SEARCH · Engineering Papers

Results for “ensemble refinement”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 55 records · Page 3

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Adaptive resource allocation for surrogate modeling of systems comprised of multiple disciplines with varying fidelity

We present an adaptive algorithm for constructing surrogate models for integrated systems composed of a set of coupled components. With this goal we introduce ‘coupling’ variables with a priori unknown distributions that allow approximations of each component to be built independently. Once built, the surrogates of the components are combined and used to predict system-level quantities of interest (QoI) at a fraction of the cost of interrogating the full system model. We use a greedy experimental design procedure, based upon a modification of Multi-Index Stochastic Collocation (MISC), to minimize the error of the combined surrogate. This is achieved by refining each component surrogate in accordance with its relative contribution to error in the approximation of the system-level QoI. Our adaptation of MISC is a multi-fidelity procedure that can leverage ensembles of models of varying cost and accuracy, for one or more components, to produce estimates of system-level QoI. Several numerical examples demonstrate the efficacy of the proposed approach on systems involving feed-forward and feedback coupling. For a fixed computational budget, the proposed algorithm is able to produce approximations that are orders of magnitude more accurate than approximations that treat the integrated system as a black-box.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1997

Hard X-Ray Telescope (HXT) with Simultaneous Multiwavelength Observing from UV to 1 MeV

The scientific instrumentation associated with this study includes three coaligned telescope systems: an array of grazing incidence telescopes with graded d-spacing multilayers to enhance reflectivity above 10 keV and a compound detector in their focal planes that covers the 0.1 to 100 keV band; a single laue crystal telescope that concentrates selected narrow regions in the 150 to 1300 keV bands containing interesting lines onto a cooled segmented high energy resolution germanium detector; and an array of three small UV telescopes with detectors and filters to isolate various bands in the 1000 to 2500 A region. The principal objectives of the study is to define what technology developments are required for these instruments to be built, refine the specifications of each instrument component, and identify what type of mission is needed for an HXT observatory. One key question is whether this set of instruments should be located together as an ensemble observing simultaneously aboard a single dedicated mission or distributed among multiple missions with other instrumentation.

Goenstein, Paul↗

NASA NTRS2021

Satellite Constraints on the Latitudinal Distribution and Temperature Sensitivity of Wetland Methane Emissions

Wetland methane (CH4) emissions comprise about one-third of the global CH4 source. The latitudinal distribution and climate sensitivity of wetland CH4 fluxes are the key determinants of the global CH4-climate feedback. However, large differences exist between bottom-up estimates, informed by ground-based flux measurements, and top-down estimates derived from spaceborne total column CH4. Despite the extensive coverage of satellite CH4 concentration observations, challenges remain with using top-down estimates to test bottom-up models, mainly because of the uncertainties in the satellite retrievals, the model representation errors, the variable prior emissions, and the confounding role of the posterior error covariance structures. Here, we use satellite-based top-down CH4 flux estimates (2010–2012) to test and refine 42 bottom-up estimates of wetland emissions that use a range of hypothesized wetland extents and process controls. Our comparison between bottom-up models and satellite-based fluxes innovatively accounts for cross-correlations and spatial uncertainties typically found in top-down inverse estimates, such that only the information from satellite observations and the atmospheric transport model is kept as a constraint. We present a satellite-constrained wetland CH4 ensemble product derived from assembling the highest-performance bottom-up models, which estimates global wetland CH4 emissions of 148 (117–189, 5th–95th percentile) Tg CH4 yr−1. We find that tropical wetland emissions contribute 72% (63%–85%) to the global wetland total. We also find that a lower-than-expected temperature sensitivity agrees better with atmospheric CH4 measurements. Overall, our approach demonstrates the potential for using satellites to quantitatively refine bottom-up wetland CH4 emission estimates, their latitudinal distributions, and their sensitivity to climate.

wetland ch4↗

DOE OSTI2026

Two-pion contribution to the hadronic vacuum polarization with staggered quarks

We present results from the first lattice QCD calculation of the two-pion contributions to the light-quark connected vector-current correlation function obtained from staggered-quark operators. We employ the MILC Collaboration’s gauge-field ensemble with 2 + 1 + 1 flavors of highly improved staggered sea quarks at a lattice spacing of a ≈ 0.15 fm with a light sea-quark mass at its physical value. The two-pion contributions allow for a refined determination of the noisy long-distance tail of the vector-current correlation function, which we use to compute the light-quark connected contribution to hadronic vacuum polarization (HVP) with improved statistical precision. We compare our results with traditional noise-reduction techniques used in lattice QCD calculations of the light-quark connected HVP, namely, the so-called fit and bounding methods. We observe a factor of roughly 3 improvement in the statistical precision in the determination of the HVP contribution to the muon’s anomalous magnetic moment over these approaches. We also lay the group theoretical groundwork for extending this calculation to finer lattice spacings with increased numbers of staggered two-pion taste states.

Lahert, Shaun [Utah U.; Illinois U., Urbana] (ORCI↗

DOE OSTI2025

Evaluation of the 2022 West Nile virus forecasting challenge, USA

Abstract Background West Nile virus (WNV) is the most common cause of mosquito-borne disease in the continental USA, with an average of ~1200 severe, neuroinvasive cases reported annually from 2005 to 2021 (range 386–2873). Despite this burden, efforts to forecast WNV disease to inform public health measures to reduce disease incidence have had limited success. Here, we analyze forecasts submitted to the 2022 WNV Forecasting Challenge, a follow-up to the 2020 WNV Forecasting Challenge. Methods Forecasting teams submitted probabilistic forecasts of annual West Nile virus neuroinvasive disease (WNND) cases for each county in the continental USA for the 2022 WNV season. We assessed the skill of team-specific forecasts, baseline forecasts, and an ensemble created from team-specific forecasts. We then characterized the impact of model characteristics and county-specific contextual factors (e.g., population) on forecast skill. Results Ensemble forecasts for 2022 anticipated a season at or below median long-term WNND incidence for nearly all (> 99%) counties. More counties reported higher case numbers than anticipated by the ensemble forecast median, but national caseload (826) was well below the 10-year median (1386). Forecast skill was highest for the ensemble forecast, though the historical negative binomial baseline model and several team-submitted forecasts had similar forecast skill. Forecasts utilizing regression-based frameworks tended to have more skill than those that did not and models using climate, mosquito surveillance, demographic, or avian data had less skill than those that did not, potentially due to overfitting. County-contextual analysis showed strong relationships with the number of years that WNND had been reported and permutation entropy (historical variability). Evaluations based on weighted interval score and logarithmic scoring metrics produced similar results. Conclusions The relative success of the ensemble forecast, the best forecast for 2022, suggests potential gains in community ability to forecast WNV, an improvement from the 2020 Challenge. Similar to the previous challenge, however, our results indicate that skill was still limited with general underprediction despite a relative low incidence year. Potential opportunities for improvement include refining mechanistic approaches, integrating additional data sources, and considering different approaches for areas with and without previous cases. Graphical Abstract

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

A Novel Emergent Constraint Approach for Refining Regional Climate Model Projections of Peak Flow Timing

Abstract Global climate models (GCMs) are unable to produce detailed runoff conditions at the basin scale. Assumptions are commonly made that dynamical downscaling can resolve this issue. However, given the large magnitude of the biases in downscaled GCMs, it is unclear whether such projections are credible. Here, we use an ensemble of dynamically downscaled GCMs to evaluate this question in the Sierra‐Cascade mountain range of the western US. Future projections across this region are characterized by earlier seasonal shifts in peak flow, but with substantial inter‐model uncertainty (−25 ± 34.75 days, 95% confidence interval (CI)). We apply the emergent constraint (EC) method for the first time to dynamically downscaled projections, leading to a 39% (−28.25 ± 20.75 days, 95% CI) uncertainty reduction in future peak flow timing. While the constrained results can differ from bias corrected projections, the EC is based on GCM biases in historical peak flow timing and has a strong physical underpinning.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2007

Automated Knowledge Discovery From Simulators

A computational method, SimLearn, has been devised to facilitate efficient knowledge discovery from simulators. Simulators are complex computer programs used in science and engineering to model diverse phenomena such as fluid flow, gravitational interactions, coupled mechanical systems, and nuclear, chemical, and biological processes. SimLearn uses active-learning techniques to efficiently address the "landscape characterization problem." In particular, SimLearn tries to determine which regions in "input space" lead to a given output from the simulator, where "input space" refers to an abstraction of all the variables going into the simulator, e.g., initial conditions, parameters, and interaction equations. Landscape characterization can be viewed as an attempt to invert the forward mapping of the simulator and recover the inputs that produce a particular output. Given that a single simulation run can take days or weeks to complete even on a large computing cluster, SimLearn attempts to reduce costs by reducing the number of simulations needed to effect discoveries. Unlike conventional data-mining methods that are applied to static predefined datasets, SimLearn involves an iterative process in which a most informative dataset is constructed dynamically by using the simulator as an oracle. On each iteration, the algorithm models the knowledge it has gained through previous simulation trials and then chooses which simulation trials to run next. Running these trials through the simulator produces new data in the form of input-output pairs. The overall process is embodied in an algorithm that combines support vector machines (SVMs) with active learning. SVMs use learning from examples (the examples are the input-output pairs generated by running the simulator) and a principle called maximum margin to derive predictors that generalize well to new inputs. In SimLearn, the SVM plays the role of modeling the knowledge that has been gained through previous simulation trials. Active learning is used to determine which new input points would be most informative if their output were known. The selected input points are run through the simulator to generate new information that can be used to refine the SVM. The process is then repeated. SimLearn carefully balances exploration (semi-randomly searching around the input space) versus exploitation (using the current state of knowledge to conduct a tightly focused search). During each iteration, SimLearn uses not one, but an ensemble of SVMs. Each SVM in the ensemble is characterized by different hyper-parameters that control various aspects of the learned predictor - for example, whether the predictor is constrained to be very smooth (nearby points in input space lead to similar output predictions) or whether the predictor is allowed to be "bumpy." The various SVMs will have different preferences about which input points they would like to run through the simulator next. SimLearn includes a formal mechanism for balancing the ensemble SVM preferences so that a single choice can be made for the next set of trials.

Burl, Michael↗

NASA NTRS2019

Acoustic Phased Array Quantification of Quiet Technology Demonstrator 3 Advanced Inlet Liner Noise Component

Acoustic phased array flyover noise measurements were acquired as part of the Boeing 737 MAX-7 NASA Advanced Inlet Liner segment of the Quiet Technology Demonstrator 3 (QTD3) flight test program. This paper reports on the processes used for separating and quantifying the engine inlet, exhaust and airframe noise source components and provides sample phased array-based comparisons of the component noise source levels associated with the inlet liner treatment configurations. Full scale flyover noise testing of NASA advanced inlet liners was conducted as part of the Quiet Technology Demonstrator 3 flight test program in July and August of 2018. Details on the inlet designs and testing are provided in the companion paper of Reference 1. The present paper provides supplemental details relating to the acoustic phased array portion of the analyses provided in Ref. 1. In brief, the test article was a Boeing 737MAX-7 aircraft with a modified right hand (starboard side) engine inlet, which consisted of either a production inlet liner, a NASA designed inlet liner or a simulated hard wall configuration (accomplished by applying speed tape over the inlet acoustic treatment areas). In all three configurations, the engine forward fan case acoustic panel was replaced with a unperforated (hardwall) panel. No other modifications to any other acoustic treatment areas were made. The left hand (port side) engine was a production engine and was flown at idle thrust for all measurements in order to isolate the effects of the inlet liners to the right hand engine. As described in Ref. 1, the NASA inlet treatment consists of laterally cut slots (cut perpendicular to the flow direction) which are designed to reduce excrescence drag while maintaining or exceeding the liner acoustic noise reduction capabilities. The NASA inlet liner consists of a Multi-Degree of Freedom (MDOF) design with two breathable septum layers inserted into each honeycomb cell [1]. The aircraft noise measurements were acquired for both takeoff (flaps 1 setting, gear up) and approach (flaps 30 gear up and gear down) configurations. The inlet and flight test configurations are summarized in Table 1. Table 1: Inlet Treatment and Flight Configurations Inlet Forward Fan Case Aircraft Production Hardwall Flaps 1, gear up; flaps 30 gear up; flaps 30 gear down NASA Hardwall Flaps 1, gear up; flaps 30 gear up; flaps 30 gear down Hardwall Hardwall Flaps 1, gear up; flaps 30 gear up; flaps 30 gear down III.Test Description and Hardware The flight testing was conducted at the Grant County airport in Moses Lake, WA, between 27 July and 6 August 2018. The noise measurement instrumentation included 8 flush dish microphones arranged in a noise certification configuration as well as an 840 microphone phased array. The flush dish microphones were used to quantify the levels and differences in levels between the various inlet treatments. The phased array was used to separate and quantify the narrowband (tonal) and broadband noise component levels from the engine inlet/exhaust and from the airframe. Phased array extraction of the broadband component was critical to this study because it allowed for the separation of the inlet component from the total airplane level noise even when it was significantly below the total level. Figure 1 provides an overview of the phased array microphone layout as well as a detailed image of an individual phased array microphone mounted in a plate holder (the microphone sensor is the dot in the center of the plate). The ground plane ensemble array microphones (referred to as “ensemble array” in this paper) were mounted in plates with “flower petal” edges designed to minimize edge scattering effects. Fig. 1 Flyover test microphone layout. The phased array configuration was the result of a progressive development of concepts originally implemented in Ref. 2 and refined over the following years, consisting namely of multiple multi-arm logarithmic spiral subarrays designed to cover overlapping frequency ranges and optimized for various aircraft emission angles. For the present case, the signals from all 840 microphones were acquired on a single system. The 840 microphones were parsed into 11 primary subarray sets spanning from smallest to largest aperture size and labeled accordingly as “a, b, …, k”, where “a” corresponds to the smallest fielded subarray and “k” corresponds to the largest aperture subarray. The apertures ranged from approximately 10 ft to 427 ft in size (in the flight direction) with the subarrays consisting of between 215 and 312 microphones. Figure 2 shows three such subarrays, k, h and a. As done in Ref. 2, microphones were shared between subarrays in order to reduce total channel count. Fig. 2 Sample subarray sizes (20° from overhead – refer to Figure 3a discussion). In addition to the above, each of the 11 primary subarray sets consisted of four subarrays optimized to provide near equivalent array spatial resolution in both the flight and lateral directions within 30 degrees of overhead (i.e., airplane directly above the center of the array), namely, at angles  of 0, ±10, ±20 and ±30 degrees relative to overhead where angle  is defined as shown in Figure 3a. This allowed for optimized aircraft noise measurements from 60 to 120 degree emission angle.6 An example of this pletharray design is shown in Figure 3b for the k subarray. When the aircraft is at overhead, the microphones indicated by the blue markers are used for beamforming. When the aircraft is at angles ±10 degrees from overhead, both the blue and red colored microphones are used, and so on for the ±20 and ±30 degree aircraft locations. See Ref. 3 for extensive details on pletharray design for aeroacoustic phased array testing. 6 In the discussions that follow, emission angle values are used. These are the angles at the time sound is emitted relative to the engine axis and are calculated based on flight path angle, body aircraft body angle with respect to the relative wind direction, and engine axis angle relative to aircraft body angle.

Brusniak, Leon↗

DOE OSTI2021

FY21 Progress Report: SRNL Analysis of ICCWR LCM and WAMS data for Corrosion and Cracking

The development of algorithms for machine learning and data analysis for the 3013 Surveillance Program is a collaborative effort by the Savannah River National Laboratory (SRNL) and the University of South Carolina (USC). For corrosion detection, Laser Confocal Microscope (LCM) or Wide Area 3D Measurement System (WAMS) data is extracted from large binary files, with software written to convert the data to physical attributes (e.g., height, color and grayscale values; all as functions of a location in a plane projection). A user-friendly Matlab Graphical User Interface (GUI) that reads data from either LCM or WAMS files was developed to integrate input data with software developed for processing and evaluation. The GUI can selectively download binary data, interrogate data attributes, label data, flag significant features, execute Machine Learning (ML) algorithms, output parameters for trained ML algorithms, report ML model accuracy with respect to labeled data, and generate graphical representations for various analyses. Features can be called out by user-specified thresholds, manual labeling or machine learning algorithms when they have been completed. The ability to rapidly label data is important because of the volume of data required for training machine learning algorithms. The GUI has the flexibility to allow addition of improved ML algorithms, methods for data visualization, and statistical computations. Statistical analyses via the GUI include areas of pits within a defined range of pit depths, correlations between Red-Green-Blue (RGB) or grayscale intensity and relative surface height, covariances between values associated with features, and feature histograms. The development of supervised machine learning algorithms, however, has been hindered by a lack of training data. The machine learning algorithms for crack identification are being refined but require improvements to the true positive rate for crack detection. This shortcoming is an artifact of the limited training data currently available, perhaps more so than the structure of the neural networks. At present, the best results are had from a consensus over an ensemble of randomly generated Deep Neural Network (DNN) or Convolutional Neural Network (CNN) algorithms. Although the consensus accuracy method has yielded optimum true positive and true negative rates in excess of 80%, additional validation testing is necessary. In addition to the suite of LCM data that was initially used, and which represents the majority of the work presented in this report, WAMS image data was also reviewed at a preliminary level. The review included a comparison between image resolution and dynamic range for each method. WAMS (ZON file) image data was found to have a pixel pitch of 3.69μm compared to 1 μm for the LCM (vk4 file) data, which implies a lower resolution for the WAMS images. Conversely, the ratio of dynamic range of the WAMS data to the LCM data was approximately 41:20 for height data, suggesting that information from WAMS should more accurately determine the depth of pits. At present, the significance of the greater dynamic range of the WAMS data relative to the LCM data has not yet been evaluated.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS2015

Adaptive Shape Control for Aerodynamic Design

We present an approach to aerodynamic optimization in which the shape control is adaptively parameterized. Starting from a coarse set of design variables, a sequence of higher-dimensional nested search spaces is automatically generated. Refinement can be either uniform or adaptive, in which case only the most important shape control is added. The relative importance of candidate design variables is determined by comparing objective and constraint gradients, computed at low cost via adjoint solutions. A search procedure for finding an effective ensemble of shape parameters is also given. We first demonstrate this system on a multipoint drag miminization problem in 2D with many constraints, showing that an adaptive parameterization approach consistently achieves smoother, more robust, and faster design improvement than fixed parameterizations. We also establish a 3D shape- matching benchmark, where we demonstrate that our approach automatically discovers the necessary parameters to match a target shape. By largely automating shape parameterization, this work also aims to remove a time-consuming aspect of shape optimization.

Aerodynamic Design↗

DOE OSTI2025

Adaptive Uncertainty Quantification for Stochastic Hyperbolic Conservation Laws

Here, we propose a predictor-corrector adaptive method for the study of hyperbolic partial differential equations (PDEs) under uncertainty. Constructed around the framework of stochastic finite volume (SFV) methods, our approach circumvents sampling schemes or simulation ensembles while also preserving fundamental properties, in particular hyperbolicity of the resulting systems and conservation of the discrete solutions. Furthermore, we augment the existing SFV theory with a priori convergence results for statistical quantities, in particular push-forward densities, which we demonstrate through numerical experiments. By linking refinement indicators to regions of the physical and stochastic spaces, we drive anisotropic refinements of the discretizations, introducing new degrees of freedom where deemed profitable. To illustrate our proposed method, we consider a series of numerical examples for nonlinear hyperbolic PDEs based on Burgers’ and Euler’s equations.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2023

An Ensemble Neural Network Model for Predicting Rare-Earth Oxide and Silicate Heat Capacities at High Temperature

In this work, a neural network model was developed to predict the constant pressure heat capacity for materials in the rare-earth oxide—silica material space. Several model architectures were trained and tested on heat capacity data generated from first-principles density functional theory calculations. Hyperparameter optimization was performed, and the optimal model was selected for heat capacity predictions. The optimal model architecture was found to have a root-mean-squared error of 5.12 ± 3.37 J/mol-K. The optimal model architecture was then used in a bagging ensemble model trained using the leave-one-group-out method to provide error estimates for model predictions. The out-of-bag score for the ensemble model was 0.997. The predicted heat capacities agree well with the DFT and experimental results and were computed orders of magnitude faster than DFT simulations. Machine learning shows the potential to provide a suitable surrogate model for thermochemical property predictions for candidate environmental barrier coating materials but refining of input material features and model architectures could further improve accuracy for these models.

environmental barrier coatings↗

DOE OSTI2026

Storylines for the 1997 New Year’s Flood: The role of watershed antecedent conditions and future warming in shaping discharge in the Truckee River watershed

The 1997 New Year’s flood was among the most devastating floods in the Truckee River watershed located in western Nevada. This event resulted from complex interactions of flood drivers, such as extreme precipitation, wet antecedent watershed conditions, warm temperatures and rapid snowmelt. We leveraged simulated forcings from the regionally refined mesh capabilities of the Energy Exascale Earth System Model (RRM-E3SM) and a process-based hydrological model to recreate the 1997 New Year’s flood for the Truckee River watershed across four climate warming levels ranging from the current temperatures to + 4° C. For each scenario, we conducted ensemble simulations with the same forcing but with 100 different seasonal watershed antecedent conditions, which were randomly sampled from long-term hydrological simulations. The results show that the 1997 New Year’s flood can be reproduced or exceeded consistently only when the antecedent watershed conditions are wet, specifically when streamflows are above the 75th percentile of the climatological value. There is negligible change in ensemble mean peakflows for Truckee River near Reno; however, there are increases of 18% and 14% under the warming levels of + 3° C and + 4° C, respectively. The increases in peakflows under future climate warming are attributed to wetter antecedent watershed conditions and enhanced snowmelt. Furthermore, the largest increases in peakflows occur at small, high-elevation headwater basins along the Sierra Nevada crest. This study highlights that changes in extreme flood events will result from the complex interplay of multiple flood drivers. It also demonstrates the potential of storyline approaches to analyze future realizations of these extreme events under different climate scenarios.

Climate change impact study↗

DOE OSTI2024

Tropical Interbasin Interaction as Effective Predictors of Late-Spring Precipitation Variability in the Southern Great Plains

Abstract The southern Great Plains experience fluctuating precipitation extremes that significantly impact agriculture and water management. Despite ongoing efforts to enhance forecast accuracy, the underlying causes of these climatic phenomena remain inadequately understood. This study elucidates the relative influence of the tropical Pacific and Atlantic basins on April–May–June precipitation variability in this region. Our partial ocean assimilation experiments using the Community Earth System Model unveil the prominent role of interbasin interaction, with the Pacific and Atlantic contributing approximately 70% and 30%, respectively, to these interbasin contrasts. Our statistical analyses suggest that these tropical interbasin contrasts could serve as a more reliable indicator for late-spring precipitation anomalies than El Niño–Southern Oscillation. The conclusions are reinforced by analyses of seven climate forecasting systems within the North American Multi-Model Ensemble, offering an optimistic outlook for enhancing real-time forecasting of late-spring precipitation in the southern plains. However, the current predictive skills of the interbasin contrasts across the prediction systems are hindered by the lower predictability of the tropical Atlantic Ocean, pointing to the need for future research to refine climate prediction models further. Significance Statement Agriculture and infrastructure in the southern plains face challenges from severe late-spring precipitation extremes. Traditional predictors like El Niño–Southern Oscillation (ENSO) lose effectiveness during the critical spring-to-summer transition, creating a forecasting gap. This study introduces the concept of tropical interbasin interactions, known to enhance seasonal predictability for late-spring precipitation in the southern plains. Novel climate model experiments highlight contributions from the tropical Pacific and Atlantic, offering a promising predictability that potentially surpasses the limitations of ENSO-based predictions. These outcomes hold the potential for developing operational forecasts of late-spring precipitation anomalies in the southern plains, enabling proactive risk management.

Chikamoto, Yoshimitsu↗

DOE OSTI2020

Improving Time Step Convergence in an Atmosphere Model With Simplified Physics: The Impacts of Closure Assumption and Process Coupling

Convergence testing is a common practice in the development of dynamical cores of atmospheric models but is not as often exercised for the parameterization of sub-grid physics. An earlier study revealed that the stratiform cloud parameterizations in several predecessors of the Energy Exascale Earth System Model (E3SM) showed strong time-step sensitivity and slower-than-expected convergence when the model's time step was systematically refined. In this work, a simplified atmosphere model is configured that consists of the spectral-element dynamical core of the E3SM atmosphere model coupled with a large-scale condensation parameterization based on commonly used assumptions. This simplified model also resembles E3SM and its predecessors in the numerical implementation of process coupling and shows poor time-step convergence in short ensemble tests. We present a formal error analysis to reveal the expected time-step convergence rate and the conditions for obtaining such convergence. Numerical experiments are conducted to investigate the root causes of convergence problems. We show that revisions in the process coupling and closure assumption help to improve convergence in short simulations using the simplified model; the same revisions applied to a full atmosphere model lead to significant changes in the simulated long-term climate. This work demonstrates that causes of convergence issues in atmospheric simulations can be understood by combining analyses from physical and mathematical perspectives. Addressing convergence issues can help to obtain a discrete model that is more consistent with the intended representation of the physical phenomena.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2003

Transition-Sensitized Turbulence Models for Compressible and Incompressible Flows

During the grant period from January 1,2002 to December 31,2002 work was carried out on three projects to extend the range of applicability of advanced turbulence models. First, a new transition-sensitized turbulence model was tested and refined. Second, the influence of compressibility on the pressure-strain rate correlation was studied. Third, the relationship between time-filtered large eddy simulation (TLES) and Reynolds-averaged Navier Stokes (RANS) modeling was investigated leading to submission of the article. The transition-sensitized turbulence model encompasses the early-stage transition and turbulent flow regimes describing the evolution of the ensemble mean disturbance energy and dissipation rate. It is founded on a consistent mathematical description of the laminar regime with its linear disturbances and the fully turbulent regime with its stochastic fluctuations. The unified description is provided by the ensemble viewpoint.

Thacker, William D.↗

NASA NTRS2003

Quantum Adiabatic Optimization and Combinatorial Landscapes

In this paper we analyze the performance of the Quantum Adiabatic Evolution (QAE) algorithm on a variant of Satisfiability problem for an ensemble of random graphs parametrized by the ratio of clauses to variables, gamma = M / N. We introduce a set of macroscopic parameters (landscapes) and put forward an ansatz of universality for random bit flips. We then formulate the problem of finding the smallest eigenvalue and the excitation gap as a statistical mechanics problem. We use the so-called annealing approximation with a refinement that a finite set of macroscopic variables (verses only energy) is used, and are able to show the existence of a dynamic threshold gamma = gammad, beyond which QAE should take an exponentially long time to find a solution. We compare the results for extended and simplified sets of landscapes and provide numerical evidence in support of our universality ansatz.

Smelyanskiy, V. N.↗

DOE OSTI2023

Electronic Rearrangement in Steps of Reductive Elimination of Polar Electrophiles Leads to Refinement of Redox Events

The oxidative addition/reductive elimination of polar molecules such as methyl iodide at late metal centers has a strongly supported $S_{N^2}$ mechanism for many key organometallic complexes, including important industrial catalysts. In the reductive elimination direction, it is proposed that a ligand initially dissociates, typically a halide, followed by subsequent nucleophilic attack at the ligand trans to the now vacant site. The prevailing view is the metal reduction occurs upon transferring the electrophile in the $S_{N^2}$ step. Herein, we report the use of an ensemble of computational techniques to characterize the electronic structure of the reactants and intermediates along this reductive elimination pathway. These calculations demonstrate, unexpectedly, that the initiating loss of an anionic ligand from the octahedral highly oxidized structure leads to an electronic rearrangement that shifts electron density from the apical ligand back toward the metal resulting in an inversion of the electron flow between the metal and apical ligand. The anisotropic shift in electron density to the metal disproportionately affects the apical position, which is best described as a Pt → Me dative bond. With this Pt → Me bonding description, our interpretation of the IUPAC oxidation state formalism would assign the intermediate as Pt ΙΙ . Although counterintuitive, the formal and functional reduction of the metal thus occurs upon halide dissociation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗