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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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DOE OSTI2020

Expanding the design space of stratospheric aerosol geoengineering to include precipitation-based objectives and explore trade-offs

Previous climate modeling studies demonstrate the ability of feedback-regulated, stratospheric aerosol geoengineering with injection at multiple independent latitudes to meet multiple simultaneous temperature-based objectives in the presence of anthropogenic climate change. However, the impacts of climate change are not limited to rising temperatures but also include changes in precipitation, loss of sea ice, and many more; knowing how a given geoengineering strategy will affect each of these climate metrics is vital to understanding the limits and trade-offs of geoengineering. Here, we first introduce a new method of visualizing the design space in which desired climate outcomes are represented by 2-D surfaces on a 3-D graph. Surface orientations represent how different injection choices influence that objective, and intersecting surfaces represent objectives which can be met simultaneously. Using this representation as a guide, we present simulations of two new strategies for feedback-regulated aerosol injection, using the Community Earth System Model with the Whole Atmosphere Community Climate Model – CESM1(WACCM). The first simultaneously manages global mean temperature, tropical precipitation centroid, and Arctic sea ice extent, while the second manages global mean precipitation, tropical precipitation centroid, and Arctic sea ice extent. Both simulations control the tropical precipitation centroid to within 5 % of the goal, and the latter controls global mean precipitation to within 1% of the goal. Additionally, the first simulation overcompensates sea ice, while the second undercompensates sea ice; all of these results are consistent with the expectations of our design space model. In addition to showing that precipitation-based climate metrics can be managed using feedback alongside other goals, our simulations validate the utility of our design space visualization in predicting our climate model behavior under a given geoengineering strategy, and together they help illustrate the fundamental limits and trade-offs of stratospheric aerosol geoengineering.

58 GEOSCIENCES↗

DOE OSTI2024

Exploring Grid-Interactive Efficient Building Strategies for Laboratories Through Energy Modeling

Laboratories are often overlooked in demand flexibility research due to constraints on their operations as mission critical facilities, despite the major role they play in an organization's emissions. Laboratories consume 3-4 times more energy than a typical office building and are commonly the largest energy users on any campus. Consequently, most laboratories in the United States are significant contributors to their organization's carbon footprint if their energy needs are met through the combustion of fossil fuels. As part of the initiative to decarbonize laboratories, this report documents an analysis on specifically grid-interactive efficient building (GEB) opportunities for reducing energy costs and emissions associated with laboratory operations. The goal of this initiative was to provide a case study and guidance on how to use OpenStudio and REopt as modeling tools for GEB technologies and strategies in laboratory environments across different climate zones in the United States. The analysis found that efficiency-based GEB strategies had the most significant impact on laboratory operations, while load-shedding and load-shifting GEB strategies produced smaller results. The culmination of these approaches applied across all five climate zones generated on average: 1) 28% energy cost savings and 30% greenhouse gas (GHG) emissions reductions, and 2) 4% enhanced energy cost savings under a time-of-use (TOU) pricing schedule compared to traditional pricing schemes. Grid-interactive efficiency building measures were found to produce the greatest energy savings in both electricity and natural gas, particularly in regions with high electrical loads, such as warm climates for cooling. Laboratories that had high levels of natural gas consumption, meanwhile, experienced the greatest emission reductions. The report concludes with an analysis on the opportunities for flexible loads in lab spaces and how small-scale measures in addition to opaque pricing structures for peak demand could become barriers to demand flexibility planning. The report also explores how electrifying laboratory buildings with heat pumps could reduce energy costs and GHG emissions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Electroweak, QCD and flavour physics studies with ATLAS data from Run 2 of the LHC

A of precision measurements sensitive to electroweak, QCD and quark-flavour effects performed by the ATLAS Collaboration at the Large Hadron Collider is reported. The measurements are predominantly performed on proton–proton ( p p ) collision data recorded at a centre-of-mass energy of 13 TeV taken from 2015 to 2018, with an integrated luminosity of up to 140 fb−1, with some results based on p p and Pb+Pb data recorded at lower nucleon centre-of-mass energies. The results cover a wide range of topics, from strong production of particles at low energies and the spectroscopy of hadrons to perturbative QCD with hadronic jets and electroweak and strong production of single and multiple vector bosons. They provide precise measurements of fundamental constants and stringent tests of the Standard Model with unprecedented precision and in energy ranges never explored before. They are also used to explore the proton structure and to perform model-independent searches for new physics.

Source record↗

DOE OSTI2021

Calibrating Microscopic Car-Following Models for Adaptive Cruise Control Vehicles: Multiobjective Approach

Adaptive cruise control (ACC) vehicles are the first step toward comprehensive vehicle automation. However, the impacts of such vehicles on the underlying traffic flow are not yet clear. Therefore, it is of interest to accurately model vehicle-level dynamics of commercially available ACC vehicles so that they may be used in further modeling efforts to quantify the impact of commercially available ACC vehicles on traffic flow. Importantly, not only model selection but also the calibration approach and error metric used for calibration are critical to accurately model ACC vehicle behavior. In this work, we explore the question of how to calibrate car following models to describe ACC vehicle dynamics. Specifically, we apply a multi-objective calibration approach to understand the tradeoff between calibrating model parameters to minimize speed error vs. spacing error. Three different car-following models are calibrated for data from six vehicles. The results are in line with recent literature and verify that targeting a low spacing error does not compromise the speed accuracy whether the opposite is not true for modeling ACC vehicle dynamics.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2023

Toward Accurate Modeling of Galaxy Clustering on Small Scales: Halo Model Extensions and Lingering Tension

This paper represents an effort to provide robust constraints on the galaxy–halo connection and simultaneously test the Planck ΛCDM cosmology using a fully numerical model of small-scale galaxy clustering. We explore two extensions to the standard Halo Occupation Distribution model: assembly bias, whereby halo occupation depends on both halo mass and the larger environment, and velocity bias, whereby galaxy velocities do not perfectly trace the velocity of the dark matter within the halo. Moreover, we incorporate halo mass corrections to account for the impact of baryonic physics on the halo population. We identify an optimal set of clustering measurements to constrain this "decorated" HOD model for both low- and high-luminosity galaxies in SDSS DR7. We find that, for low-luminosity galaxies, a model with both assembly bias and velocity bias provides the best fit to the clustering measurements, with no tension remaining in the fit. In this model, we find evidence for both central and satellite galaxy assembly bias at the 99% and 95% confidence levels, respectively. In addition, we find evidence for satellite galaxy velocity bias at the 99.9% confidence level. For high-luminosity galaxies, we find no evidence for either assembly bias or velocity bias, but our model exhibits significant tension with SDSS measurements. We find that all of these conclusions still stand when we include the effects of baryonic physics on the halo mass function, suggesting that the tension we find for high-luminosity galaxies may be due to a problem with our assumed cosmological model.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Global Impacts of Marine Methanethiol Emissions and Chemistry in the Atmosphere

Oceanic emissions of dimethyl sulfide (DMS) have long been known to influence aerosol particle composition, cloud condensation nuclei (CCN) concentration, and Earth’s radiative budget. However, the impact of oceanic emissions of methanethiol (MeSH), a sulfur compound produced by the same oceanic precursor as DMS, has been relatively less explored. The gas-phase oxidation of MeSH has a higher effective yield of SO 2 and a shorter oxidative lifetime compared to DMS, highlighting the relevance of this pathway for the modeled representation of particle formation, growth, and CCN abundance in the marine atmosphere. Here, we use the global chemical transport model GEOS-Chem to explore possible scenarios representative of specific environmental conditions and MeSH emission schemes based on previous experimental studies. We further implement and test previously reported chemical mechanisms for MeSH oxidation, along with additional improvements, highlighting key uncertainties and sensitivities for regional and global sulfur budgets. We place our results in the context of recent modeling updates to DMS chemistry and cloud processing, which further impact SO 2 production in the marine atmosphere in parallel with MeSH oxidation. Within the overall marine sulfur budget, our findings highlight that MeSH plays a significant role in SO 2 production in the marine atmosphere, contributing to regional surface layer concentration increases of up to 40–60%. These results point to the importance of MeSH for efforts aimed at improving the modeled representation of sulfur spatiotemporal patterns relevant to air quality predictions and climate impact assessments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Cosmology From CMB Lensing and Delensed EE Power Spectra Using 2019-2020 SPT-3G Polarization Data

From CMB polarization data alone we reconstruct the CMB lensing power spectrum, comparable in overall constraining power to previous temperature-based reconstructions, and an unlensed E -mode power spectrum, with clear detections of the third through tenth acoustic peaks. The observations, taken in 2019 and 2020 with the South Pole Telescope (SPT) and the SPT-3G camera, cover 1500 deg 2 at 95, 150, and 220 GHz with arcminute resolution and roughly 4.9 µ K-arcmin coadded noise in polarization. The power spectrum estimates, together with systematic parameter estimates and a joint covariance matrix, follow from a Bayesian analysis using the Marginal Unbiased Score Expansion (MUSE) method. The E -mode spectrum at ℓ > 2000 and lensing spectrum at L > 350 are the most precise to date. Assuming the ΛCDM model, and using only these SPT data and priors on τ and absolute calibration from Planck, we find H 0 = 66.81 ± 0.81 km/s/Mpc, comparable in precision to the Planck determination and in 5.4 σ tension with the most precise H 0 inference derived via the distance ladder. We also find S 8 ≡ σ 8 (Ω m /0.3) 0.5 = 0.850 ± 0.017, providing further independent evidence of a slight tension with low-redshift structure probes. The ΛCDM model provides a good simultaneous fit to the combined Planck, ACT, and SPT data, and thus passes a powerful test. Combining these CMB datasets with BAO observations, we explore extensions to the ΛCDM model. We find that the effective number of neutrino species, spatial curvature, and primordial helium fraction are consistent with standard model values, and that the 95% confidence upper limit on the neutrino mass sum is 0.075 eV, close to the minimum sum expected from observations of solar and atmospheric neutrino oscillations. The SPT data are consistent with the somewhat weak (< 3 σ ) preference for excess lensing power seen in Planck and ACT data relative to predictions of the ΛCDM model given the combined Planck, ACT, and BAO data sets. Finally, we also detect at greater than 3 σ the influence of non-linear evolution in the CMB lensing power spectrum and discuss it in the context of the S 8 tension. Forthcoming SPT-3G analyses will feature deeper and wider observations in temperature and polarization, providing even tighter constraints and more powerful tests of the ΛCDM model.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Best practices in software development for robust and reproducible geoscientific models based on insights from the Global Carbon Budget's dynamic vegetation models

Computational models play an increasingly vital role in scientific research by enabling the numerical simulation of complex processes. Such models are also fundamental in geosciences. For instance, they offer critical insights into the impacts of global change on the Earth system today and in the future. Beyond their value as research tools, models are also software products and should therefore adhere to certain established software engineering standards. However, scientists are rarely trained as software developers, which can lead to potential deficiencies in software quality like unreadable, inefficient, or erroneous code. The complexity of models, coupled with their integration into broader workflows, also often makes it challenging to reproduce results, evaluate processes, and build upon them. In this paper, we review the state and current practices of the development processes of the state-of-the-art land surface models used by the Global Carbon Budget. We combine the experience of modelers from the respective research groups with the expertise of software engineers from tech companies to outline key principles and tools for improving software quality in research. We explore four main areas: (1) model testing and validation, (2) scientific, technical, and user documentation, (3) version control, continuous integration, and code review, and (4) the portability and reproducibility of workflows. Our review reveals that while modeling communities are incorporating many best practices, significant room for improvement remains in areas such as automated testing, automated documentation, and reproducibility. Therefore, we here identify and promote essential software engineering practices, including numerous examples of practices from within the community that can serve as guidelines for other models and could help streamline processes across the entire community. We conclude with an open-source example implementation of these principles, demonstrating portable and reproducible data flows, a continuous integration setup, and web-based visualizations. This example may serve as a practical resource for model developers, users, and all scientists engaged in scientific programming.

Gregor, Konstantin [Technical Univ. of Munich (Ger↗

DOE OSTI2021

On the competitive antagonism effect in combined chloride-sulfate attack: A numerical exploration

Highlights: • A chemo-physical-mechanical method based on thermodynamic modelling is implemented. • The contradicting findings from reported experiments are numerically explored. • The competitive antagonism effect is time-dependent rather than a conclusive term. • The competitive antagonism effect is quantifiable with a novel assessment criterion. It is of tremendous difficulty to draw a conclusive verdict on the complex process of mutual interference regarding the combined chloride-sulfate attack on concrete, where many have explored the topic, but contradicting results have been reported. In this paper, by taking advantages of the chemo-physical-mechanical method, based on the robust technique of thermodynamic modelling, the competitive antagonism effect in combined chloride-sulfate attack is investigated. Firstly, a range of reported tests are numerically modelled to demonstrate the effectiveness of the employed method in interpreting those opposing and diverse experimental outcomes. More importantly, a fresh conjecture incorporating a novel assessment criterion for the competitive antagonism effect is proposed and supported through a carefully designed illustrative example. Based on the numerical exploration, unique findings and implications for future engineering practices are revealed.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Energy Budget Constraints on the Time History of Aerosol Forcing and Climate Sensitivity

Abstract An observationally constrained time series of historical aerosol effective radiative forcing (ERF) from 1750 to 2019 is developed in this study. We find that the time history of aerosol ERFs diagnosed in CMIP6 models exhibits considerable variation and explore how the time history of aerosol forcing influences the probability distributions of present‐day aerosol forcing and emergent metrics such as climate sensitivity. Using a simple energy balance model, trained on CMIP6 climate models and constrained by observed near‐surface warming and ocean heat uptake, we derive estimates for the historical aerosol forcing. We find 2005–2014 mean aerosol ERF to be −1.1 (−1.8 to −0.5) W m −2 relative to 1750. Assuming recently published historical emissions from fossil fuel and industrial sectors and biomass burning emissions from SSP2‐4.5, aerosol ERF in 2019 is −0.9 (−1.5 to −0.4) W m −2 . There is a modest recovery in aerosol forcing (+0.025 W m −2 decade −1 ) between 1980 and 2014. This analysis also gives a 5%–95% range of equilibrium climate sensitivity of 1.8°C –5.1°C (best estimate 3.1°C) with a transient climate response of 1.2°C –2.6°C (best estimate 1.8°C).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Quantifying the Impact of Lagged Hydrological Responses on the Effectiveness of Groundwater Conservation

Many irrigated agricultural areas seek to prolong the lifetime of their groundwater resources by reducing pumping. However, it is unclear how lagged responses, such as reduced groundwater recharge caused by more efficient irrigation, may impact the long-term effectiveness of conservation initiatives. Here, we use a variably saturated, simplified surrogate groundwater model to: 1) analyze aquifer responses to pumping reductions, 2) quantify time lags between reductions and groundwater level responses, and 3) identify the physical controls on lagged responses. We explore a range of plausible model parameters for an area of the High Plains Aquifer (USA) where stakeholder-driven conservation has slowed groundwater depletion. We identify two types of lagged responses that reduce the long-term effectiveness of groundwater conservation, recharge-dominated and lateral-flow-dominated, with vertical hydraulic conductivity (K Z ) the major controlling variable. When high K z allows percolation to reach the aquifer, more efficient irrigation reduces groundwater recharge. By contrast, when low K z impedes vertical flow, short term changes in recharge are negligible, but pumping reductions alter the lateral flow between the groundwater conservation area and the surrounding regions (lateral-flow-dominated response). For the modeled area, we found that a pumping reduction of 30% resulted in median usable lifetime extensions of 20 or 25 years, depending on the dominant lagged response mechanism (recharge- vs. lateral-flow-dominated). These estimates are far shorter than estimates that do not account for lagged responses. To conclude, results indicate that conservation-based pumping reductions can extend aquifer lifetimes, but lagged responses can create a sizable difference between the initially perceived and actual long-term effectiveness.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

hypredrive: high-level interface for solving linear systems with hypre

This software introduces a high-level interface designed to simplify solving linear systems using hypre, a renowned library for such computational challenges. It is crafted to be accessible and user-friendly, making the powerful capabilities of hypre available to a broader audience without requiring in-depth technical knowledge. The interface is characterized by its use of YAML for input, a format celebrated for its structured yet straightforward readability. This choice ensures that users can easily configure the software to meet their specific needs. Additionally, the software boasts an intuitive API that encapsulates hypre's functionalities, making it easier for users to interact with the process of solving linear systems. It is particularly beneficial for prototyping, offering a quick and efficient means to test various solver and preconditioner configurations. Furthermore, the software allows for the creation of an offline testing framework in which predefined linear systems are read from files and benchmarked with user-defined solution strategies. This makes it an invaluable tool for developers and researchers exploring and validating their computational models. Overall, the software serves as a bridge, bringing the advanced computational capabilities of hypre closer to users who may need more specialized technical expertise, thereby facilitating innovation and exploration in the field of numerical linear algebra.

Paludetto Magri, Victor↗

DOE OSTI2021

Davis Computational Spectroscopy Workflow—From Structure to Spectra

Here, we describe an automated workflow that connects a series of atomic simulation tools to investigate the relationship between atomic structure, lattice dynamics, materials properties, and inelastic neutron scattering (INS) spectra. Starting from the atomic simulation environment (ASE) as an interface, we demonstrate the use of a selection of calculators, including density functional theory (DFT) and density functional tight binding (DFTB), to optimize the structures and calculate interatomic force constants. We present the use of our workflow to compute the phonon frequencies and eigenvectors, which are required to accurately simulate the INS spectra in crystalline solids like diamond and graphite as well as molecular solids like rubrene. We have also implemented a machine-learning force field based on Chebyshev polynomials called the Chebyshev interaction model for efficient simulation (ChIMES) to improve the accuracy of the DFTB simulations. We then explore the transferability of our DFTB/ChIMES models by comparing simulations derived from different training sets. We show that DFTB/ChIMES demonstrates ~100× reduction in computational expense while retaining most of the accuracy of DFT as well as yielding high accuracy for different materials outside of our training sets. The DFTB/ChIMES method within the workflow expands the possibilities to use simulations to accurately predict materials properties of increasingly complex structures that would be unfeasible with ab initio methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Topological Mixed Valence Model for Twisted Bilayer Graphene

Song and Bernevig (SB) have recently proposed a topological heavy-fermion description of the physics of magic angle twisted bilayer graphene (MATBG), involving the hybridization of flat-band electrons with a relativistic conduction sea. Here, we explore the consequences of this model, seeking a synthesis of understanding drawn from heavy-fermion physics and MATBG experiments. Our work identifies a key discrepancy between measured and calculated on-site Coulomb interactions, implicating renormalization effects that are not contained in the current model. With these considerations in mind, we consider a SB model with a single, renormalized on-site interaction between the f electrons, containing a phenomenological heavy-fermion binding potential on the moiré A A sites. This feature allows the simplified model to capture the periodic reset of the chemical potential with filling and the observed stability of local moment behavior. We argue that a two-stage Kondo effect will develop in MATBG as a consequence of the relativistic conduction band: Kondo I occurs at high temperatures, establishing a coherent hybridization at the Γ points and a non-Fermi liquid of incoherent fermions at the moiré K points; at much lower temperatures, Kondo II leads to a Fermi liquid in the flat band. Utilizing an auxiliary-rotor approach, we formulate a mean-field treatment of MATBG that captures this physics, describing the evolution of the normal state across a full range of filling factors. By contrasting the relative timescales of phonons and valence fluctuations in bulk heavy-fermion materials with that of MATBG, we are led to propose a valley-polaron origin to the Coulomb renormalization and the heavy-fermion binding potential identified from experiment. We also discuss the possibility that the two-fluid, non-Fermi liquid physics of the relativistic Kondo lattice is responsible for the strange-metal physics observed in MATBG. Published by the American Physical Society 2025

Lau, Liam L. H. (ORCID:0000000166039088)↗

DOE OSTI2023

Accelerating Markov Chain Monte Carlo sampling with diffusion models

Global fits of physics models require efficient methods for exploring high-dimensional and/or multimodal posterior functions. We introduce a novel method for accelerating Markov Chain Monte Carlo (MCMC) sampling by pairing a Metropolis-Hastings algorithm with a diffusion model that can draw global samples with the aim of approximating the posterior. We briefly review diffusion models in the context of image synthesis before providing a streamlined diffusion model tailored towards low-dimensional data arrays. We then present our adapted Metropolis-Hastings algorithm which combines local proposals with global proposals taken from a diffusion model that is regularly trained on the samples produced during the MCMC run. Our approach leads to a significant reduction in the number of likelihood evaluations required to obtain an accurate representation of the Bayesian posterior across several analytic functions, as well as for a physical example based on a global fit of parton distribution functions. Our method is extensible to other MCMC techniques, and we briefly compare our method to similar approaches based on normalising flows. A code implementation can be found at https://github.com/NickHunt-Smith/MCMC-diffusion.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Cosmic Signatures of Fundamental Physics (Final Technical Report)

Cosmology is the study of the history of the Universe. Major topics of current cosmology research include the nature of the dark energy which today is causing the Universe to accelerate, and the nature of cosmic inflation which is our best theory of the very early evolution of the Universe. Each of these topics can be explored with modern cosmological data, and rely on our theories of fundamental physics to operate. Research supported by this grant has led to advances in all these areas. We developed specific models of cosmic inflation and explored potential observations signatures. We explored observational constraints on the number of dimensions of space, which in certain modern theories can take in different values, and developed the specific “brane theories” of dark energy. The possibility that novel quantum effects (“quantum entanglement”) during cosmic inflation could lead to interesting observable phenomena was also explored.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Bridging the Gap Between Astronomical Datasets: From Proof-of-Concept to AI Model Deployment with Domain Adaptation

Artificial Intelligence is transforming astrophysics, from studying stars and galaxies to analyzing cosmic large-scale structures. However, a critical challenge arises when AI models trained on simulations or past observational data are applied to new observation— leading to domain shifts, reduced robustness, and increased uncertainty of model predictions. This talk will explore these issues, highlighting examples such as galaxy morphology classification and cosmological parameter inference, where AI struggles to adapt across different datasets. We will discuss domain adaptation as a strategy to improve model generalization and mitigate biases—essential for making AI-driven discoveries reliable. Notably, these challenges extend beyond astrophysics, affecting AI applications across physics and other scientific domains. Addressing them is essential for maximizing AI’s impact in advancing scientific research.

Ćiprijanović, Aleksandra [Fermilab]↗

DOE OSTI2024

Deep energy-pressure regression for a thermodynamically consistent EOS model

Abstract In this paper, we aim to explore novel machine learning (ML) techniques to facilitate and accelerate the construction of universal equation-Of-State (EOS) models with a high accuracy while ensuring important thermodynamic consistency. When applying ML to fit a universal EOS model, there are two key requirements: (1) a high prediction accuracy to ensure precise estimation of relevant physics properties and (2) physical interpretability to support important physics-related downstream applications. We first identify a set of fundamental challenges from the accuracy perspective, including an extremely wide range of input/output space and highly sparse training data. We demonstrate that while a neural network (NN) model may fit the EOS data well, the black-box nature makes it difficult to provide physically interpretable results, leading to weak accountability of prediction results outside the training range and lack of guarantee to meet important thermodynamic consistency constraints. To this end, we propose a principled deep regression model that can be trained following a meta-learning style to predict the desired quantities with a high accuracy using scarce training data. We further introduce a uniquely designed kernel-based regularizer for accurate uncertainty quantification. An ensemble technique is leveraged to battle model overfitting with improved prediction stability. Auto-differentiation is conducted to verify that necessary thermodynamic consistency conditions are maintained. Our evaluation results show an excellent fit of the EOS table and the predicted values are ready to use for important physics-related tasks.

97 MATHEMATICS AND COMPUTING↗