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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Atmospheric ice nucleation

Atmospheric ice nucleation is crucial for global precipitation and affects the structure, lifetime and reflectivity of clouds, thereby impacting climate. Ice nucleates in various ways from aerosol particles, termed ice-nucleating particles, over an extensive temperature and humidity range. Quantifying the kinetic and thermodynamic regimes of nucleation is necessary to relate fundamental physics to theoretically based predictions of ice formation for implementation in cloud and climate models. We review how the molecular picture of ice nucleation has advanced in recent years and consequential impacts on the interpretation and parameterization of ice nucleation. Advances include the role of interfacial free energy and pressure on ice nucleation rates, mobility regions of water that generate the critical ice nucleus, classical and non-classical pathways of nucleation, the type of ice polymorph that forms, the impact of solutes on freezing and the role of nanopores as surface features promoting ice nucleation. We also introduce currently debated and evaluated freezing parameterizations for application in model environments. Finally, we outline what we believe are the current needs for improving predictive understanding of ice nucleation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Effects of MOF linker rotation and functionalization on methane uptake and diffusion

The flexible degrees of freedom in metal–organic frameworks (MOFs) can have significant effects on guest molecule behavior. However, in the majority of studies applying molecular simulations to MOFs, the framework is assumed to be rigid in order to minimize computational cost. Here, in this work, we assess the significance of this assumption on a representative example of methane uptake and diffusion in UiO-66. We introduce an open-source code to modify MOFs through functionalization and linker rotation and we perform Grand Canonical Monte Carlo and molecular dynamics simulations of methane in each of the functionalized and linker-rotated derivatives of UiO-66. We find that linker rotation moderately influences methane uptake and significantly influences methane diffusion. Our assessment provides ranges of property values that serve as measures of uncertainty of these two properties associated with linker rotation. We further determine that void volume fraction and minimum pore size are the features that govern methane uptake and diffusion, respectively. These findings illustrate the impact of linker rotation on MOFs and provide design principles to guide future investigations.

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

Shock-reshock of zirconium to explore the effect of microstructure on the alpha-omega phase transformation

Phase transformations play an important role in the mechanical behavior of materials subjected to extreme loading conditions. A series of shock-reshock experiments were fielded to determine whether the phase transitions in materials are significantly enhanced or inhibited by preexisting microstructural features. Polycrystalline zirconium samples were shock loaded using gas-gun plate impact and soft recovered to examine microstructure using electron backscatter diffraction (EBSD). Drive conditions were varied to study the (hcp) alpha to (hexagonal) omega solidsolid phase transformation. Recovered samples were then subjected to a second shock loading event to determine the change in material behavior as a function of pre-shock microstructure. Crystallography of phase fragments in the final microstructure showed that prior twinning (formed during the shock to a peak stress below the transition threshold) appeared to suppress omega formation/retention after reshock. Conversely, when a material was initially shocked into the omega phase field, retained-omega was not found to have a large impact on subsequent omega formation during reshock. This suggests that nucleation and growth of omega phase are important processes, and the relative activity of nucleation vs. growth processes is modified by a pre-existing substructure. Additionally, orientation relationships reveal a reverse transformation pathway (omega to alpha) dominates the final microstructure, suggesting significant grain growth in the omega phase field is possible even for dynamic timescales.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A discussion on various experimental methods of impact ionization coefficient measurement in GaN

Impact ionization coefficients play a critical role in semiconductors. In addition to silicon, silicon carbide and gallium nitride are important semiconductors that are being seen more as mainstream semiconductor technologies. As a reflection of the maturity of these semiconductors, predictive modeling has become essential to device and circuit designers, and impact ionization coefficients play a key role here. Recently, several studies have measured impact ionization coefficients. We dedicated the first part of our study to comparing three experimental methods to estimate impact ionization coefficients in GaN, which are all based on photomultiplication but feature characteristic differences. The first method inserts an InGaN hole-injection layer, the accuracy of which is challenged by the dominance of ionization in InGaN, leading to possible overestimation of the coefficients. The second method utilizes the Franz–Keldysh effect for hole injection but not for electrons, where the mixed injection of induced carriers would require a margin of error. The third method uses complementary p–n and n–p structures that have been at the basis of this estimation in Si and SiC and leans on the assumption of a constant electric field, and any deviation would require a margin of error. In the second part of our study, we evaluated the models using recent experimental data from diodes demonstrating avalanche breakdown.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

The mole genome reveals regulatory rearrangements associated with adaptive intersexuality

Linking genomic variation to phenotypical traits remains a major challenge in evolutionary genetics. In this study, we use phylogenomic strategies to investigate a distinctive trait among mammals: the development of masculinizing ovotestes in female moles. By combining a chromosome-scale genome assembly of the Iberian mole, Talpa occidentalis, with transcriptomic, epigenetic, and chromatin interaction datasets, we identify rearrangements altering the regulatory landscape of genes with distinct gonadal expression patterns. These include a tandem triplication involving CYP17A1, a gene controlling androgen synthesis, and an intrachromosomal inversion involving the pro-testicular growth factor gene FGF9, which is heterochronically expressed in mole ovotestes. Transgenic mice with a knock-in mole CYP17A1 enhancer or overexpressing FGF9 showed phenotypes recapitulating mole sexual features. Our results highlight how integrative genomic approaches can reveal the phenotypic impact of noncoding sequence changes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

“Gray Zone” Simulations Using a Three-Dimensional Planetary Boundary Layer Parameterization in the Weather Research and Forecasting Model

Abstract Generating accurate weather forecasts of planetary boundary layer (PBL) properties is challenging in many geographical regions, oftentimes due to complex topography or horizontal variability in, for example, land characteristics. While recent advances in high-performance computing platforms have led to an increase in the spatial resolution of numerical weather prediction (NWP) models, the horizontal gridcell spacing (Δ x ) of many regional-scale NWP models currently fall within or are beginning to approach the gray zone (i.e., Δ x ≈ 100–1000 m). At these gridcell spacings, three-dimensional (3D) effects are important, as the most energetic turbulent eddies are neither fully parameterized (as in traditional mesoscale simulations) nor fully resolved [as in traditional large-eddy simulations (LES)]. In light of this modeling challenge, we have implemented a 3D PBL parameterization for high-resolution mesoscale simulations using the Weather Research and Forecasting Model. The PBL scheme, which is based on the algebraic model developed by Mellor and Yamada, accounts for the 3D effects of turbulence by calculating explicitly the momentum, heat, and moisture flux divergences in addition to the turbulent kinetic energy. In this study, we present results from idealized simulations in the gray zone that illustrate the benefit of using a fully consistent turbulence closure framework under convective conditions. While the 3D PBL scheme reproduces the evolution of convective features more appropriately than the traditional 1D PBL scheme, we highlight the need to improve the turbulent length scale formulation. Significance Statement The spatial resolution of weather models continues to increase at a rapid rate in accordance with the enhancement of computing power. As a result, smaller-scale atmospheric features become more explicitly resolved. However, most numerical models still ignore the impact of horizontal weather variations on boundary layer flows, which becomes more important at these smaller spatial scales. To address this issue, we have implemented a new modeling approach, using fundamental principles, which accounts for horizontal variability. Our results show that including three-dimensional effects of turbulence is necessary to achieve realistic boundary layer characteristics. This novel technique may be useful for many applications including complex terrain flows, pollutant dispersion, and surface–atmosphere interaction studies.

Juliano, Timothy W.↗
DOE OSTI2024

Living-off-the-land Techniques Unlikely to Supplant Energy Sector-Focused OT-Specific Malware

Despite increased reports of energy sector-focused threat actors using living-off-the-land (LOTL) techniques, it is unlikely LOTL techniques will wholly supplant malware in energy sector operational technology (OT)-focused cyber operations. Threat actors leverage LOTL techniques to access energy sector networks, abstracting process information and maintaining persistence. Although threat actors using LOTL techniques have successfully interrupted energy sector industrial control environments, designed features of OT-specific malware likely increase the cyber-physical impact of an attack and delay recovery of critical functions and services. Malicious actors will very likely continue to use LOTL techniques for stealth, while designing malware to bolster final impacts on cyber-physical systems in energy sector OT environments.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Comparison of RESRAD-ONSITE and PRG/DCC Calculators and Application to Navy Environmental Media

The purpose of this project is to develop an improved Navy-wide approach for estimating risk and calculating cleanup goals for radiologically impacted environmental media (e.g., soils). This comparative analysis focused on the new features added (or improved) to the PRG/DCC Calculators since the 2015 comparison study (Yu et al. 2015a). RESRAD-ONSITE code Version 7.2 and the PRG/DCC Calculators available on the USEPA website between January and June of 2024 were used.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

JUSTIFI: Open-Source Software for Identifying and Quantifying Non-Energy Benefits

The integration of Non-Energy Benefits (NEBs) into energy efficiency initiatives is essential for operational excellence in manufacturing. This presentation and software demonstration explore how quantifying NEBs such as improved safety, increased quality, and enhanced productivity, can strengthen business cases for energy investments, leading to better payback periods and alignment with organizational goals. We introduce JUSTIFI, a free, open-source software by the U.S. Department of Energy that aids in the measurement of NEBs and enhances understanding of their impact on Key Performance Indicators (KPIs) and return on investment (ROI). JUSTIFI features an intuitive interface for identifying NEBs, customizable reporting tools, and comprehensive system cataloging, empowering companies to effectively communicate the value of energy efficiency projects. By leveraging this innovative tool, organizations can better navigate energy efficiency assessments and drive support for their energy management initiatives.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

The fully coupled regionally refined model of E3SM version 2: overview of the atmosphere, land, and river results

Abstract. This paper provides an overview of the United States (US) Department of Energy's (DOE's) Energy Exascale Earth System Model version 2 (E3SMv2) fully coupled regionally refined model (RRM) and documents the overall atmosphere, land, and river results from the Coupled Model Intercomparison Project 6 (CMIP6) DECK (Diagnosis, Evaluation, and Characterization of Klima) and historical simulations – a first-of-its-kind set of climate production simulations using RRM. The North American (NA) RRM (NARRM) is developed as the high-resolution configuration of E3SMv2 with the primary goal of more explicitly addressing DOE's mission needs regarding impacts to the US energy sector facing Earth system changes. The NARRM features finer horizontal resolution grids centered over NA, consisting of 25→100 km atmosphere and land, a 0.125∘ river-routing model, and 14→60 km ocean and sea ice. By design, the computational cost of NARRM is ∼3× of the uniform low-resolution (LR) model at 100 km but only ∼ 10 %–20 % of a globally uniform high-resolution model at 25 km. A novel hybrid time step strategy for the atmosphere is key for NARRM to achieve improved climate simulation fidelity within the high-resolution patch without sacrificing the overall global performance. The global climate, including climatology, time series, sensitivity, and feedback, is confirmed to be largely identical between NARRM and LR as quantified with typical climate metrics. Over the refined NA area, NARRM is generally superior to LR, including for precipitation and clouds over the contiguous US (CONUS), summertime marine stratocumulus clouds off the coast of California, liquid and ice phase clouds near the North Pole region, extratropical cyclones, and spatial variability in land hydrological processes. The improvements over land are related to the better-resolved topography in NARRM, whereas those over ocean are attributable to the improved air–sea interactions with finer grids for both atmosphere and ocean and sea ice. Some features appear insensitive to the resolution change analyzed here, for instance the diurnal propagation of organized mesoscale convective systems over CONUS and the warm-season land–atmosphere coupling at the southern Great Plains. In summary, our study presents a realistically efficient approach to leverage the fully coupled RRM framework for a standard Earth system model release and high-resolution climate production simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

SUHMO: an adaptive mesh refinement SUbglacial Hydrology MOdel v1.0

Abstract. Water flowing under ice sheets and glaciers can have a strong influence on ice dynamics, particularly through pressure changes, suggesting that a comprehensive ice sheet model should include the effect of basal hydrology. Modeling subglacial hydrology remains a challenge, however, mainly due to the range of spatial and temporal scales involved – from subglacial channels to vast subglacial lakes. Additionally, networks of subglacial drainage channels dynamically evolve over time. To address some of these challenges, we have developed an adaptive mesh refinement (AMR) model based on the Chombo software framework. We extend the model proposed by Sommers et al. (2018) with a small but significant change to accommodate the transition from unresolved to resolved flow features. We handle the strong nonlinearities present in the equations by resorting to an efficient nonlinear full approximation scheme multigrid (FAS-MG) algorithm. We outline the details of the algorithm and present convergence analysis results demonstrating its good performance. Additionally, we present results validating our approach, using test cases from the Subglacial Hydrology Model Intercomparison Project (SHMIP) (de Fleurian et al., 2018). We finish by presenting a more complex, 100 km-by-100 km synthetic test case with peaks and valleys that we use to investigate the effective pressure distribution as the number of AMR levels increases. These preliminary results suggest that a minimum spatial resolution is needed to properly capture channel features, but additional work is required to precisely quantify this and its impact on accurately modeling the coupled ice sheet–hydrology system. The efficiency of our approach, relying on localized refinement, is also demonstrated. Future work will include coupling the SUbglacial Hydrology MOdel (SUHMO) with the BISICLES AMR ice sheet model (Cornford et al., 2013), both built on the same numerical framework.

58 GEOSCIENCES↗
DOE OSTI2023

Urban-Scale Heat Wave Visualization: WRF-UCM modeling in Los Angeles, California

This visualization includes an E3SM-based animation of temperatures in North America during the July 2018 heat wave, followed by a higher resolution focus over Los Angeles using the WRF-UCM model to illustrate neighborhood-scale temperatures that account for urban features like buildings, waste heat, and vegetation, as well as sea breeze impacts. Finally, we show the potential impact of cool roofs to reduce temperatures.

Vahmani, Pouya↗
DOE OSTI2020

Rapidly solidifying Pb-free Sn-Ag-Cu-Al or Sn-Cu-Al solder

A solder alloy includes Sn, optional Ag, Cu, and Al wherein the solder alloy composition together with the solder alloy superheat temperature and rapid cooling rate from the superheat temperature are controlled to provide a dispersion of fine hard Cu—Al intermetallic particles in an as-solidified solder alloy microstructure wherein the particles are retained even after multiple solder reflow cycles often used in modern electronic assembly procedures to provide a particle strengthening to the solder joint microstructure as well as exert a grain refining effect on the solder joint microstructure, providing a strong, impact- and thermal aging-resistant solder joint that has beneficial microstructural features and is substantially devoid of Ag3Sn blades.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhancing Unknown Waveform Detection by Learning Intra and Inter-domain Dependencies with Advanced Attention Fusion Mechanisms

Detection of unknown waveforms in mission-critical communications is a crucial area of interest for the Department of Energy (DoE). Traditional methods and recent deep learning-based approaches often assume that the training set includes all possible classes, which is impractical for detecting new waveforms. This limitation gives rise to the problem of open-set recognition (OSR), which involves correctly identifying known classes while detecting and rejecting unknown or unseen classes. To address this limitation, we propose a novel dual-domain complex-valued neural architecture that jointly processes time-domain and frequency-domain signal representations using transformer mechanisms. A transformer model is a deep learning architecture that uses self-attention mechanisms to process and learn relationships in sequential data. Our model employs a cosine similarity loss to extract domain-specific features and incorporates a transformer architecture in the latent space to weigh the importance of different features from the time and frequency domains. The transformer layer includes stacked self-attention and cross-attention modules to learn intra-domain and inter-domain dependencies, creating a more holistic signal representation. An attention-based fusion module intelligently combines the time and frequency-domain features using multi-head attention, enabling the network to learn the optimal feature for each domain in each input signal. Quantitative results demonstrate the impact of these architectural choices on overall performance, showing significant improvement after incorporating self and cross-attention modules and using complex attention fusion over simple weighted fusion. Our ongoing work will focus on addressing the limitations of threshold-based OSR methods by developing a novel generative framework that integrates a conditional diffusion probabilistic model (DPM). DPM is a generative framework that learns to synthesize complex data by reversing a gradual noising process using a neural network trained to denoise step-by-step. Our goal is to leverage the inherent strengths of DPMs for identifying unknown signals more robustly. One primary advantage of using a DPM is its ability to provide a more reliable anomaly score based on the model's reconstruction error, rather than relying solely on classifier confidence. Additionally, the iterative denoising process of DPMs makes this approach naturally resilient to low Signal-to-Noise Ratio (SNR) conditions, where traditional methods often fail. By implementing this generative framework, we aim to enhance the model's capability to accurately detect unknown waveforms and maintain performance in challenging environments.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Phase-field modeling of aging-induced microstructure evolution in pentaerythritol tetranitrate thin films and ramifications for shock initiation

Aging of energetic materials may change performance and affect their safety and reliability, but the relationship between microstructure changes induced by aging and consequent performance changes has not been fully established. This work presents results of phase-field method simulations used to model microstructure evolution of vapor-deposited pentaerythritol tetranitrate (PETN) thin films. Simulated aging is shown to induce grain coarsening and substantial changes of the configuration of porosity in the film: Specifically, we show that porosity tends to concentrate in large pores to a greater degree in aged films, a state that is arrived at by closure or consolidation of small pores. To evaluate the performance of the as-deposited and aged films, we perform two-dimensional hydrocode flyer-film impact simulations that incorporate the phase-field output microstructures directly, permitting us to connect features therein to changes in reactivity, a key metric of energy output for shock initiation. The results demonstrate that declining sensitivity obtained for the simulated aged films can be correlated with the loss of fine-structured pores relatively early in the aging process, while long-term microstructure evolution that gradually alters the shape of large, branching pores is less impactful. Finally, we discuss commonalities and discrepancies between our simulation results and high-throughput initiation experiments on shock initiation of aged PETN thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structure-performance relationships in lignin-based transesterification vitrimers: The role of lignin structural features

Lignin has been hailed as an ideal renewable alternative for petrochemical-based prepolymers in material synthesis for a sustainable and circular economy, due to its abundant aromatic network and high carbon content. However, the properties and performance of lignin-derived macromolecules are strongly influenced by the lignin itself. While numerous studies have explored the impact of lignin content on the thermomechanical performance of lignin-based vitrimers, literature on how the inherent structural features of lignin affect these properties is scanty. In this study, hardwood organosolv lignin was fractionated in ethyl acetate, ethanol, and acetone to obtain lignin fractions with varying structural characteristics. These fractions were then modified through carboxylation and crosslinked with epoxidized soybean oil (ESO) at a hydroxyl to epoxy group ratio of 1:1 to produce lignin-based transesterification vitrimers (LVs). The thermal properties (i.e. glass transition temperature and thermal stability), tensile strength, storage modulus, and stress relaxation behavior of the LVs were studied and carefully related to the structural features of lignin. The results revealed a positive relationship between strong hydroxyl content in modified lignin and the tensile strength (5.10–9.71 MPa), storage modulus (1099.4 – 1372.8 MPa), crosslinking density, and stress relaxation of the LVs. Additionally, both the storage modulus and tensile strength exhibited a positive relationship with the ratio of rigid linkages in modified lignin, while lignin molecular weight was found to significantly impact the thermal properties of LVs (i.e Tg and thermal stability). This study not only highlights the valorization of lignin in vitrimer synthesis but also provide insights for designing lignin-based materials with tailored properties for specific applications.

Bio-based polymer↗
DOE OSTI2025

Assessing the Role of Hydrodynamics in Enhancing Height-Above-the-Nearest-Drainage Derived Synthetic Rating Curves: A Comparative Study in the Wu River Basin, Taiwan

The conventional approach to generating synthetic rating curves (SRC) using the Height-Above-the-Nearest-Drainage (HAND) method typically relies on the assumption of uniform flow, such as Manning's equation, to establish stage-discharge ratings. The zero-physics application of the uniform flow equation is insufficient for capturing detailed hydraulic features (e.g., backwater effect) and neglects the hydraulic effects from adjacent channels. This lack of hydrodynamic computation can impact the accuracy and effectiveness of riverine flood risk estimation and management. To reduce this foreseeable error, we introduce the HAND-hd workflow, which integrates sophisticated hydrodynamic computations in the production of HAND-based SRC with hydrodynamic features (SRC hd ). The results indicate that SRC hd demonstrates consistent agreement with both gauge observations and benchmark solutions. Additionally, the comparative analysis suggests that SRC hd provides notable improvements in stage-discharge ratings over conventional HAND-based SRCs, particularly in channels with mild bed gradients, where it reduces water stage prediction errors and percent biases. In steeper channel segments, SRC hd maintains comparable accuracy to conventional methods. The comprehensive evaluation in this study emphasizes the potential discrepancies and inaccuracies associated with the adoption of the uniform flow assumption in the conventional HAND-SRCs and addresses the necessity of including hydrodynamic physics in the application of HAND-based SRC (e.g., inundation map) in channels with mild gradients.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Improved recovery of cell-cycle gene expression in Saccharomyces cerevisiae from regulatory interactions in multiple omics data

Gene expression is regulated by DNA-binding transcription factors (TFs). Together with their target genes, these factors and their interactions collectively form a gene regulatory network (GRN), which is responsible for producing patterns of transcription, including cyclical processes such as genome replication and cell division. However, identifying how this network regulates the timing of these patterns, including important interactions and regulatory motifs, remains a challenging task. Results We employed four in vivo and in vitro regulatory data sets to investigate the regulatory basis of expression timing and phase-specific patterns cell-cycle expression in Saccharomyces cerevisiae . Specifically, we considered interactions based on direct binding between TF and target gene, indirect effects of TF deletion on gene expression, and computational inference. We found that the source of regulatory information significantly impacts the accuracy and completeness of recovering known cell-cycle expressed genes. The best approach involved combining TF-target and TF-TF interactions features from multiple datasets in a single model. In addition, TFs important to multiple phases of cell-cycle expression also have the greatest impact on individual phases. Important TFs regulating a cell-cycle phase also tend to form modules in the GRN, including two sub-modules composed entirely of unannotated cell-cycle regulators ( STE12-TEC1 and RAP1-HAP1-MSN4 ). Conclusion Our findings illustrate the importance of integrating both multiple omics data and regulatory motifs in order to understand the significance regulatory interactions involved in timing gene expression. This integrated approached allowed us to recover both known cell-cycles interactions and the overall pattern of phase-specific expression across the cell-cycle better than any single data set. Likewise, by looking at regulatory motifs in the form of TF-TF interactions, we identified sets of TFs whose co-regulation of target genes was important for cell-cycle expression, even when regulation by individual TFs was not. Overall, this demonstrates the power of integrating multiple data sets and models of interaction in order to understand the regulatory basis of established biological processes and their associated gene regulatory networks.

59 BASIC BIOLOGICAL SCIENCES↗