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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

How can biosphere models simulate enough vegetation biomass in the mountains of the western United States? Implications of meteorological forcing

Most carbon stocks and fluxes in the western United States are found in mountainous terrain, where observations and modeling are difficult. Terrestrial biosphere models generally underestimate above-ground biomass (AGB) over this region. In this report, we identify methods to reduce this underestimation by focusing upon 1) biases in meteorological datasets, 2) model representation of water stress, and 3) spatial resolution. We adopted the widely-used Community Land Model version 4.5 (CLM 4.5) with six different meteorological datasets and found a 6-fold variation in simulated AGB across Utah/Colorado. Simulations underestimated AGB because of warm and dry biases within the meteorological datasets that reduced water availability and restricted plant growth. To eliminate the AGB underestimation we adopted a meteorological dataset designed for complex terrain (gridMET), combined with a representation of plant hydraulic stress (CLM 5.0). Conversely, changes in spatial resolution (meteorological variables and land surface description) had negligible impact on simulated AGB.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Unveiling the complexity of nanodiamond structures

Understanding nanodiamond structures is of great scientific and practical interest. It has been a long-standing challenge to unravel the complexity underlying nanodiamond structures and to resolve the controversies surrounding their polymorphic forms. Here, we use transmission electron microscopy with high-resolution imaging, electron diffraction, multislice simulations, and other supplementary techniques to study the impacts of small sizes and defects on cubic diamond nanostructures. The experimental results show that common cubic diamond nanoparticles display the (200) forbidden reflections in their electron diffraction patterns, which makes them indistinguishable from new diamond (n-diamond). The multislice simulations demonstrate that cubic nanodiamonds smaller than 5 nm can present the d -spacing at 1.78 Å corresponding to the (200) forbidden reflections, and the relative intensity of these reflections increases as the particle size decreases. Our simulation results also reveal that defects, such as surface distortions, internal dislocations, and grain boundaries can also make the (200) forbidden reflections visible. These findings provide valuable insights into the diamond structural complexity at nanoscale, the impact of defects on nanodiamond structures, and the discovery of novel diamond structures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Multiscale thermal hydraulic coupling methods for boiling water reactor simulation

During the last two years, the Virtual Environment for Reactor Applications (VERA) has been extended to simulate boiling water reactors (BWRs). The thermal hydraulic effects present in BWRs are far more complex than those in pressurized water reactors (PWRs). Therefore, the runtime is significantly increase and convergence behavior worse compared to PWRs. Most of the additional runtime is spent during the first few coupled iterations, when the power shape is still rapidly evolving, dramatically affecting the thermal hydraulics (TH). To alleviate the increased computational expense, a multiscale TH coupling approach was developed in VERA in which a highly efficient, simplified TH model is solved for several coupled iterations until the power shape is partially converged. The simplified solution is used to inform the assembly-wise flow distribution in the high-fidelity TH solver CTF, reducing the amount of work required to properly balance the pressure drop in each channel and reducing runtime for the couple calculation. Because the final TH calculations are performed with CTF, there is ultimately no impact on the accuracy of the converged solution. This paper presents the details of this multiscale TH coupling approach, along with results for a 4x4 array of GE-14 fuel bundles and whole-core coupled simulations of the Hatch core. These two cases show that the multiscale approach dramatically reduces the runtime of coupled BWR simulations. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Computationally Efficient Multiscale Neural Networks Applied to Fluid Flow in Complex 3D Porous Media

Abstract The permeability of complex porous materials is of interest to many engineering disciplines. This quantity can be obtained via direct flow simulation, which provides the most accurate results, but is very computationally expensive. In particular, the simulation convergence time scales poorly as the simulation domains become less porous or more heterogeneous. Semi-analytical models that rely on averaged structural properties (i.e., porosity and tortuosity) have been proposed, but these features only partly summarize the domain, resulting in limited applicability. On the other hand, data-driven machine learning approaches have shown great promise for building more general models by virtue of accounting for the spatial arrangement of the domains’ solid boundaries. However, prior approaches building on the convolutional neural network (ConvNet) literature concerning 2D image recognition problems do not scale well to the large 3D domains required to obtain a representative elementary volume (REV). As such, most prior work focused on homogeneous samples, where a small REV entails that the global nature of fluid flow could be mostly neglected, and accordingly, the memory bottleneck of addressing 3D domains with ConvNets was side-stepped. Therefore, important geometries such as fractures and vuggy domains could not be modeled properly. In this work, we address this limitation with a general multiscale deep learning model that is able to learn from porous media simulation data. By using a coupled set of neural networks that view the domain on different scales, we enable the evaluation of large ( $$>512^3$$ > 512 3 ) images in approximately one second on a single graphics processing unit. This model architecture opens up the possibility of modeling domain sizes that would not be feasible using traditional direct simulation tools on a desktop computer. We validate our method with a laminar fluid flow case using vuggy samples and fractures. As a result of viewing the entire domain at once, our model is able to perform accurate prediction on domains exhibiting a large degree of heterogeneity. We expect the methodology to be applicable to many other transport problems where complex geometries play a central role.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Validating Synthetic Galaxy Catalogs for Dark Energy Science in the LSST Era

Large simulation efforts are required to provide synthetic galaxy catalogs for ongoing and upcoming cosmology surveys. These extragalactic catalogs are being used for many diverse purposes covering a wide range of scientific topics. In order to be useful, they must offer realistically complex information about the galaxies they contain. Hence, it is critical to implement a rigorous validation procedure that ensures that the simulated galaxy properties faithfully capture observations and delivers an assessment of the level of realism attained by the catalog. We present here a suite of validation tests that have been developed by the Rubin Observatory Legacy Survey of Space and Time (LSST) Dark Energy Science Collaboration (DESC). We discuss how the inclusion of each test is driven by the scientific targets for static ground-based dark energy science and by the availability of suitable validation data. The validation criteria that are used to assess the performance of a catalog are flexible and depend on the science goals. We illustrate the utility of this suite by showing examples for the validation of cosmoDC2, the extragalactic catalog recently released for the LSST DESC second Data Challenge.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Status of PyGriffin Development for Integration into the NEAMS Workbench

The integration of Griffin into Workbench, by way of the PyGriffin code package, was initiated by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in FY-2022. PyGriffin was developed as a Python wrapper to Griffin to streamline the complex workflow involving mesh, cross section, and Griffin input generation, code execution, and results postprocessing, by improving user experience with high fidelity neutronics analysis through the Workbench GUI interface. PyGriffin can be used as a standalone application or through the PyARC code suite. FY-2023 saw the continued development of PyGriffin to expand its capabilities including advanced post-processing of simulation results and initial development of the Monte Carlo (MC) cross section generation workflow with the Shift MC code. PyGriffin was also approved for open-source software status in FY-2023, initiating plans to move the code repository into an open location. In addition to PyGriffin development, there were many improvements and developments made in PyARC leading to several software releases (latest version is v2.3.0), but the focus of this report is PyGriffin.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Improved honeycomb and hyperhoneycomb lattice Hamiltonians for quantum simulations of non-Abelian gauge theories

Improved Kogut-Susskind Hamiltonians for quantum simulations of non-Abelian Yang-Mills gauge theories are developed for honeycomb (2+1⁢D) and hyperhoneycomb (3+1⁢D) spatial tessellations. This is motivated by the desire to identify lattices for quantum simulations that involve only 3-link vertices among the gauge field group spaces in order to reduce the complexity in applications of the plaquette operator. For the honeycomb lattice, we derive a classically 𝒪⁡(𝑏 2 )-improved Hamiltonian, with 𝑏 being the lattice spacing. Tadpole improvement via the mean-field value of the plaquette operator is used to provide the corresponding quantum improvements. We have identified the (nonchiral) hyperhoneycomb as a candidate spatial tessellation for 3+1⁢D quantum simulations of gauge theories, and determined the associated 𝒪⁡(𝑏)-improved Hamiltonian.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Toward a Fully Integrated Multiphysics Simulation Framework for Fusion Blanket Design

Fusion is an attractive clean-energy solution, thanks to its various advantages, such as reduced radioactivity, little high-level nuclear waste, ample fuel supplies, and increased safety. However, the harsh operating environment introduced by a complex fusion plasma system makes design and integration of fusion blankets incredibly challenging and time-consuming. This work focuses on developing a fully integrated multiphysics simulation framework based on an advanced open-source platform—the Multiphysics Object-Oriented Simulation Environment (MOOSE)—to alleviate the difficulties in fusion blanket design and integration. MOOSE is a massively parallel finite element/volume multiphysics simulation platform that has been widely adopted within the nuclear fission community. Even though fission and fusion are fundamentally different, they involve similar multiphysics phenomena. A fully integrated open-source multiphysics simulation framework tailored for the fusion blanket design will be implemented by leveraging the well-established multiphysics capabilities in MOOSE. Once successfully developed, this fully integrated framework will rapidly evaluate a blanket design concept and offer insights for subsequent iterations. As the first step, we will mainly aim to integrate neutronics analysis, system thermal hydraulics simulation, and full 3-D heat transfer calculations. The efficacy of the integrated framework will be verified using an innovative solid ceramic blanket design. While the project’s final goal is to enable a fully integrated multiphysics simulation platform for various fusion blanket concepts, here this work, as a preliminary step, will mainly focus on a solid ceramic breeder helium-cooled blanket.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Non-conservation and conservation for different formulations of moist potential vorticity

Potential vorticity (PV) is one of the most important quantities in atmospheric science. In the absence of dissipative processes, the PV of each fluid parcel is known to be conserved, for a dry atmosphere. However, a parcel's PV is not conserved if clouds or phase changes of water occur. Recently, PV conservation laws were derived for a cloudy atmosphere, where each parcel's PV is not conserved but parcel-integrated PV is conserved, for integrals over certain volumes that move with the flow. Hence a variety of different statements are now possible for moist PV conservation and non-conservation, and in comparison to the case of a dry atmosphere, the situation for moist PV is more complex. Here, in light of this complexity, several different definitions of moist PV are compared for a cloudy atmosphere. Numerical simulations are shown for a rising thermal, both before and after the formation of a cloud. These simulations include the first computational illustration of the parcel-integrated, moist PV conservation laws. The comparisons, both theoretical and numerical, serve to clarify and highlight the different statements of conservation and non-conservation that arise for different definitions of moist PV.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Modular machine learning-based elastoplasticity: Generalization in the context of limited data

The development of highly accurate constitutive models for materials that undergo path-dependent processes continues to be a complex challenge in computational solid mechanics. Challenges arise both in considering the appropriate model assumptions and from the viewpoint of data availability, verification, and validation. Recently, data-driven modeling approaches have been proposed that aim to establish stress-evolution laws that avoid user-chosen functional forms by relying on machine learning representations and algorithms. However, these approaches not only require a significant amount of data but also need data that probes the full stress space with a variety of complex loading paths. Furthermore, they rarely enforce all necessary thermodynamic principles as hard constraints. Hence, they are in particular not suitable for low-data or limited-data regimes, where the first arises from the cost of obtaining the data and the latter from the experimental limitations of obtaining labeled data, which is commonly the case in engineering applications. In this work, we discuss a hybrid framework that can work on a variable amount of data by relying on the modularity of the elastoplasticity formulation where each component of the model can be chosen to be either a classical phenomenological or a data-driven model depending on the amount of available information and the complexity of the response. The method is tested on synthetic uniaxial data coming from simulations as well as cyclic experimental data for structural materials. The discovered material models are found to not only interpolate well but also allow for accurate extrapolation in a thermodynamically consistent manner far outside the domain of the training data. This ability to extrapolate from limited data was the main reason for the early and continued success of phenomenological models and the main shortcoming in machine learning-enabled constitutive modeling approaches. Training aspects and details of the implementation of these models into Finite Element simulations are discussed and analyzed.

42 ENGINEERING↗
DOE OSTI2021

A simple and practical process modeling methodology for pressure swing adsorption

Although many dynamic models exist for the design and simulation of pressure swing adsorption (PSA) processes, these models involve the solution of a complex system of coupled partial differential equations. Process engineers need a simple, practical, and yet robust short-cut model that helps decide whether to implement a PSA system in a process flowsheet. This work presents a “virtual” moving bed modeling methodology that considers only mass and energy balances and adsorption isotherms to describe the cyclic steady state behavior of PSA systems. Similar to tray efficiencies in distillation calculations, adsorption efficiencies are further introduced to account for system “non-ideality.” Finally, a lab-scale air separation system is used to illustrate the application of this modeling methodology.

42 ENGINEERING↗
DOE OSTI2022

Dynamics of deuterium retention and desorption from plasma-facing materials in fusion reactor-relevant conditions

Hydrogen isotopes retention and desorption during and after discharges in fusion devices are still not well understood due to the complex device conditions and limitations of in-situ diagnostics and measurements. Here, we simulated well-diagnosed recent experiments at the DIII-D facility to benchmark our ITMC-DYN integrated package of modeling deuterium diffusion, retention, and desorption during and after D discharge irradiation. Modeling results were compared with detail experimental data of D desorption fluxes for various irradiation conditions. We predicted the temporal evolution of free and trapped D distribution in tungsten (W) plasma-facing material (PFM). Effects of key parameters namely diffusion coefficient, recombination rate, trapping energies against different defect types, were examined in these simulations. Existing experimental data of these parameters in literature varies significantly which makes it harder to identify key mechanisms and physics responsible for hydrogen isotope retention and desorption. The purpose of this work is to accurately simulate recent well-diagnosed reactor experiments given the uncertainties in such parameters and identify mechanisms responsible for the retention and desorption. We implemented the best identified diffusion, recombination, and trapping parameters in ITMC-DYN package that integrate both various collisional and thermal processes. We predicted, for example, that sample cooling between discharges in DIII-D operations can significantly affect the spatial distribution of trapped D in W under reactor irradiation conditions. Correct prediction of desorption spectra from samples irradiated during 10 DIII-D discharges showed that up to 35% of D can be retained in high binding energy defects such as vacancy clusters or voids.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

A holey cavity for single-transducer 3D ultrasound imaging with physical optimization

Within the compressive sensing (CS) framework, one effective way to increase the likelihood of successful signal reconstruction is to employ random processes in the construction of the sensing matrix. This work presents a 3D holey cavity, with diverse frequency modes, to spectrally code, that is, randomize, the ultrasound wave fields. The simulated results show that the use of such a cavity enables imaging simple or complex targets, such as spheres or the letter E, by only a single transceiver—something that is not possible without the use of a coding structure like the cavity. The effect of noise on imaging results and the size of the targets on the first-order Born approximation (BA) are also investigated. Moreover, this study attempts to optimize the cavity, based on a single numerical metric, such as the sum of singular values (SSV) or mutual coherence (MC). Yet, it will be shown that neither of these metrics can consistently compare the norm-one imaging performance between two cavities of different materials or hole sizes. This leaves finding a quantitative metric for these kinds of optimizations an open problem.

42 ENGINEERING↗
DOE OSTI2021

Ionic Contraction across the Lanthanide Series Decreases the Temperature-Induced Disorder of the Water Coordination Sphere

In liquid, temperature affects the structures of lanthanide complexes in multiple ways that depend upon complex interactions between ligands, anions, and solvent molecules. The relative simplicity of lanthanide aqua ions (Ln 3+ ) make them well suited to determine how temperature induces structural changes in lanthanide complexes. In this work, we performed a combination of ab initio molecular dynamics (AIMD) simulations and extended X-ray absorption fine structure (EXAFS) measurements, both at 25 and 90 °C, to determine how temperature affects the first- and second-coordination spheres of three Ln 3+ (Ce 3+ , Sm 3+ , and Lu 3+ ) aqua ions. AIMD simulations show first lanthanide coordination spheres that are similar at 25 and 90 °C, more so for the Lu 3+ ion that remains as eight-coordinate than for the Ce 3+ and Sm 3+ ions that change their preferred coordination number from nine (at 25 °C) to eight (at 90 °C). The measured EXAFS spectra are very similar at 25 and 90 °C, for the Ce 3+ , Sm 3+ , and Lu 3+ ions, suggesting that the dynamical disorder of the Ln 3+ ions in liquid water is sufficient such that temperature-induced changes do not clearly manifest changes in the structure of the three ions. Both AIMD simulations and EXAFS measurements show very similar structures of the first coordination sphere of the Lu 3+ ion at 25 and 90 °C.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Cooperative Lanthanide Solvation in an Ionic Liquid for Critical Materials Separations

Effectively separating critical materials, including intra-lanthanide separations, is crucial for meeting growing application demands. Liquid–liquid extraction (LLE) is the industry standard for lanthanide separations, where the selectivity can depend on small changes in metal coordination. In this work, we investigate representative lanthanide Eu coordination with a neutral malonamide extractant in an imidazolium bistriflimide ionic liquid (IL) solvent. Through systematic titrations of the water and extractant and under extraction conditions, we observe surprising cooperative Eu solvation with the IL anion and extractant. Time-resolved fluorescence spectroscopy measurements show strong extractant coordination in water-saturated IL. Lifetime measurements show no water coordination, and extended X-ray fine structure spectroscopy data provide a coordination number of 10. Molecular dynamics simulations confirm this coordination number and reveal IL anion coordination in the final Eu complex, even though it is ordinarily a significantly weaker ligand compared to water. The lack of water in the final extracted complex and IL anion coordination potentially explain the increased extraction in LLE systems using ILs, as evidenced by higher distribution ratios for cation exchange extraction, despite the energetic cost of cation transfer to the aqueous phase. These results highlight the opportunities for tuning metal coordination to drive extraction in unique solvent systems.

Carr, Amanda J.↗
DOE OSTI2024

Deciphering the Cofilin Oligomers via Intermolecular Disulfide Bond Formation: A Coarse-Grained Molecular Dynamics Approach to Understanding Cofilin’s Regulation on Actin Filaments

Cofilin, a key actin-binding protein, orchestrates the dynamics of the actomyosin network through its actin-severing activity and by promoting the recycling of actin monomers. Recent experimental work suggests that cofilin also forms functionally distinct oligomers through thiol post-translational modification (PTM) that encourages actin nucleation and assembly. Despite these advances, the structural conformations of cofilin oligomers that modulate actin activity remain elusive because there are combinatorial ways to oxidize thiols in cysteines to form disulfide bonds rapidly. This study employs molecular dynamics simulations to investigate human cofilin 1 as a case study for exploring cofilin dimers via disulfide bond formation. Using the free energy profiling, our simulations unveil a range of probable cofilin dimer structures not represented in current Protein Data Bank entries. These candidate dimers are characterized by their distinct population distributions and relative free energies. Of particular note is a dimer featuring an interface between cysteines 139 and 147 residues, which demonstrates stable free energy characteristics and intriguingly symmetrical geometry. In contrast, the experimentally proposed dimer structure exhibits a less stable free energy profile. Here, we also evaluate frustration quantification based on the energy landscape theory in the protein-protein interactions at the dimer interfaces. Notably, the 39-39 dimer configuration emerges as a promising candidate for forming cofilin tetramers, as substantiated by frustration analysis. Additionally, docking simulations with actin filaments further evaluate the stability of these cofilin dimer-actin complexes. Our findings thus offer a computational framework for understanding the role of thiol post-translational modification cofilin proteins in regulating oligomerization, and the subsequent cofilin-mediated actin dynamics in the actomyosin network.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Local and Global Sensitivity Analysis of a Reactive Transport Model Simulating Floodplain Redox Cycling

Reactive transport models (RTMs) are essential tools that simulate the coupling of advective, diffusive, and reactive processes in the subsurface, but their complexity makes them difficult to understand, develop and improve without accompanying statistical analyses. Although global sensitivity analysis (SA) can address these issues, the computational cost associated with most global SA techniques limits their use with RTMs. In this study, we apply distance-based generalized sensitivity analysis (DGSA), a novel and computationally efficient method of global SA, to a floodplain-scale RTM and compare DGSA results to those from local SA. Our test case focuses on the impact of 17 uncertain environmental parameters on spatially and temporally variable redox conditions within a floodplain aquifer. The input parameters considered include flow and diffusion rates, geochemical reaction rates, and the spatial distribution of sediment facies. Sensitivity was evaluated for three distinct components of the model response, encompassing both multidimensional and categorical output. Parameter rankings differ between local SA and DGSA, due to nonlinear effects of individual parameters and interaction effects between parameters. DGSA results show that fluid residence time, which is controlled by aquifer permeability, generally exerts a stronger control on redox conditions than do geochemical reaction rates. Sensitivity indices also demonstrate that sulfate reduction is key for establishing and maintaining reducing conditions throughout the aquifer. Furthermore, these results provide insights into the key drivers of heterogeneous redox processes within floodplain aquifers, as well as the main sources of uncertainty when modeling complex subsurface systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Physics or Knob‐Tuning? Tropical Anvil Peak Is Captured by GCMs

Tropical anvil clouds peak near 200 hPa and significantly impact Earth's climate, yet its physical realism in coarse‐resolution General Circulation Models (GCMs) remains debated. We examine anvil cloud formation by performing simulations with a GCM with a hierarchy of cloud fraction schemes ranging from a complex prognostic Tiedtke scheme to a simple binary scheme. All schemes consistently reproduce the anvil peak. The robust anvil peak arises because extremely cold temperatures at the upper troposphere facilitate frequent saturation events, producing clouds that disproportionately influence mean cloud fraction. Sensitivity experiments with enhanced evaporation of cloud condensate unexpectedly show increased anvil coverage, highlighting how slight evaporative moistening reinforces local saturation in cold upper‐tropospheric conditions. These results demonstrate that the tropical anvil cloud peak emerges from fundamental thermodynamic constraints, rather than specific cloud fraction parameterization choices.

54 ENVIRONMENTAL SCIENCES↗