & simulation in the heat-treatment of critical aerospace components

To manufacture light-weight, advanced metal alloy components for gas turbine engines, quench heat-treatment processes are typically used. By quenching the component from elevated tempera-tures, the alloy sometimes undergoes a solid-state phase transformation which produces special microstructures with the required, enhanced mechanical properties. However, the quenching can also lead to cracks forming in the component. Addressing the quench cracking problems adds a significant burden to the cost, schedule, and energy demand of manufacture. Currently, optimizing the quench process to mitigate or avoid the cracking is performed largely by trial-and-error, relying heavily on costly experimental (thermocouple) trials to understand the local thermal gradients which cause the cracks to form. In this first part (Phase 1) of the work, high-performance computing is employed to establish the ability of modern CFD (computational fluid dynamics) to alleviate or wholly replace the experimental quenching trials by virtual testing. A baseline CFD model is defined and its accuracy established to be comparable to (and which usually exceeds) the accuracy of existing HTC (heat-transfer correlation) based simulation methods of quenching. As a first-principles based approach, “calibration” of the Baseline CFD model is independent of the quench process itself, but instead relies on the accuracy of the underlying (modeled), generic two-phase fluid processes which cannot be currently resolved by CFD for large, industrial-scale cases. A novel, high-fidelity DNS capability has been developed and verified to examine and further improve upon the mean-field closure submodels on which the Baseline CFD approach is based.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Design, Analysis, and Experimental Testing of Hydrogen Lean Direct Injection Nozzles at Elevated Pressure

Abstract There are many challenges of commissioning a hydrogen combustor into future gas turbine engines; especially regarding achieving emissions goals. Previously, Escudero et al. and Tran et al. conducted a study to adapt the liquid fuel Lean Direct Injection (LDI) concept from Jet-A to gaseous natural gas-hydrogen blends and pure hydrogen [1], [2]. Experimental data was collected at atmospheric conditions using a Box Behnken design of experiments. The design of experiments suggested that biasing the air split in favor of the inner air circuit and increasing the swirl strength of this inner air passage resulted in improved NOx emissions, while the inverse was true for stability, which was quantified by studying the lean blowoff point (LBO) [1], [2]. The trends revealed by the original experiment [1], [2] provided a design direction for further iterations of the experimental hardware. The study presented herein describes the further investigation of such LDI injectors through experimental methods and computational fluid dynamic (CFD) simulations at atmospheric conditions, which were used to identify potential flow behaviors driving enhanced emissions performance. Further evaluation of select injectors from both studies was then conducted at elevated pressures up to 6 atmospheres. The results from both experiments are presented in this study, which include flame observations, emissions measurements, and operational challenges. NOx emissions results are reported on a volume basis in ppmvd corrected to 15% O2 and corrected for fuel. A predictive model for relating NOx emissions to test conditions at atmospheric conditions show high significance to adiabatic flame temperature while little to no significance to fuel composition for the best performing configurations. The results illustrate the connection between atmospheric testing and testing elevated pressures. The design direction indicated by the initial tests and CFD results in promising configurations for implementation into a Multi-point LDI array.

08 HYDROGEN↗
DOE OSTI2026

Significant Rural Contributions to Severe Coastal Urban Flooding Through Flow Connectivity

Coastal cities are increasingly threatened by hurricane-induced compound flooding. However, the relative contributions of rainfall-surge interactions and other flood drivers, such as runoff from surrounding rural and local impervious areas, in shaping urban flooding remain unclear. Here, we use a multi-scale Earth system modeling framework to disentangle the contributions of diverse flooding drivers. The results show that urban flooding is primarily affected by topographic factors (low elevation, flat slopes, and localized flow constrictions), rather than increased runoff from their impervious surfaces. Importantly, runoff from rural areas contributes more to severely flooded urban areas with inundation depth exceeding 1.7 m than local runoff. Although rainfall–surge interactions and sea-level rise exacerbate inundation along the coastline, over 90% of the compounding effects are absorbed by wetlands. By resolving flooding processes across scales and components, this study emphasizes the role of runoff from surrounding rural areas in shaping zones of severe urban flooding.

58 GEOSCIENCES↗
DOE OSTI2024

Reactive transport modeling of the Aquifer Thermal Energy Storage (ATES) system at Stockton University, New Jersey during seasonal operations

Hydrogeochemical processes associated with Aquifer Thermal Energy Storage (ATES) operations can often impact the system performance owing to mineral precipitation either at the wellbore or in the aquifer owing to changes in temperature and fluid disequilibria. Although failure of ATES systems due to mineral precipitation ("fouling") is common, predictive reactive-transport models have rarely been applied to plan their design and operation. Here, the objective of this study is to develop a reactive-transport model by coupling thermal, hydrological, and chemical (THC) processes to evaluate effects of introduced atmospheric oxygen on water chemistry, mineral precipitation/dissolution, porosity, and permeability changes associated with an ATES system at Stockton University (New Jersey, USA). The THC model builds on a Thermal-Hydrological-Mechanical (THM) model of the site that evaluated system failure owing to possible fracturing in the caprock or around the wellbore. The causes of the system failure are not known – potential causes include hydraulic fracturing owing to elevated pump pressures that took place, a flow pathway created by one of the boreholes, or a pre-existing natural hydrologic connection between the upper unconfined aquifer and the ATES aquifer, any of which could have led to oxygenated water entering the reservoir and causing the observed Fe-oxide fouling on well screens. The THC model is used to evaluate some of the hypotheses and observations regarding system failure owing to geochemical processes. The reactive-transport code TOUGHREACT V4 was used to model the THC processes during seasonal heating and cooling operations at the Stockton ATES site over 6 years of operation. In the THC simulations, the primary effects on geochemistry were observed when the injection water is saturated with atmospheric oxygen. Simulations show greater precipitation of goethite near the cold wells as compared to the warm wells. Although volume fractions of Fe-hydroxides were relatively small, the model was aimed at processes in the aquifer at the scale of meters and larger rather than at the scale of mm or cm (i.e., a well screen). Kaolinite is the dominant precipitating phase, also around the cold wells. Illite dissolves near the cold wells and precipitates near the warm wells. There is a net decrease in the porosity near the cold wells and increase near the warm wells, although a slight amount of thermal contraction near the cold wells and expansion near the warm wells is responsible for a significant proportion of the porosity change. Owing to the coarse discretization of the numerical grid near the wells (compared to the screen thickness) the magnitude of permeability changes at the wellbore are likely underestimated. The reactive transport model in this study can be used for characterization of aquifers, optimizing the operational parameters (temperature, pressure, pH etc.), and planning of mitigation strategies for ATES systems.

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

Exploring Hydrologic Model Process Connectivity at the Continental Scale Through an Information Theory Approach

Exploring water fluxes between hydrological model (HM) components is essential to assess and improve model realism. Many classical metrics for HM diagnosis rely solely on streamflow and hence provide limited insights into model performance across processes. This study applies an information theory measure known as “transfer entropy” (TE) to systematically quantify the transfer of information among major HM components. To test and demonstrate the benefits of TE, we use the Framework for Understanding Structural Errors (FUSE) model to mimic and compare four commonly used HM structures, VIC, PRMS, SACRAMENTO, and TOPMODEL, across 671 catchments spanning a variety of hydrologic regimes in the conterminous United States. We explore connections between HM components and catchment landscape characteristics (e.g., climate, topography, soil, and vegetation) and characterize their nonlinear associations using distance correlation and Spearman correlation coefficients. Our results indicate that while the information transferred from precipitation to runoff is similar across model structures (likely as a result of calibration), the information transferred among other components can vary significantly from a FUSE structure to another. We find that aridity, precipitation duration and frequency, snow fraction, mean elevation, forest area, and leaf area index are often significantly associated with TE between the main HM components. Here, we propose that the presence of meaningful nonlinear associations can be used to diagnose process representation in HMs. Our results highlight the necessity to enhance the conventional streamflow-only calibration approach for a more realistic representation of water dynamics in the models.

large-sample hydrology↗
DOE OSTI2023

Report on FY 2023 Research and Development on Specially Designed Creep-fatigue Experiments on Alloy 617 in Support of Improving Creep-fatigue Evaluation Approaches

Experimental and numerical studies in support of developing the integrated Elastic–Perfectly Plastic (EPP) plus Simplified Model Test (SMT) design methodology, referred to as the EPP+SMT method, continued in FY 2023. This report focuses on the methods for extrapolating the EPP+SMT creep-fatigue life curves at long hold times and low strain ranges at elevated temperatures. In this work, the available uniaxial creep-fatigue failure data on Alloy 617 at temperatures of 950°C and 850°C were analyzed to provide a guidance on the development of the extrapolation method and the creep-fatigue failure criteria. A viscoplastic constitutive model for Alloy 617 was adopted to extrapolate the mechanical responses to low strain ranges and long hold times. A set of design curves of Alloy 617 at temperatures of 950°C, 850°C, and 800°C with tensile hold times of 1 hr, 100 hr, and 1,000 hr are developed. Furthermore, creep-fatigue testing on two notch specimen geometries, shallow-notch and sharp V-notch, on Alloy 617 was performed 950°C to understand the multiaxial stress relaxation behavior. The experimental and numerical results on the notch specimens were compared with those on the standard uniaxial smooth bar specimens. The effect of multi-axial stress state combined with elastic follow-up on the stress relaxation behavior was investigated in this report.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Evaluation of Plasma Phosphorylated Tau217 for Differentiation Between Alzheimer Disease and Frontotemporal Lobar Degeneration Subtypes Among Patients With Corticobasal Syndrome

Plasma phosphorylated tau217 (p-tau217), a biomarker of Alzheimer disease (AD), is of special interest in corticobasal syndrome (CBS) because autopsy studies have revealed AD is the driving neuropathology in up to 40% of cases. This differentiates CBS from other 4-repeat tauopathy (4RT)–associated syndromes, such as progressive supranuclear palsy Richardson syndrome (PSP-RS) and nonfluent primary progressive aphasia (nfvPPA), where underlying frontotemporal lobar degeneration (FTLD) is typically the primary neuropathology. To validate plasma p-tau217 against positron emission tomography (PET) in 4RT-associated syndromes, especially CBS. This multicohort study with 6, 12, and 24-month follow-up recruited adult participants between January 2011 and September 2020 from 8 tertiary care centers in the 4RT Neuroimaging Initiative (4RTNI). All participants with CBS (n = 113), PSP-RS (n = 121), and nfvPPA (n = 39) were included; other diagnoses were excluded due to rarity (n = 29). Individuals with PET-confirmed AD (n = 54) and PET-negative cognitively normal control individuals (n = 59) were evaluated at University of California San Francisco. Operators were blinded to the cohort. Plasma p-tau217, measured by Meso Scale Discovery electrochemiluminescence, was validated against amyloid-β (Aβ) and flortaucipir (FTP) PET. Imaging analyses used voxel-based morphometry and bayesian linear mixed-effects modeling. Clinical biomarker associations were evaluated using longitudinal mixed-effect modeling. Of 386 participants, 199 (52%) were female, and the mean (SD) age was 68 (8) years. Plasma p-tau217 was elevated in patients with CBS with positive Aβ PET results (mean [SD], 0.57 [0.43] pg/mL) or FTP PET (mean [SD], 0.75 [0.30] pg/mL) to concentrations comparable to control individuals with AD (mean [SD], 0.72 [0.37]), whereas PSP-RS and nfvPPA showed no increase relative to control. Within CBS, p-tau217 had excellent diagnostic performance with area under the receiver operating characteristic curve (AUC) for Aβ PET of 0.87 (95% CI, 0.76-0.98; P < .001) and FTP PET of 0.93 (95% CI, 0.83-1.00; P < .001). At baseline, individuals with CBS-AD (n = 12), defined by a PET-validated plasma p-tau217 cutoff 0.25 pg/mL or greater, had increased temporoparietal atrophy at baseline compared to individuals with CBS-FTLD (n = 39), whereas longitudinally, individuals with CBS-FTLD had faster brainstem atrophy rates. Individuals with CBS-FTLD also progressed more rapidly on a modified version of the PSP Rating Scale than those with CBS-AD (mean [SD], 3.5 [0.5] vs 0.8 [0.8] points/year; P = .005). In this cohort study, plasma p-tau217 had excellent diagnostic performance for identifying Aβ or FTP PET positivity within CBS with likely underlying AD pathology. Plasma P-tau217 may be a useful and inexpensive biomarker to select patients for CBS clinical trials.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Microstructure and properties of a high temperature Al–Ce–Mn alloy produced by additive manufacturing

An Al–10Ce-8Mn (wt%) alloy was designed and fabricated by laser powder bed fusion additive manufacturing (AM). The rapid cooling rates of the AM process produced a refined microstructure with a large fraction of reinforcing intermetallic phases. The tensile properties of the alloy were characterized in the as-fabricated state and following thermal exposure. The properties of the as-fabricated microstructure showed exceptional high-temperature performance and strength retention at elevated temperatures up to 400 °C relative to benchmark wrought Al and AM Al alloy properties. Characterization of the microstructure and thermodynamic modeling of the ternary Al–Ce–Mn system rationalized the solidification and solid-state phase transformations. Finally, analysis of the relevant strengthening mechanisms for both the as-fabricated and thermally exposed conditions was performed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Proppant embedment in coal and shale: Impacts of stress hardening and sorption

During methane production in CBM reservoirs, the influence of proppant embedment and permeability damage cannot be neglected – especially where the wall-rock is soft. Effective stresses are elevated during methane recovery, increasing both normal loading stress and confinement and simultaneously overprinting sorption-induced volumetric strains. Experiments and analytic modeling are conducted to define key mechanisms controlling these competitive effects. We independently measure overall sample compaction (external LVDT) and local strain (strain gauge) in the matrix to deconvolve proppant embedment in a propped fracture for different conditions of confining stress. The results show symptomatic behaviors of elastic (shale) and elastoplastic (coal) responses of embedment. Different from shale, the evolution of embedment is convex upwards with increased stress where indented depth increases more rapidly as loading stress increases under constant confinement. In addition, a stress-hardening effect is found to play a pivotal role in determining the characteristics of indentation, which are examined in terms of evolution profiles, deformation regimes, embedment slopes, curvatures, yield points and irreversible indentations. Based on the experimental observations a semianalytical model predicts indentation and the evolution of propped permeability under recreated in-situ stress conditions. A simplified case study is conducted to further illustrate the evolution of aperture and permeability of a propped fracture in CBM reservoirs. The modeling results suggest that proppant embedment is significantly overestimated if the variable stress-hardening (VSH) effect is neglected, especially when effective stress is large. Moreover, a decrease in indentation depth possibly occurs during late stage methane production, resulting in a reversal/recovery in fracture closure. This is because desorption-induced shrinkage becomes the predominant effect, causing an increase in aperture and a reduction in the indented volume of proppant. The resulting recovery in permeability implies that the propped coal fracture has the potential to optimally facilitate methane production as a pathway, even at high closure stresses generated by methane drainage.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Projected Changes to Cool‐Season Storm Tides in the 21st Century Along the Northeastern United States Coast

Abstract This study investigates changes and uncertainties to cool‐season (November‐March) storm tides along the U.S. northeast coast in the 21st century under the high RCP8.5 emission scenario compared to late 20th century. A high‐fidelity (50‐m coastal resolution) hydrodynamic storm tide model is forced with three dynamically downscaled regional climate models (RCMs) over three decadal periods (historical, mid‐21st century, and late‐21st century) to project future changes in peak storm tide elevations at coastal counties in the region. While there is no absolute consensus on future changes to storm tides, for any one future decade two out of the three RCMs project an increase at counties along the Hudson River, Delaware River, and northern Chesapeake Bay due to more intense cyclones that track inland of these locations leading to favorable surge generating conditions. The same RCMs also project a decrease at counties facing the open ocean in the mid‐Atlantic Bight as cyclone densities just offshore of the coastline decrease, particularly by late‐century. The greater tidal range in northern areas of the region leads to uncertainty in the magnitude and sign of the projected changes to storm tide levels due to the arbitrary timing of the local tidal stage and the surge‐producing weather event. This random tide‐weather timing is less important in the Chesapeake Bay and unimportant in Albemarle Sound and Pamlico Sound. Similar to other recent studies, we highlight that sea level rise is likely to be more critical than storm climatology for future changes to the cool‐season coastal flooding potential.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Intramyocardial hemorrhage drives fatty degeneration of infarcted myocardium

Sudden blockage of arteries supplying the heart muscle contributes to millions of heart attacks (myocardial infarction, MI) around the world. Although re-opening these arteries (reperfusion) saves MI patients from immediate death, approximately 50% of these patients go on to develop chronic heart failure (CHF) and die within a 5-year period; however, why some patients accelerate towards CHF while others do not remains unclear. Here we show, using large animal models of reperfused MI, that intramyocardial hemorrhage - the most damaging form of reperfusion injury (evident in nearly 40% of reperfused ST-elevation MI patients) - drives delayed infarct healing and is centrally responsible for continuous fatty degeneration of the infarcted myocardium contributing to adverse remodeling of the heart. Specifically, we show that the fatty degeneration of the hemorrhagic MI zone stems from iron-induced macrophage activation, lipid peroxidation, foam cell formation, ceroid production, foam cell apoptosis and iron recycling. We also demonstrate that timely reduction of iron within the hemorrhagic MI zone reduces fatty infiltration and directs the heart towards favorable remodeling. Collectively, our findings elucidate why some, but not all, MIs are destined to CHF and help define a potential therapeutic strategy to mitigate post-MI CHF independent of MI size.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Dynamics of polylactic acid under ultrafine nanoconfinement: The collective interface effect and the spatial gradient

Polymers under nanoconfinement can exhibit large alterations in dynamics from their bulk values due to an interface effect. However, understanding the interface effect remains a challenge, especially in the ultrafine nanoconfinement region. In this work, we prepare new geometries with ultrafine nanoconfinement ∼10nm through controlled distributions of the crystalline phases and the amorphous phases of a model semi-crystalline polymer, i.e., the polylactic acid. The broadband dielectric spectroscopy measurements show that ultrafine nanoconfinement leads to a large elevation in the glass transition temperature and a strong increment in the polymer fragility index. Moreover, new relaxation time profile analyses demonstrate a spatial gradient that can be well described by either a single-exponential decay or a double-exponential decay functional form near the middle of the film with a collective interface effect. However, the dynamics at the 1–2 nm vicinity of the interface exhibit a power-law decay that is different from the single-exponential decay or double-exponential decay functional forms as predicted by theories. Thus, these results call for further investigations of the interface effect on polymer dynamics, especially for interfaces with perturbed chain packing.

Chemistry↗
DOE OSTI2022

Multiscale modeling of hydrogenolysis of ethane and propane on Ru(0001): Implications for plastics recycling

Plastic waste presents an environmental threat. Chemical recycling via hydrogenolysis can convert plastic waste into waxes, lubricants, and fuels. Among catalysts, Ru stands out for its superior activity and selectivity. The chemistry of light alkane hydrogenolysis can help understanding plastics deconstruction. Here, we perform first-principles calculations, develop descriptor-based relations, and conduct microkinetic modeling and analysis on ethane and propane. Predictions are in excellent agreement with experimental data. We identify a similar cracking pattern for both hydrocarbons entailing a deeply dehydrogenated species with the removal of four hydrogen atoms: CHCH*+* → 2CH* for ethane and CH 3 CCH*+2* → CH 3 C* + CH* for propane. We find that the rate-determining step is the C-C cracking for ethane and the first dehydrogenation from the terminal carbon (CH 3 CH 2 CH 3 *+* → CH 3 CH 2 CH 2 *+H*) for propane. The vinyl species CH 2 CH* produced from propane cracking is responsible for whether a single or multiple cracking events occur and effectively controls the selectivity. Specifically, ethane formation in propane hydrogenolysis is suppressed at elevated temperatures due to over-cracking via multiple (two here) cracking events being preferred over hydrogenation and desorption of ethane from the catalyst. Our workflow and models provide a baseline for future studies on heavier hydrocarbons. Insights into recent experimental studies of polyethylene over Ru-based catalysts are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Time-resolved measurements of HO 2 radical in a heated plasma flow reactor

Time-resolved, absolute HO 2 number density in diluted H 2 –O 2 –Ar, CH 4 –O 2 -Ar, and C 2 H 4 –O 2 –Ar mixtures excited by a repetitive ns pulse discharge in a heated plasma flow reactor is measured by Cavity Ringdown Spectroscopy (CRDS). The experimental results are obtained at $\textit{T}$ = 300-600 K and $\textit{P}$ = 130 Torr, both during the discharge pulse burst and in the afterglow. In this work, the HO 2 number density is inferred from the CRDS data using a spectral model exhibiting good agreement with previous measurements of absolute HO 2 absorption cross sections. In the room-temperature H 2 –O 2 mixture, as well as in CH 4 –O 2 and C 2 H 4 –O 2 mixtures over the entire temperature range studied, HO2 is generated only during the discharge burst and decays in the afterglow. However, in the H 2 –O 2 mixture at elevated temperatures, $\textit{T}$ = 400-600 K, HO 2 persists in the afterglow up to 10 ms after the discharge burst, comparable with the flow residence time in the reactor. Comparison with kinetic modeling shows that the sustained reactivity after the source of radicals is turned off is due to a chain propagation / hydrogen oxidation process, which dominates the radical recombination reactions. The kinetic modeling predictions are in good agreement with the relative HO 2 number density measured in all three mixtures, although the model underpredicts the absolute number densities in H 2 –O 2 at $\textit{T}$ = 400-600 K by up to a factor of two. Detection of the sustained low-temperature reactivity in H 2 –O 2 , initiated by the radical generation in the plasma, suggests that the plasma excitation may also affect kinetics of oxidation and reforming of fuels exhibiting low-temperature chemistry below hot ignition point.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Cluster-dynamics-based parameterization for sulfuric acid–dimethylamine nucleation: comparison and selection through box and three-dimensional modeling

Clustering of gaseous sulfuric acid (SA) enhanced by dimethylamine (DMA) is a major mechanism for new particle formation (NPF) in polluted atmospheres. However, uncertainty remains regarding the SA–DMA nucleation parameterization that reasonably represents cluster dynamics and is applicable across various atmospheric conditions. This uncertainty hinders accurate three-dimensional (3-D) modeling of NPF and the subsequent assessment of its environmental and climatic impacts. Here we extensively compare different cluster-dynamics-based parameterizations for SA–DMA nucleation and identify the most reliable one through a combination of box model simulations, 3-D modeling, and in situ observations. Results show that the parameterization derived from Atmospheric Cluster Dynamic Code (ACDC) simulations, incorporating the latest theoretical insights (DLPNO-CCSD(T)/aug-cc-pVTZ//ωB97X-D/6-311++G(3df,3pd) level of theory) and adequate representation of cluster dynamics, exhibits dependable performance in 3-D NPF simulation for both winter and summer conditions in Beijing and shows promise for application in diverse atmospheric conditions. Another ACDC-derived parameterization, replacing the level of theory with RI-CC2/aug-cc-pV(T+d)Z//M06-2X/6–311++G(3df,3pd), also performs well in NPF modeling at relatively low temperatures around 280 K but exhibits limitations at higher temperatures due to inappropriate representation of SA–DMA cluster thermodynamics. Additionally, a previously reported parameterization incorporating simplifications is applicable for simulating NPF in polluted atmospheres but tends to overestimate particle formation rates under conditions of elevated temperature (>∼300 K) and low-condensation sink (<∼3×10 -3 s −1 ). Our findings highlight the applicability of the new ACDC-derived parameterization, which couples the latest SA–DMA nucleation theory and holistic cluster dynamics, in 3-D NPF modeling. The ACDC-derived parameterization framework provides a valuable reference for developing parameterizations for other nucleation systems.

Shen, Jiewen↗
DOE OSTI2020

Numerical Modeling Experiments of Combined Effects of Ice and Permafrost on Delta Morphodynamics

This dataset contains output from numerical model experiments to test the combined effects of ice thickness and permafrost erodibility on delta dynamics. All experiments were conducted using DeltaRCM, a reduced complexity cellular model. Details of the model setup and experiments are described in full in Piliouras et al., (in revision). This dataset contains results from a total of 48 experiments, representing 16 different experimental conditions, each of which was run in triplicate. There is a control run (3 total experiments) with no ice and no permafrost. We used permafrost erodibilities (here described as erodibility relative to that of non-permafrost, and therefore < 1) of 0.65, 0.8, and 0.95, where 0.95 represents permafrost being only 5% less erodible than non-permafrost. We used ice thicknesses of 0.5 m, 3 m, and 4.5 m in a 5 m deep basin. We conducted experiments for each possible combination of permafrost erodibility and ice thickness (9 conditions, 27 experiments). We also provide results for experiments with only ice or permafrost (6 conditions, 18 experiments). The excel table (csv file) provides the ice and permafrost conditions for each run ID. Zip files contain model outputs and other variables generated during analysis (see ReadMe file) as numpy arrays (.npy files), which can be accessed using python.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Response of U.S. West Coast Mountain Snowpack to Local Sea Surface Temperature Perturbations: Insights from Numerical Modeling and Machine Learning

Sea surface temperature (SST) significantly modulates the precipitation and temperature over land, with important consequences on land surface processes such as snowpack. Compared to the impact of remote SST, the effect of nearshore/local SST is less well understood. In this study, the impact of local SST on the mountain snowpack of the U.S. West Coast is investigated using two 6-km regional climate simulations driven by the same lateral boundary conditions but with time-varying versus time-invariant and warmer local SSTs during 2003–15. Results show that local SST warming leads to warmer winter with more precipitation over the mountains. Meanwhile, the removal of SST temporal variability results in reduced temperature variability but increased precipitation variability. As a result, winter snow accumulation decreases by ~200 mm per season in the Cascade Mountains in the north but increases by ~100 mm per season in the Sierra Nevada in the south. Such a dipole response results from the competing effects of precipitation and temperature change at different elevations and are amplified by the enhanced atmospheric river moisture transport. To further delineate the relative contributions of different meteorological factors to the snowpack response, two neural network models were developed to predict the snow behaviors at seasonal and monthly scales. These models reveal the dominant influence of the total amount and the average temperature of precipitation on the snowpack response. Furthermore, these findings highlight the sensitivity of mountain snowpack to local SST in the western United States and underscore the importance of local SST and atmospheric rives to accurate snowpack estimations for water management.

54 ENVIRONMENTAL SCIENCES↗