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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 1,423 records · Page 79

Simultaneous inference of equation of state parameters and unknown data errors with uncertainty quantification via hierarchical Bayesian posterior maximization

Equations of state (EOSs) are a key component in running hydrodynamic simulations as they relate the thermodynamic states for the material. The Davis reactants EOS is commonly used for modeling high explosives (HEs), and the EOS model parameters are calibrated using material specific data. The calibrations are often performed with uncertainty quantification via Bayesian inference to account for uncertainty in the data and generate ensembles of likely parameters. However, there are relatively few HE data sets to use for calibration and many are historical and lack error information. In this work, we simultaneously calibrate the Davis reactants EOS model parameters and unknown data error terms for the high explosive PBX 9501. To quantify the uncertainty in the models and the data, we use a Bayesian framework for the calibration and compute the hierarchical Bayesian posterior distribution with both a posteriori maximization approach and Markov Chain Monte Carlo. In general, we find that, given our assumptions, the two approaches result in similar calibrated parameters, posterior covariance matrices, and insights about the parameters but that the posterior maximization requires far less computational resources.

97 MATHEMATICS AND COMPUTING↗

Multi-physics modeling of grain growth during solidification in electron beam additive manufacturing of Inconel 718

While experimental work has shown promising results regarding control of additive manufacturing metal grain structure, the effects of processing parameters on the grain structure is difficult to understand and predict from experiment alone. To this end, a modeling framework is developed which sequentially couples a macro-scale, semi-analytic thermal model, and a meso-scale, cellular automata-based microstructure model. This framework is applied to electron beam additive manufacturing of Inconel 718 using a complex spot scan pattern. The model shows that, with the same scan pattern, variations in the spot time and electron-beam current produce thermal histories with significant spatial and temporal differences, which then produce complex solidification conditions from the interplay between molten pools in the same layer and subsequent layers, resulting in vastly different grain structures. Additionally, it is noted that the framework can significantly reduce the computational expenses for coupled thermal-metallurgical problems, and has the potential to be used for component level problems.

36 MATERIALS SCIENCE↗

Electron density measurements and calculations in a helium capacitively-coupled radio-frequency plasma

We report a comparison of inferred electron density (n e ) in a He capacitively-coupled plasma, deduced from laser-collision induced fluorescence measurements, with values computed using a hybrid simulation framework based on particle-in-cell/Monte Carlo collisions simulations and a fluid model for excited He atoms. The studies were carried out for gas pressures between 50 mTorr and 1000 mTorr and peak-to-peak radio-frequency (13.56 MHz) voltages between 150 V and 350 V, in a highly symmetric source equipped with plane-parallel electrodes. A good agreement is found between the experimental and modeling results for n e except at the lowest operating voltages and gas pressures. The (effective) electron temperature (T e ) values derived by the two methods agree as well reasonably within the plasma bulk. The simulation results are used to compare the density distributions of He + and various He excited levels and their major populating and de-populating channels at 100 mTorr and 1000 mTorr.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Improving seasonal precipitation forecasts in the Western United States through statistical downscaling

Abstract Seasonal precipitation forecasts in the western United States are critical resources for water resource management, especially during winter. While current seasonal forecasting systems provide monthly precipitation forecasts operationally, their coarse resolution limits their effectiveness in capturing the localized precipitation patterns and snowpack conditions essential for water resource managers in the mountainous regions. Here, analog statistical downscaling is demonstrated as an effective approach to enhance the spatial resolution of operational seasonal forecasts provided by the North American Multi-Model Ensemble. Downscaling was performed by building an analog ‘library’, in which corresponding model forecasts and observed values during the training period were stored. In the testing period, unseen model forecasts referenced the closest historical forecast from the analog library and applied the corresponding observational value for each point. This analysis indicates that downscaled products can capture localized features more accurately than the original coarse resolution forecasts, reducing forecast error across the western United States. Moreover, downscaling individual ensemble members—rather than downscaling the ensemble mean—further reduces forecasting error for their multi-model ensemble mean products. The greatest error reductions in the downscaled product, measured by root mean squared error (RMSE), were observed at low to mid-elevations (500–2000 meters), with 50%–70% improvement relative to the original forecasts. In the higher elevations (2000 meters and above), changes in RMSE relative to the original forecast were limited to 10%–30% improvements. The improvement is more substantial for forecast systems with 10 ensemble members compared to that with 4 members, but this relationship does not hold for the system with 24 ensemble members. These findings show that analog statistical downscaling can effectively address the spatial limitations of seasonal precipitation forecasts with minimal computational cost, providing a valuable framework for enhancing coarse resolution forecasting products while providing insights into the timing of ensemble mean calculations during the downscaling process.

Vernon, B. (ORCID:0009000891670689)↗

Qualitative and quantitative enhancement of parameter estimation for model-based diagnostics using automatic differentiation with an application to inertial fusion

Parameter estimation using observables is a fundamental concept in the experimental sciences. Mathematical models that represent the physical processes can enable reconstructions of the experimental observables and greatly assist in parameter estimation by turning it into an optimization problem which can be solved by gradient-free or gradient-based methods. In this work, the recent rise in flexible frameworks for developing differentiable scientific computing programs is leveraged in order to dramatically accelerate data analysis of a common experimental diagnostic relevant to laser–plasma and inertial fusion experiments, Thomson scattering. A differentiable Thomson-scattering data analysis tool is developed that uses reverse-mode automatic differentiation (AD) to calculate gradients. By switching from finite differencing to reverse-mode AD, three distinct outcomes are achieved. First, gradient descent is accelerated dramatically to the extent that it enables near real-time usage in laser–plasma experiments. Second, qualitatively novel quantities which require $\mathcal{O}(10^3)$ parameters can now be included in the analysis of data which enables unprecedented measurements of small-scale laser–plasma phenomena. Third, uncertainty estimation approaches that leverage the value of the Hessian become accurate and efficient because reverse-mode AD can be used for calculating the Hessian.

97 MATHEMATICS AND COMPUTING↗

Anomalous low-frequency conductivity in easy-plane XXZ spin chains

Using the framework of generalized hydrodynamics, we compute here the low-frequency spin conductivity σ ( ω ) of XXZ spin chains with easy-plane anisotropy. We find that for almost all values of the anisotropy - 1 < Δ < 1 , the low-frequency conductivity scales anomalously with frequency, as σ ( ω ) ~ 1 / ω . We interpret this anomalous response as a consequence of quasiparticles undergoing Lévy flights. For special values of the anisotropy, the divergence is cut off at low frequencies, so σ ( ω ) has a finite dc limit. These results reveal a hitherto unknown mechanism for anomalous response in integrable systems and also provide a physical explanation of the discontinuous behavior of the spin Drude weight. We use our method to recover that at the isotropic point Δ = 1 , σ ( ω ) ~ ω - 1 / 3 . We support our results with extensive numerical studies using matrix-product operator methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Robustness of electronic screening effects in electron spectroscopies: Example of V 2 O 5

In bulk and low-dimensional extended systems, the screening of excitations by the electron cloud is a key feature governing spectroscopic properties. Widely used computational approaches, especially in the framework of many-body perturbation theory, such as the GW approximation and the resulting approximate Bethe-Salpeter equation, are explicitly formulated in terms of the screened Coulomb interaction. In the present work, we explore the effect of screening in absorption and electron energy loss spectroscopy, concentrating on the effect of local distortions on the screening and elucidating the resulting changes in the various spectra. Using the layered bulk oxide V 2 O 5 as prototype material, we show in which way local distortions affect the screening, and in which way changes in the screening impact electron energy loss and absorption spectra including excitons. We highlight cancellations that make many-body effects in the spectra very robust with respect to structural modifications, while the band structure undergoes significant changes and the nature of the excitations may also be affected. Here, this yields insight concerning the structure-properties relations that are crucial for the use of V 2 O 5 as energy storage material, and more generally, that may be used to optimize the analysis and the calculation of electronic spectra in complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

ACDT: Architected Composite Data Types Trading-in Unfettered Data Access for Improved Execution

With Exascale performance and its challenges in mind, one ubiquitous concern among architects is energy efficiency. Petascale systems projected to Exascale systems are unsustainable at current power consumption rates. One major contributor to system-wide power consumption is the number of memory operations leading to data movement and management techniques applied by the runtime system. To address this problem, we present the concept of the Architected Composite Data Types (ACDT) framework. The framework is made aware of data composites, assigning them a specific layout, transformations and operators. Data manipulation overhead is amortized over a larger number of elements and program performance and power efficiency can be significantly improved. We developed the fundamentals of an ACDT framework on a massively multithreaded adaptive runtime system geared towards Exascale clusters. Showcasing the capability of ACDT, we exercised the framework with two representative processing kernels - Matrix Vector Multiply and the Cholesky Decomposition – applied to sparse matrices. As transformation modules, we applied optimized compress/decompress engines and configured invariant operators for maximum energy/performance efficiency. Additionally, we explored two different approaches based on transformation opaqueness in relation to the application. Under the first approach, the application is agnostic to compression and decompression activity. Such approach entails minimal changes to the original application code, but leaves out potential applicationspecific optimizations. The second approach exposes the decompression process to the application, hereby exposing optimization opportunities that can only be exploited with application knowledge. The experimental results show that the two approaches have their strengths in HW and SW respectively, where the SW approach can yield performance and power improvements that are an order of magnitude better than ACDT-oblivious, hand-optimized implementations.We consider the ACDT runtime framework an important component of compute nodes that will lead towards power efficient Exascale clusters.

exascale↗

Carbon cycle confidence and uncertainty: Exploring variation among soil biogeochemical models

Emerging insights into factors responsible for soil organic matter stabilization and decomposition are being applied in a variety of contexts, but new tools are needed to facilitate the understanding, evaluation, and improvement of soil biogeochemical theory and models at regional to global scales. To isolate the effects of model structural uncertainty on the global distribution of soil carbon stocks and turnover times we developed a soil biogeochemical testbed that forces three different soil models with consistent climate and plant productivity inputs. The models tested here include a first-order, microbial implicit approach (CASA-CNP), and two recently developed microbially explicit models that can be run at global scales (MIMICS and CORPSE). When forced with common environmental drivers, the soil models generated similar estimates of initial soil carbon stocks (roughly 1,400 Pg C globally, 0–100 cm), but each model shows a different functional relationship between mean annual temperature and inferred turnover times. Subsequently, the models made divergent projections about the fate of these soil carbon stocks over the 20th century, with models either gaining or losing over 20 Pg C globally between 1901 and 2010. Single-forcing experiments with changed inputs, temperature, and moisture suggest that uncertainty associated with freeze-thaw processes as well as soil textural effects on soil carbon stabilization were larger than direct temperature uncertainties among models. Finally, the models generated distinct projections about the timing and magnitude of seasonal heterotrophic respiration rates, again reflecting structural uncertainties that were related to environmental sensitivities and assumptions about physicochemical stabilization of soil organic matter. Here, by providing a computationally tractable and numerically consistent framework to evaluate models we aim to better understand uncertainties among models and generate insights about factors regulating the turnover of soil organic matter.

54 ENVIRONMENTAL SCIENCES↗

TChem 2.0

The TChem toolkit is an object-oriented C++ software library that enables numerical simulations using complex chemistry and facilitates the analysis of detailed kinetic models. The toolkit provides capabilities for thermodynamic properties and gas-phase and surface chemistry. The computations rely on the Kokkos framework for parallel execution on many-core and GPU-based platforms. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525. SAND2021-2752 O

Kim, Kyungjoo↗

DLIO: A DATA-CENTRIC BENCHMARK FOR DEEP LEARNING APPLICATIONS

SF-22-136 Deep learning has been shown as a successful method for various tasks, and its popularity results in numerous open-source deep learning software tools. Deep learning has been applied to a broad spectrum of scientific domains such as cosmology, particle physics, computer vision, fusion, and astrophysics. Scientists have performed a great deal of work to optimize the computational performance of deep learning frameworks. However, the same cannot be said for I/O performance. As deep learning algorithms rely on big-data volume and variety to effectively train neural networks accurately, I/O is a significant bottleneck on large-scale distributed deep learning training. DLIO, is a novel representative benchmark suite built based on the I/O profiling of the selected workloads. DLIO can be utilized to accurately emulate the I/O behavior of modern deep learning applications. Using DLIO, application developers and system software solution architects can identify potential I/O bottlenecks in their applications and guide optimizations to boost the I/O performance leading to lower training times. The storage vendor can also use DLIO as a guide for designing and optimize the storage and filesystem targeting at deep learning application.

ZHENG, HUIHUO↗

pnnl/eqc

EQC is a software framework for smart distributed quantum computer management and organization for variational quantum algorithms. EQC utilizes smart real time management of multiple independent quantum processors to maximize variational quantum algorithm throughput, for improved converged performance and improved rate of convergance.

Central, PNNL Developer↗

Transparent Asynchronous Zero-copy Remote I/O (TAZeR)

Transparent Asynchronous Zero-copy Remote I/O (TAZeR) is a framework built to facilitate grid computing by easing the memory movement and management across geographically separated computing resources. TAZeR employs a multiclient/ multi-server paradigm where data is stored at on a remote server. Users preload an interposing library which upon application start-up, stands up an ephemeral lightweight client. The client captures POSIX I/O calls to TAZeR meta-files which contains the IP address/port of the remote server, the location of the file on remote server, and additional meta-data. The client connects to the server using this information and begins downloading the file in parts optionally compressing the data.

Friese, Ryan↗

Shockley-Queisser analysis of the temperature-efficiency correlation of solar cells in the presence of non-radiative heat transfer

An empirical negative T cell − η correlation has been widely applied, without careful justifications, to evaluate the efficiency ( η ) increase of solar cells due to their temperature ( T cell ) decrease. Here, a framework is introduced to simultaneously compute T cell and η . This model confirms the negative T cell − η correlation if the above-bandgap absorptivity ( α I ) is not suppressed in the optimization of the sub-bandgap reflectivity ( ρ II ) or the infrared emissivity, otherwise it may suggest a positive correlation. It further gives a guideline to enhance η of silicon cells under typical conditions: every 1% increase of α I is equivalent to a 57% increase of ρ II .

14 SOLAR ENERGY↗

Recherche du boson de Higgs dans l'état final dimuonique et étude de l'asymétrie de production de la paire top antitop avec l'expérience DO auprès du Tevatron; Higgs boson search in the dimuonique final state and study of the top pair antitop production asymmetry with the DO experiment at the Tevatron.

Two high energy particle physics analyses are presented in this PhD report using events with two leptons oppositely charged and with missing transverse energy. These events are selected using 9.7 fb-1 of total pp collisions data collected with the DØ detector at the TeVatron at √s=1.96 TeV.The first analysis is the research of the Higgs boson decaying in the H→WW→μνμν channel. No significant excess above the background prediction is observed.Upper limits on Higgs boson production cross-section are computed in the standard model framework but also in the 4th generation of fermions and in the fermiophobic coupling to Higgs boson hypotheses. In order to validate the research methodology, the W boson pair production cross-section is measured.The second analysis is the measurement of the forward-backward asymmetry of the tt pair production. This is the first measurement in the dileptonic channel at DØ experiment. In this context, a new tt pair kinematic reconstruction is used (matrix element method) to give a raw measurement of the forward-backward asymmetry. Thanks to a dedicated calibration method, we give a final measurement of AFB=18.0 ± 6.0 (stat) ± 3.3 (syst).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Evaluating the Impact of Ocean Eddies in the Global Marine Carbon Cycle

The ocean plays a crucial role in the Earth’s carbon cycle due to its ability to exchange carbon dioxide (CO2) with the atmosphere, and subsequently store it for long periods of time. Part of this sequestration is due to a mechanism known as the Biological Pump, a process where phytoplankton and autotrophic bacteria convert dissolved CO2 to organic matter via photosynthesis, much of which ends up sinking and can remain in the deep ocean for hundreds or thousands of years. If the strength of the Biological Pump changes due the human-induced increase in atmospheric CO2, it will affect the rate of global warming. Earth System Models (ESMs) are now including ocean biogeochemical processes in order to quantify changes in the global carbon cycle under climate change scenarios by embedding a model that represents ocean chemistry and the dynamics of marine ecosystems within an ocean circulation framework. Due to the increased computational cost of including marine biogeochemistry (BGC), they are typically run with relatively low complexity and coarse horizontal grid resolution. Our project utilizes Institutional Computing power to undertake an ESM simulation using a moderate complexity BGC model (35 constituents) and an increased grid resolution that allows the formation of turbulent mesoscale eddies (30 to 200 km in size) in the ocean. Comparing with low resolution runs will allow us to assess whether standard ESMs are biased in their representation of the carbon cycle due to parameterized effects of sub-grid scale physics.

54 ENVIRONMENTAL SCIENCES↗

Virtual Integrated Battery Environment (VIBE): Version 1.2 Release Documentation

As part of the CAEBAT (Computer Aided Engineering for Batteries) activities, ORNL developed a flexible, robust, and computationally scalable open-architecture framework that integrates multi-physics and multi-scale battery models. The physics phenomena of interest include charge and thermal transport, electrochemical reactions, and mechanical stresses. They operate and interact across the porous 3D structure of the electrodes (cathodes an d anodes), the solid or liquid electrolyte system and the other battery components. The underlying lower-length processes are accounted for through closure equations and sub-models that are based on resolved quantities.

25 ENERGY STORAGE↗

Evaluating the Impact of Ocean Eddies in the Global Marine Carbon Cycle

The ocean plays a crucial role in the Earth’s carbon cycle due to its ability to exchange carbon dioxide (CO 2 ) with the atmosphere, and subsequently store it for long periods of time. Part of this sequestration is due to a mechanism known as the Biological Pump, a process where phytoplankton and autotrophic bacteria convert dissolved CO 2 to organic matter via photosynthesis, much of which ends up sinking and can remain in the deep ocean for hundreds or thousands of years. If the strength of the Biological Pump changes due the human-induced increase in atmospheric CO 2 , it will affect the rate of global warming. Earth System Models (ESMs) are now including ocean biogeochemical processes in order to quantify changes in the global carbon cycle under climate change scenarios by embedding a model that represents ocean chemistry and the dynamics of marine ecosystems within an ocean circulation framework. Due to the increased computational cost of including marine biogeochemistry (BGC), they are typically run with relatively low complexity and coarse horizontal grid resolution. Our project utilizes Institutional Computing power to undertake an ESM simulation using a moderate complexity BGC model (35 constituents) and an increased grid resolution that allows the formation of turbulent mesoscale eddies (30 to 200 km in size) in the ocean. Comparing with low resolution runs will allow us to assess whether standard ESMs are biased in their representation of the carbon cycle due to parameterized effects of sub-grid scale physics.

54 ENVIRONMENTAL SCIENCES↗