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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A Vertically Resolved Analysis of Radiative Feedbacks on Moist Static Energy Variance in Tropical Cyclones

Abstract A vertically resolved moist static energy (MSE) variance budget framework is used to diagnose processes associated with the development of tropical cyclones (TCs) in a general circulation model (GCM) under realistic boundary conditions. Previous studies have shown that interactions between radiation and MSE promote TC development. Here, we examine the vertical contributions of radiation and its interactions with MSE by performing several mechanism-denial experiments in which synoptic-scale radiative interactions are suppressed either in the boundary layer or in the free troposphere. Partly suppressing radiative interactions results in a reduction in global TC frequency. However, the magnitude of reduction and structure of the feedback depend on the intensity and structure of the TCs in these mechanism-denial experiments, indicating that both the magnitude and the vertical location of radiative interactions can impact global TC frequency. Using instantaneous 6-hourly outputs, an explicit computation reveals distinct spatial patterns of the advection term: the vertical component is positive in the mid- to upper troposphere, which reflects an upward transport of MSE by deep convection, whereas the horizontal component is positive in the boundary layer. These results illustrate the impact of the vertical distribution of radiative interactions and vertically varied contribution of the advection term in the development of TCs.

Meteorology & Atmospheric Sciences↗
DOE OSTI2025

Sensitivity analysis of thermal contact conductance modeling to inform MiniFuel irradiation capsule designs

The MiniFuel irradiation platform has been developed by Oak Ridge National Laboratory as a flexible, high-throughput separate effects testing capability within the High Flux Isotope Reactor (HFIR). Finite element thermal models are relied upon to design MiniFuel experiments to achieve a specific time-averaged irradiation temperature for experimental objectives. A previous study identified that uncertainty in the component heat generation rates and thermal contact conductance (TCC) model are the most significant contributors to predicted fuel temperature variance. To address both sources of uncertainty, this work performs sensitivity analysis on the TCC model to identify high-impact, high-uncertainty parameters that contribute to fuel temperature variance. The TCC model is analyzed in increasing detail, first using a standalone Python code, then again after coupling Python to the BISON fuel performance code. Furthermore, the parameters with the largest contributions to fuel temperature variance which can be reduced through design changes are identified as the initial subcapsule gas pressure, contact pressure between the fuel and dish, and the effective surface roughness of the interface. A set of design recommendations for future capsule designs has been established and applied to reduce the previously quantified average fuel temperature uncertainty ranges of ± 40 °C in the HFIR vertical experiment facilities (VXF) and ± 80 °C in the removable beryllium (RB) reflector to approximately ± 32 °C and ± 53 °C, respectively. This equates to a 21 % and 33 % reduction in the uncertainty range of the average fuel temperature for VXF and RB, respectively.

BISON↗
DOE OSTI2025

An evaluation of multi-fidelity methods for quantifying uncertainty in projections of ice-sheet mass change

Abstract. This study investigated the computational benefits of using multi-fidelity statistical estimation (MFSE) algorithms to quantify uncertainty in the mass change of Humboldt Glacier, Greenland, between 2007 and 2100 using a single climate change scenario. The goal of this study was to determine whether MFSE can use multiple models of varying cost and accuracy to reduce the computational cost of estimating the mean and variance of the projected mass change of a glacier. The problem size and complexity were chosen to reflect the challenges posed by future continental-scale studies while still facilitating a computationally feasible investigation of MFSE methods. When quantifying uncertainty introduced by a high-dimensional parameterization of the basal friction field, MFSE was able to reduce the mean-squared error in the estimates of the statistics by well over an order of magnitude when compared to a single-fidelity approach that only used the highest-fidelity model. This significant reduction in computational cost was achieved despite the low-fidelity models used being incapable of capturing the local features of the ice-flow fields predicted by the high-fidelity model. The MFSE algorithms were able to effectively leverage the high correlation between each model's predictions of mass change, which all responded similarly to perturbations in the model inputs. Consequently, our results suggest that MFSE could be highly useful for reducing the cost of computing continental-scale probabilistic projections of sea-level rise due to ice-sheet mass change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Understanding Growth Dynamics and Yield Prediction of Sorghum Using High Temporal Resolution UAV Imagery Time Series and Machine Learning

Unmanned aerial vehicles (UAV) carrying multispectral cameras are increasingly being used for high-throughput phenotyping (HTP) of above-ground traits of crops to study genetic diversity, resource use efficiency and responses to abiotic or biotic stresses. There is significant unexplored potential for repeated data collection through a field season to reveal information on the rates of growth and provide predictions of the final yield. Generating such information early in the season would create opportunities for more efficient in-depth phenotyping and germplasm selection. This study tested the use of high-resolution time-series imagery (5 or 10 sampling dates) to understand the relationships between growth dynamics, temporal resolution and end-of-season above-ground biomass (AGB) in 869 diverse accessions of highly productive (mean AGB = 23.4 Mg/Ha), photoperiod sensitive sorghum. Canopy surface height (CSM), ground cover (GC), and five common spectral indices were considered as features of the crop phenotype. Spline curve fitting was used to integrate data from single flights into continuous time courses. Random Forest was used to predict end-of-season AGB from aerial imagery, and to identify the most informative variables driving predictions. Improved prediction of end-of-season AGB (RMSE reduction of 0.24 Mg/Ha) was achieved earlier in the growing season (10 to 20 days) by leveraging early- and mid-season measurement of the rate of change of geometric and spectral features. Early in the season, dynamic traits describing the rates of change of CSM and GC predicted end-of-season AGB best. Late in the season, CSM on a given date was the most influential predictor of end-of-season AGB. The power to predict end-of-season AGB was greatest at 50 days after planting, accounting for 63% of variance across this very diverse germplasm collection with modest error (RMSE 1.8 Mg/ha). End-of-season AGB could be predicted equally well when spline fitting was performed on data collected from five flights versus 10 flights over the growing season. This demonstrates a more valuable and efficient approach to using UAVs for HTP, while also proposing strategies to add further value.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Thermomechanical Processing of Uranium Alloys with 10 and 50 Weight Percent Zirconium

This work focuses on casting and thermomechanical processing for moderate sized (500-1000g) 10% by weight and 50% by weight uranium-zirconium alloys. Three castings of uranium – 10wt% zirconium and a fourth casting of uranium – 50wt% zirconium were completed using different castings processes. The first casting process relied on only induction mixing within the VIM system thereby eliminating the need for an arc-melting feedstock preparation step. The second casting process used the arc-melting process prior for feedstock to the same VIM system. In this study, the induction mixing process alone with a graphite crucible appears insufficient for the fabrication of UZr alloys. Graphite is suitable with the use of master alloy UZr feedstock produced by arc-melting. There was a moderate increase of approximately 100 ppm of carbon within the U10Zr alloys. However, there was a near 1000 ppm increase of carbon in the U50Zr alloy. This carbon content is considered too high for forming processes, and therefore, warrants the use of a ceramic crucible for UZr castings near 50wt% zirconium. Zirconia does not appear suitable for UZr castings near 50wt% zirconium. The use of Beryllia or Thoria may be a more suitable option. However, due to the significantly lower liquidus and lower zirconium content, Zirconia crucibles do appear viable for carbon reduction in the U10Zr system. Two thermomechanical processes are also studied in this work - hot extrusion of the U50Zr system and heat treatment in an argon atmosphere. This work demonstrated that extrusion of the U50Zr alloy near 680°C is a viable choice even with +1000 ppm carbon. Extrusion of the U50Zr system near 630°C was unsuccessful and does not appear viable unless significant force and tooling strength is available. There appears to be a moderate increase in extrudate hardness when compared to as-cast. Heat-treatment reduced the hardness of as-cast alloys in the U10Zr castings as well as resolve some variance in the microstructures. However, for the U50Zr billet that did not successfully extrude at 630°C, heat treatment at 900°C for 96 hours did not have a significant impact on hardness or microstructure.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Exploring the Influence of Linker Substitution and Ratios on Cooperative Framework Flexibility through the Mixed-Linker Approach

Cooperatively flexible metal–organic frameworks that exhibit step-shaped, or Type V-like, adsorption–desorption profiles can lower requisite pressure–temperature swings and thus energy input, necessary for an array of gas storage, delivery, and separations applications. However, such benefits are lost if the pressure threshold of the adsorption and desorption steps at a given temperature does not match the conditions dictated by the application, such as H 2 storage and delivery or olefin–paraffin separations. Unfortunately, the discovery of cooperatively flexible frameworks remains wholly serendipitous and de novo design remains impossible. Accordingly, there is a great need to further our understanding of flexibility such that we can intuitively derivatize known frameworks and, ultimately, design entirely new ones to meet the requisite conditions of energy-consumptive processes. In this work, we demonstrate that the mixed-linker, or multivariate, approach is a powerful tool for the derivation of a known flexible framework, with variances in linker substitution and ratio giving rise to a family wherein significant changes to the step-shaped adsorption–desorption profiles for multiple adsorbates are observed. Specifically, we report 12 isostructural mixed-linker derivatives of CdIF-13 (sod–Cd(benzimidazolate) 2 ) with six point-modified benzimidazole linkers spontaneously synthesized through prototypical solvothermal conditions. Furthermore, each is shown by PXRD to exhibit similar reversible flexibility to CdIF-13 and by TGA and DSC to be similarly thermally stable. Isothermal gas adsorption measurements with N 2 at 77 K, CO 2 at 195 K, and propane at 298 K demonstrate the wide-ranging, adsorbate-dependent effects of linker substitution and ratio, including dramatic reductions in the adsorption threshold pressure, evolution of multiple steps, and complete absence of observable adsorption. Aided by prior crystallographic characterization of CdIF-13, the observed trends were analyzed in an attempt to resolve the influence of linker substitution and ratios on structural behavior. In total, this work illustrates how the mixed-linker approach enables the synthesis and study of a large catalog of functionally modified frameworks, which can help identify the variables that influence flexibility and sorption behavior.

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

Forecasting battery capacity and power degradation with multi-task learning

Lithium-ion batteries degrade due to usage and exposure to environmental conditions, which affects their capability to store energy and supply power. Accurately predicting the capacity and power fade of lithium-ion battery cells is challenging due to intrinsic manufacturing variances and coupled nonlinear ageing mechanisms. In this paper, we propose a data-driven prognostics framework to predict both capacity and power fade simultaneously with multi-task learning. The model is able to predict the degradation trajectory of both capacity and internal resistance together with knee-points and end-of-life points accurately at early-life stage. The validation shows an average percentage error of 2.37% and 1.24% for the prediction of capacity fade and resistance rise, respectively. The model's ability to accurately predict the degradation, facing capacity and resistance estimation errors, further demonstrates the model's robustness and generalizability. Compared with single-task learning models for forecasting capacity and power degradation, the model shows a significant prediction accuracy improvement and computational cost reduction. This work presents the highlights of multi-task learning in the degradation prognostics for lithium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2021

Spatial impacts of technological innovations on the levelized cost of energy for offshore wind power plants in the United States

Recent studies predict significant decreases in the future levelized cost of energy (LCOE) of offshore wind energy, much of which is attributed to anticipated cost reductions from technological innovation. This study evaluates the spatial variability of LCOE caused by technology-induced decreases in a range of capital, operational, and financial cost categories. A spatial cost model of fixed-bottom and floating offshore wind plants is used to model the impact across thousands of potential United States sites. A specified change in an individual turbine subsystem cost produces a range of LCOE outcomes due to the varying geospatial characteristics of the considered sites and the nonlinear, interactive dependency on these input parameters; for example, a 10.8% improvement in net capacity factor can reduce LCOE by between 6% and 20% at different sites. This work expands upon the existing offshore wind literature, which typically evaluates cost sensitivities at a single site and does not consider the spatial variance in LCOE. The results suggest that the impact of technological innovations can be considerable and should be considered on a spatial as well as temporal basis when prioritizing technology innovation research or funding decisions to advance offshore wind technologies in the United States.

17 WIND ENERGY↗
DOE OSTI2024

Learning Functions Varying along a Central Subspace

Many functions of interest are in a high-dimensional space but exhibit low-dimensional structures. This paper studies regression of an s-Hölder function in $R^D$ which varies along a central subspace of dimension $d$ while $d \ll D$. A direct approximation of $f$ in $R^D$ with an accuracy $\varepsilon$ requires the number of samples in the order of $\varepsilon^{-(2s+D)/s}$. In this paper, we analyze the generalized contour regression (GCR) algorithm for the estimation of the central subspace and use piecewise polynomials for function approximation. GCR is among the best estimators for the central subspace, but its sample complexity is an open question. In this paper, we partially answer this questions by proving that if a variance quantity is exactly known, GCR leads to a mean squared estimation error of $O(n^{-1})$ for the central subspace. The estimation error of this variance quantity is also given in this paper. The mean squared regression error of $f$ is proved to be in the order of $(n/\log n)^{-\frac{2s}{2s+d}}$, where the exponent depends on the dimension of the central subspace instead of the ambient space . This result demonstrates that GCR is effective in learning the low-dimensional central subspace. We also propose a modified GCR with improved efficiency. Here, the convergence rate is validated through several numerical experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A demonstration of improved constraints on primordial gravitational waves with delensing

We present a constraint on the tensor-to-scalar ratio, $r$, derived from measurements of cosmic microwave background (CMB) polarization $B$-modes with "delensing,'' whereby the uncertainty on $r$ contributed by the sample variance of the gravitational lensing $B$-modes is reduced by cross-correlating against a lensing $B$-mode template. This template is constructed by combining an estimate of the polarized CMB with a tracer of the projected large-scale structure. The large-scale-structure tracer used is a map of the cosmic infrared background derived from Planck satellite data, while the polarized CMB map comes from a combination of South Pole Telescope, BICEP/Keck, and Planck data. We expand the BICEP/Keck likelihood analysis framework to accept a lensing template and apply it to the BICEP/Keck data set collected through 2014 using the same parametric foreground modelling as in the previous analysis. From simulations, we find that the uncertainty on $r$ is reduced by $\sim10\%$, from $\sigma(r)$= 0.024 to 0.022, which can be compared with a $\sim26\%$ reduction obtained when using a perfect lensing template. Applying the technique to the real data, the constraint on $r$ is improved from $r_{0.05} < 0.090$ to $r_{0.05} < 0.082$ (95% C.L.). Furthermore, this is the first demonstration of improvement in an $r$ constraint through delensing.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Resolved gravity waves in the tropical stratosphere: Impact of horizontal resolution and deep convection parametrization

Convectively generated gravity waves (CGGWs) are important for numerical weather prediction due to their effect on the quasi-biennial oscillation (QBO) in the stratosphere. Here, using global ECMWF IFS simulations at TCo7999 (or 1.25 km), TCo2559 (or 3.9 km) and TCo1279 (or 7.8 km) horizontal resolutions, sensitivity of resolved CGGWs to the horizontal resolution and to the explicit versus parametrized representation of deep convection is elucidated during the westerly shear phase of the QBO. Parametrized deep convection is found to inhibit CGGWs, resulting in a twofold reduction in CGGW forcing. When deep convection is explicitly resolved, the total CGGW forcing is almost unchanged across the horizontal resolutions. However, the contribution of long and mesoscale CGGWs (with horizontal wavelengths 100 km ≤ $λ_h$ < $1,900$ km) to the total CGGW forcing decreases and the contribution of smaller-scale CGGWs (with $λ_h$ < $100$ km) increases as the horizontal resolution increases. At the maximum CGGW forcing altitude, at TCo7999 resolution 43% of the total CGGW forcing is due to long and mesoscale waves, whereas at TCo2559 and TCo1279 resolutions their contribution is 70% and 90%, respectively. While CGGW forcing from long and mesoscale waves is similar at TCo7999 resolution with explicit deep convection and at TCo1279 resolution with parametrized deep convection, CGGW forcing from these waves is artificially enhanced at TCo1279 and TCo2559 resolutions with explicit deep convection. This is due to the explicit deep convection being too strong and having too much variance for 100 km ≤ $λ_h$ < $1,900$ km. Therefore, parametrizations of deep convection and CGGWs (to account for forcing from waves with $λ_h$ < $100$ km) are required even at TCo2559 resolution. Additionally, resolved CGGW forcing at TCo7999 resolution is examined for the easterly shear phase of the QBO; similar to the westerly shear phase, the smaller-scale waves contribute 55% to the total CGGW forcing at the maximum CGGW forcing altitude.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Spatiotemporal Variability in Wind Turbine Blade Leading Edge Erosion

Wind turbine blade leading edge erosion (LEE) reduces energy production and increases wind energy operation and maintenance costs. Degradation of the blade coating and ultimately damage to the underlying blade structure are caused by collisions of falling hydrometeors with rotating blades. The selection of optimal methods to mitigate/reduce LEE are critically dependent on the rates of coating fatigue accumulation at a given location and the time variance in the accumulation of material stresses. However, no such assessment currently exists for the United States of America (USA). To address this research gap, blade coating lifetimes at 883 sites across the USA are generated based on high-frequency (5-min) estimates of material fatigue derived using a mechanistic model and robust meteorological measurements. Results indicate blade coating failure at some sites in as few as 4 years, and that the frequency and intensity of material stresses are both highly episodic and spatially varying. Time series analyses indicate that up to one-third of blade coating lifetime is exhausted in just 360 5-min periods in the Southern Great Plains (SGP). Conversely, sites in the Pacific Northwest (PNW) exhibit the same level of coating lifetime depletion in over three times as many time periods. Thus, it may be more cost-effective to use wind turbine deregulation (erosion-safe mode) for damage reduction and blade lifetime extension in the SGP, while the application of blade leading edge protective measures may be more appropriate in the PNW. Annual total precipitation and mean wind speed are shown to be poor predictors of blade coating lifetime, re-emphasizing the need for detailed modeling studies such as that presented herein.

Pryor, Sara C. (ORCID:0000000348473440)↗
DOE OSTI2023

Structuring Nutrient Yields throughout Mississippi/Atchafalaya River Basin Using Machine Learning Approaches

To minimize the eutrophication pressure along the Gulf of Mexico or reduce the size of the hypoxic zone in the Gulf of Mexico, it is important to understand the underlying temporal and spatial variations and correlations in excess nutrient loads, which are strongly associated with the formation of hypoxia. This study’s objective was to reveal and visualize structures in high-dimensional datasets of nutrient yield distributions throughout the Mississippi/Atchafalaya River Basin (MARB). For this purpose, the annual mean nutrient concentrations were collected from thirty-three US Geological Survey (USGS) water stations scattered in the upper and lower MARB from 1996 to 2020. Eight surface water quality indicators were selected to make comparisons among water stations along the MARB over the past two decades. Principal component analysis (PCA) was used to comprehensively evaluate the nutrient yields across thirty-three USGS monitoring stations and identify the major contributing nutrient loads. The results showed that all samples could be analyzed using two main components, which accounted for 81.6% of the total variance. The PCA results showed that yields of orthophosphate (OP), silica (SI), nitrate–nitrites (NO 3 -NO 2 ), and total suspended sediment (TSS) are major contributors to nutrient yields. It also showed that land-planted crops, density of population, domestic and industrial discharges, and precipitation are fundamental causes of excess nutrient loads in MARB. These factors are of great significance for the excess nutrient load management and pollution control of the Mississippi River. It was found that the average nutrient yields were stable within the sub-MARB area, but the large nitrogen yields in the upper MARB and the large phosphorus yields in the lower MARB were of great concern. t-distributed stochastic neighbor embedding (t-SNE) revealed interesting nonlinear and local structures in nutrient yield distributions. Clustering analysis (CA) showed the detailed development of similarities in the nutrient yield distribution. Moreover, PCA, t-SNE, and CA showed consistent clustering results. This study demonstrated that the integration of dimension reduction techniques, PCA, and t-SNE with CA techniques in machine learning are effective tools for the visualization of the structures of the correlations in high-dimensional datasets of nutrient yields and provide a comprehensive understanding of the correlations in the distributions of nutrient loads across the MARB.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Driving mode analysis—How uncertain functional inputs propagate to an output

Abstract Driving mode analysis elucidates how correlated features of uncertain functional inputs jointly propagate to produce uncertainty in the output of a computation. Uncertain input functions are decomposed into three terms: the mean functions, a zero‐mean driving mode, and zero‐mean residual. The random driving mode varies along a single direction, having fixed functional shape and random scale. It is uncorrelated with the residual, and under linear error propagation, it produces an output variance equal to that of the full input uncertainty. Finally, the driving mode best represents how input uncertainties propagate to the output because it minimizes expected squared Mahalanobis distance amongst competitors. These characteristics recommend interpretation of the driving mode as the single‐degree‐of‐freedom component of input uncertainty that drives output uncertainty. We derive the functional driving mode, show its superiority to other seemingly sensible definitions, and demonstrate the utility of driving mode analysis in an application. The application is the simulation of neutron transport in criticality experiments. The uncertain input functions are nuclear data that describe how Pu reacts to bombardment by neutrons. Visualization of the driving mode helps scientists understand what aspects of correlated functional uncertainty have effects that either reinforce or cancel one another in propagating to the output of the simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Empirical Validation of UBEM: An Assessment of Bias in Urban Building Energy Modeling for Chicago

Residential and commercial buildings currently account for 30% of total global final energy consumption. Urban-scale building energy modeling (UBEM) can enable scalable investments and unlock building improvements by quantifying energy, demand, emissions, and cost reductions of specific measures or packages for building-specific technologies in large geographic regions. While the sophistication of UBEM data sources and technologies have increased dramatically in the past decade, there remains a knowledge gap for empirical validation and sources of bias between building-specific energy models and measured data at varying geographic scales.As UBEM continues to develop, systemic analysis of accuracy, bias, and limitations of the resulting models is necessary to inform best practices and move toward standardization. These are characterized for the Automatic Building Energy Modeling (AutoBEM) software suite with an initial case study involving metered electricity consumption data from 247,188 buildings in Chicago, Illinois, USA - averaged across years 2019-2021 - compared to the following datasets: (1) the AutoBEM-generated nation-scale Model America version 2 (MAv2) data for 596,064 buildings, (2) tax assessor data for 579,829 buildings, (3) tax assessor data filled with MAv2, and (4) 102 representative dynamic archetypes. The accuracy is reported for every building type and vintage combination, along with multiple sources of bias for unique building descriptors. The AutoBEM simulation workflow produced energy consumption estimates that closely match aggregated metered electricity consumption data for different types of buildings constructed during various time periods at the city scale - with initial normalized mean bias error of 10.9%, and 1.1% after removing outliers. Contribution of statistically significant factors including building type, land use, age, and size to variance in UBEM bias is quantified.

Garg, Ankur↗
DOE OSTI2023

Exploration of a Novel Technique for Waste Heat Recovery Through Molecular Dynamics: Influence of Wettability and Electric Field on Water and Water-Based Nanofluids

Most of the energy produced globally comes by way of a heat engine. The Carnot principle places a limit as to how thermodynamically efficient a heat engine can be. There is no heat engine that can be 100% thermodynamically efficient and as such a substantial proportion of all heat supplied to a heat engine is lost as waste heat. Waste heat therefore is a large energy source ready to be properly utilized. Herein, a novel approach for converting waste heat to electricity is discussed. It involves the use of the liquid to vapor phase change of a material dielectric (water) or electrolyte (nanofluid) in the embodiment of a capacitor for direct thermal to electrostatic energy conversion. While this method of waste heat recovery could potentially be added to the ever expanding portfolio of energy conversion techniques, a number of aspects must be addressed before it can be brought into practice. Water was seen as an ideal dielectric phase change material given its high relative permittivity ratio when in the liquid form as compared to its vapor form. However, given its short voltage holdoff time the phase change of water would need to occur rapidly. This brings up concerns of explosive boiling. Herein, molecular dynamics analysis into the explosive boiling behavior of thin water films gave more insight into how the interaction between the surface and liquid affected explosive boiling onset time. A Lennard-Jones potential with one interaction site and a Morse potential with three interaction sites between water and solid substrate were used. It was found generally that a stronger interaction between water film and substrate led to faster explosive boiling onset times but an increase in the number of interaction sites delayed explosive boiling, even at the same wettability (contact angle). Understanding changes in the density and enthalpy of vaporization of a liquid dielectric such as water in the presence of an electric field is of importance due to the electrostatic nature of the waste heat conversion method under consideration. Specifically, if both density and enthalpy of vaporization are increased, the thermodynamic efficiency of the waste heat conversion method under consideration is decreased. Electric field effects are explored herein via molecular dynamics using two water models, the TIP4P-Ew and SWM4-NDP. The SWM4-NDP model is polarizable while the TIP4P-Ew model is not, which allows for a determination of the importance of model polarizability (i.e. variation in water model dipole moment) on these two properties of water when subjected to an electric field. Herein it was found that both water models respond similarly in terms of density and vaporization enthalpy variance upon the introduction of an electric field. Comparison was also made to the pressure induced by the electric field (electrostriction pressure) by way of a density comparison and it was found that the predicted electrostriction pressure overestimates the pressure experienced by water. Water by itself has a high enthalpy of vaporization, which limits the efficiency of the newly proposed conversion method. Research both experimental and through simulation has shown that the vaporization enthalpy of nanofluids can be engineered via nanoparticle size and material selection. An avenue less explored is manipulating the enthalpy of vaporization by altering the interaction strength between the nanoparticles and the base fluid. In practice this could be achieved through the addition of coatings to the nanoparticles to alter their wettability to the base fluid. This was explored by using a Lennard-Jones potential and Morse potential to model the interaction between base fluid (water) and the nanoparticle. For nanoparticles 2nm in diameter and at weight percentages up to 6%, the change in vaporization enthalpy due to alterations of the interaction strength between nanoparticle and base fluid was not significant (less than a 1% difference) when compared to the effect of altering the weight percentage of nanoparticles in the nanofluid or introducing an electric field. However, the effect of wettability may still become important at other nanoparticle concentrations and sizes. In all, the studies presented here further the understanding of phase change and thermodynamic properties of water and water based nanofluids under an electrostatic field which will help inform the development of a novel approach to waste heat conversion. The reduction of waste heat will improve energy sustainability outlooks.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Multifidelity uncertainty quantification with models based on dissimilar parameters

Multifidelity uncertainty quantification (MF UQ) sampling approaches have been shown to significantly reduce the variance of statistical estimators while preserving the bias of the highest-fidelity model, provided that the low-fidelity models are well correlated. However, maintaining a high level of correlation can be challenging, especially when models depend on different input uncertain parameters, which drastically reduces the correlation. Existing MF UQ approaches do not adequately address this issue. In this work, we propose a new sampling strategy that exploits a shared space to improve the correlation among models with dissimilar parameterization. We achieve this by transforming the original coordinates onto an auxiliary manifold using the adaptive basis (AB) method (Tipireddy and Ghanem, 2014). The AB method has two main benefits: (1) it provides an effective tool to identify the low-dimensional manifold on which each model can be represented, and (2) it enables easy transformation of polynomial chaos representations from high- to low-dimensional spaces. This latter feature is used to identify a shared manifold among models without requiring additional evaluations. Here we present two algorithmic flavors of the new estimator to cover different analysis scenarios, including those with legacy and non-legacy high-fidelity (HF) data. We provide numerical results for analytical examples, a direct field acoustic test, and a finite element model of a nuclear fuel assembly. For all examples, we compare the proposed strategy against both single-fidelity and MF estimators based on the original model parameterization.

42 ENGINEERING↗
DOE OSTI2022

Deep learning to estimate permeability using geophysical data

Time-lapse electrical resistivity tomography (ERT) is a popular geophysical method to estimate three-dimensional (3D) permeability fields from electrical potential difference measurements. Traditional inversion and data assimilation methods are used to ingest this ERT data into hydrogeophysical models to estimate permeability. Due to ill-posedness and the curse of dimensionality, existing inversion strategies provide poor estimates and low resolution of the 3D permeability field. Recent advances in deep learning provide us with powerful algorithms to overcome this challenge. This paper presents a deep learning (DL) framework to estimate the 3D subsurface permeability from time-lapse ERT data. To test the feasibility of the proposed framework, we train DL-enabled inverse models on simulation data. Each measurement in both synthetic and field data is standardized by removing the mean and scaling the time-series to unit variance. This pre-processing step is necessary to bring simulation data closer to field observations. Subsurface process models based on hydrogeophysics are used to generate this synthetic data. Training performed on limited simulation data resulted in the DL model over-fitting. An advanced data augmentation based on mixup is implemented to generate additional training samples to overcome this issue. This mixup technique creates weakly labeled (low-fidelity) samples from strongly labeled (high-fidelity) data. The weakly labeled training data is then used to develop DL-enabled inverse models and reduce over-fitting. As both time-lapse ERT (1133048 features/realization) and 3D permeability (585453 features/realization) data samples are from a high-dimensional space, principal component analysis (PCA) is employed to reduce dimensionality. Encoded ERT and encoded permeability are generated using the trained PCA estimators. A deep neural network is then trained to map the encoded ERT to encoded permeability. This mixup training and unsupervised learning allowed us to build a fast and reasonably accurate DL-based inverse model under limited simulation data. Results show that proposed weak supervised learning can capture salient spatial features in the 3D permeability field. Quantitatively, the average mean squared error (in terms of the natural log) on the strongly labeled training, validation, and test datasets is less than 0.5. The R 2 -score (global metric) is greater than 0.75, and the percent error in each cell (local metric) is less than 10%. Finally, an added benefit in terms of computational cost is that the proposed DL-based inverse model is at least O(10 4 ) times faster than running a forward model once it is trained. Data generation, DL model training, and hyperparameter tuning to identify optimal neural network architectures utilized high-performance computing resources while the DL inference is performed on a standard laptop. Approximately, O(10 5 ) processor hours are used for generating data and DL tuning and training. We acknowledge that the data generation and DL model development are expensive. But once a DL model is trained, it can be re-used for inversion rapidly for the given system, with set physics and domain. Note that traditional inversion may require multiple forward model simulations (e.g., in the order of 10 to 1000), which are very expensive. This computational savings ≈ O(10 5 ) – O(10 7 )) makes the proposed DL-based inverse model attractive for subsurface imaging and real-time ERT monitoring applications due to fast and yet reasonably accurate estimations of permeability field.

58 GEOSCIENCES↗