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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Particle-hole asymmetric phases in doped twisted bilayer graphene

Twisted bilayer graphene (TBG) has emerged as a paradigmatic platform for exploring the interplay between strong interactions in a multi-band system with nearly flat bands, while offering unprecedented control over the filling fraction of electron/hole carriers. Despite much theoretical work, developing a comprehensive ab initio model for this system has proven challenging due to the inherent trade-off between accurately describing the band structure and incorporating the interactions within the Hamiltonian. Here, we constructed an extended multi-orbital Hubbard model, and performed Hartree-Fock (HF) calculations to explore its phase diagram across commensurate fillings. We found several nearly-degenerate insulating states at charge neutrality, all of which exhibit orbital orders. We also observed that most of the Hartree–Fock ground states exhibit a generalized valley Hund’s-like rule, resulting in valley polarization. Importantly, we show that the incorporation of the intra-valley and inter-valley exchange interactions is crucial to properly stabilize the ordered symmetry-broken states. In agreement with experiments, we find significant particle-hole asymmetry, which underscores the importance of using particle-hole asymmetric models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

A Model for Hybrid Systems for Production Cost Modeling Studies Considering Ancillary Services

This paper introduces a model for simulating hybrid plants participating in energy and ancillary services for bulk power system studies. The model considers a hybrid plant comprised of a renewable energy source, a thermal power unit, a storage unit, fixed power loads, or any combination of these technologies. The model focuses on Production Cost Modeling (PCM) studies under the assumption of centralized dispatch. We present an example case study to illustrate the use of the model in a single-stage production cost model similar to those conducted by planning agencies. We explore the allocation of behind-the-meter ancillary services products and total energy participation to hybrid plant sub-assets and the resulting impacts on the system's ancillary service allocation. The model is implemented and simulated in a unit commitment problem in the RTS test system, which was modified to include a hybrid plant asset.

ancillary services↗
DOE OSTI2025

Navigating Uncertainty: Challenges in Visualizing Ensemble Data and Surrogate Models for Decision Systems

Uncertainty visualization plays a critical role in transforming ensemble simulation data into actionable insights by effectively communicating various dimensions of uncertainty within a system. The emergence of artificial intelligence-driven surrogate models trained on multirun ensemble data offers a transformative opportunity to replace computationally intensive simulations with fast estimates, enabling users to explore data spaces with unprecedented depth and interactivity. However, integrating ensemble data and surrogate models into decision-making workflows and tools introduces novel challenges for uncertainty visualization. These include reconciling and clearly communicating the unique uncertainties associated with ensembles and their surrogate model estimates, and leveraging these approximations to inform actionable decisions. This work explores these challenges in the context of high-dimensional data visualization, bridging discrete datasets with their continuous representations and addressing the complexities of systems that support iterative navigation between input and output spaces. We evaluate the role of uncertainty visualization in fostering intuitive, actionable interactions and identify critical hurdles in advancing this frontier of computational simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

GROWdb US River Systems - Samples

GROW Overview We developed the Genome Resolved Open Watersheds database (GROWdb), which aims to increase genomic sampling and understanding of global river microbiomes. An emphasis of GROWdb is to create a publicly available and ever-expanding microbial genome database that is focused on rivers while being interoperable with databases from other ecosystems. GROWdb is based on a network-of-networks approach to move beyond a small collection of well-studied rivers, towards a spatially distributed, global network of systematic observations. GROWdb represents the first microbial, river-focused resource parsed at various scales from genes to MAGs to community level including expression and potential based measurements that will be of interest to microbiologists, ecologists, geochemists, hydrologists, and modelers. Dataset Acknowledgement GROWdb contains data from various research campaigns, please acknowledge the following data generators, as appropriate: WHONDRS derived genomes or samples - include this statement in your acknowledgements: “This study used data from the Worldwide Hydrobiogeochemistry Observation Network for Dynamic River Systems (WHONDRS) under the River Corridor Science Focus Area (SFA) at the Pacific Northwest National Laboratory (PNNL) that was generated at the U.S. Department of Energy (DOE) Joint Genome Institute User Facility. PNNL is operated by Battelle Memorial Institute for the U.S. DOE under Contract No. DE-AC05-76RL01830. The SFA is supported by the U.S. DOE, Office of Biological and Environmental Research (BER), Environmental System Science (ESS) Program.” Total Samples loaded onto this Narrative: 178 Note: Not all GROW samples may be loaded into KBase Data Availability The data underlying GROWdb are accessible across various platforms to ensure all levels of data structure are widely available. First, all reads and MAGs are publicly hosted on National Center for Biotechnology (NCBI) under Bioproject PRJNA946291. Second, all data related data presented here including MAG annotations, extended data tables, phylogenetic tree files, antibiotic resistance gene database files, and MAG abundance tables are available in Zenodo (link). Beyond the flat database files listed above, our aim for GROWdb was to maximize data use by making the data available in searchable and interactive platforms including the National Microbiome Data Collaborative (NMDC) data portal, the Department of Energy’s Systems Biology Knowledgebase (KBase), and a GROW specific user interface released here, GROWdb Explorer. Each platform provides different ways to interact with GROWdb: NMDC GROWdb formed a pilot project for the NMDC. Specifically, individual GROWdb datasets (metagenomes, metatranscriptomes, etc) are easily accessible and searchable through the NMDC data portal, where they are systematically connected to each other and to a rich suite of sample information and standard analysis results, following Findable, Accessible, Interoperable, and Reusable (FAIR) data practices. KBase GROWdb is publicly available within KBase, including samples (this Narrative), MAGs, and corresponding genome scale metabolic models. Access within KBase allows for immediate access and reuse of data, including comparison to private data using KBase’s 500+ analysis tools. Other linked narratives in KBase: GROW Metagenome Assembled Genomes (MAGs) GROW Metabolic Models GROWdb Explorer GROWdb data is also explorable through a graphical user interface built through the Colorado State University Geospatial Centroid (https://geocentroid.shinyapps.io/GROWdatabase/), allowing users to search and graph microbial and spatial data simultaneously. In summary, this microbial genome resource represents the first publicly available genome collection from rivers and offers data that can be leveraged across microbiome studies. GROWdb is an expanding repository to incorporate and unify global river multi-omic data for the future.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Improvement of the $\mathrm{BISON U_3Si_2}$ modeling capabilities based on multiscale developments to modeling fission gas behavior

Uranium silicide (U 3 Si 2 ) is a concept explored as a potential alternative to UO 2 fuel used in light water reactors (LWRs) since it may improve accident tolerance and economics due to its higher thermal conductivity and increased uranium density. U 3 Si 2 has been previously used in research reactors in the form of dispersion fuel, but operated at lower temperatures than commercial LWRs. The research reactor data illustrated that significant gaseous swelling occurs as the fuel burnup increases. Therefore, it is imperative to understand the fission gas behavior of U 3 Si 2 under higher temperature LWR operating conditions. In this work, molecular dynamics and phase-field modeling techniques are used to reduce the uncertainty in select modeling assumptions made in developing the fission gas behavior model for U 3 Si 2 in the BISON fuel performance code. These lower length scale informed models are then utilized in the validation of BISON U 3 Si 2 modeling capabilities to simulate the ATF-1 experiments irradiated in the Advanced Test Reactor (ATR). Sensitivity analysis (SA) and uncertainty quantification (UQ) are included as part of the validation process to identify where further experiments and lower length scale modeling would be beneficial. Here, the multiscale modeling approach utilized in this work can be applied to new fuel concepts being explored for both LWRs and advanced reactors (e.g., uranium nitride, uranium carbide).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Searching for Dark Matter and Dark Sectors

The overall objective of this project was to explore new particle and forces beyond those known in the Standard Model of particle physics. In particular, the research focused on low-mass dark sectors, especially below the mass of the proton (about 1 GeV). Dark sectors, which are particles that are not charged directly under the Standard Model forces, are an exciting theoretical possibility that could address several shortcomings of the Standard Model, including the existence of dark matter. The research accomplished the following: (1) Developed novel techniques and strategies for direct detection of sub-GeV dark matter, and provided the theoretical support for ongoing direct-detection efforts. (2) Investigated new models of dark sectors, and derived new constraints from cosmology, astrophysics, and terrestrial experiments. This includes an investigation of models with dark-matter self-interactions that could help form supermassive black holes in the early Universe. (3) Explored new opportunities for dark-sector searches with existing and planned experiments. This includes providing the theoretical support to two experiments I helped propose, the A' Experiment (APEX) and the Heavy Photon Search (HPS), both at Jefferson Lab. The proposed research program significantly advanced the search for new particles and new forces. The outcomes and impact were: (1) It further enabled direct-detection experiments to probe vast regions of uncharted dark matter parameter space down to MeV masses, about three orders of magnitude lower in mass than traditional direct-detection strategies. (2) It exposed gaps in current experimental exploration, prompting new ideas for how these might be probed, and revealed how dark sectors might impact structure in our Universe. (3) It increased the discovery potential of dark sectors at three experimental frontiers–the energy, intensity, and cosmic frontiers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Learning new physics from data: A symmetrized approach

Thousands of person years have been invested in searches for new physics (NP), the majority of them motivated by theoretical considerations. Yet, no evidence of beyond the Standard Model physics has been found. This suggests that model-agnostic searches might be an important key to explore NP, and help discover unexpected phenomena which can inspire future theoretical developments. A possible strategy for such searches is identifying asymmetries between data samples that are expected to be symmetric within the Standard Model. We propose exploiting neural networks (NNs) to quickly fit and statistically test the differences between two samples. Our method is based on an earlier work, originally designed for inferring the deviations of an observed dataset from that of a much larger reference dataset. We present a symmetric formalism, generalizing the original one, avoiding fine-tuning of the NN parameters and any constraints on the relative sizes of the samples. Our formalism could be used to detect small symmetry violations, extending the discovery potential of current and future particle physics experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Quantifying the Influence of Charge Rate and Cathode-Particle Architectures on Degradation of Li-Ion Cells Through 3D Continuum-Level Damage Models

In this article, we develop a 3D, continuum-level damage model implemented on statistically generated LiNi 0.5 Mn 0.3 Co 0.2 O (NMC 532) secondary cathode particles. The primary motivation of the particle-level model is to inform cathode-particle design through detailed exploration of the influence of secondary and primary particle sizes on the damage predicted during operation, and determine charging profiles that reduce cathode fracture. The model considers NMC 532 secondary particles containing an agglomeration of anisotropic, randomly oriented grains. These brittle, Ni-based cathodes are prone to mechanical degradation, which reduces overall battery cycle life. The model predicts that secondary-particle fracture is primarily due to non-ideal grain interactions and high-rate charge demands. The model predicts that small secondary-particles with large grains develop significantly less damage than larger secondary particles with small grains. The model predicts most of the chemo-mechanical damage accumulates in the first few cycles. The chemo-mechanical model predicts monotonically increasing capacity fade with cycling and rate. Comparing to experimental results, the model is well suited for capturing initial capacity fade mechanisms, but additional physics is required to capture long-term capacity fade effects.

25 ENERGY STORAGE↗
DOE OSTI2024

Matilda v1.0: An R package for probabilistic climate projections using a reduced complexity climate model

A primary advantage to using reduced complexity climate models (RCMs) has been their ability to quickly conduct probabilistic climate projections, a key component of uncertainty quantification in many impact studies and multisector systems. Providing frameworks for such analyses has been a target of several RCMs used in studies of the future co-evolution of the human and Earth systems. In this paper, we present Matilda, an open-science R software package that facilitates probabilistic climate projection analysis, implemented here using the Hector simple climate model in a seamless and easily applied framework. The primary goal of Matilda is to provide the user with a turn-key method to build parameter sets from literature-based prior distributions, run Hector iteratively to produce perturbed parameter ensembles (PPEs), weight ensembles for realism against observed historical climate data, and compute probabilistic projections for different climate variables. This workflow gives the user the ability to explore viable parameter space and propagate uncertainty to model ensembles with just a few lines of code. The package provides significant freedom to select different scoring criteria and algorithms to weight ensemble members, as well as the flexibility to implement custom criteria. Additionally, the architecture of the package simplifies the process of building and analyzing PPEs without requiring significant programming expertise, to accommodate diverse use cases. We present a case study that provides illustrative results of a probabilistic analysis of mean global surface temperature as an example of the software application.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Reduced Complexity Model Intercomparison Project Phase 1: introduction and evaluation of global-mean temperature response

Reduced-complexity climate models (RCMs) are critical in the policy and decision making space, and are directly used within multiple Intergovernmental Panel on Climate Change (IPCC) reports to complement the results of more comprehensive Earth system models. To date, evaluation of RCMs has been limited to a few independent studies. Here we introduce a systematic evaluation of RCMs in the form of the Reduced Complexity Model Intercomparison Project (RCMIP). We expect RCMIP will extend over multiple phases, with Phase 1 being the first. In Phase 1, we focus on the RCMs' global-mean temperature responses, comparing them to observations, exploring the extent to which they emulate more complex models and considering how the relationship between temperature and cumulative emissions of CO2 varies across the RCMs. Our work uses experiments which mirror those found in the Coupled Model Intercomparison Project (CMIP), which focuses on complex Earth system and atmosphere–ocean general circulation models. Using both scenario-based and idealised experiments, we examine RCMs' global-mean temperature response under a range of forcings. We find that the RCMs can all reproduce the approximately 1°C of warming since pre-industrial times, with varying representations of natural variability, volcanic eruptions and aerosols. We also find that RCMs can emulate the global-mean temperature response of CMIP models to within a root-mean-square error of 0.2°C over a range of experiments. Furthermore, we find that, for the Representative Concentration Pathway (RCP) and Shared Socioeconomic Pathway (SSP)-based scenario pairs that share the same IPCC Fifth Assessment Report (AR5)-consistent stratospheric-adjusted radiative forcing, the RCMs indicate higher effective radiative forcings for the SSP-based scenarios and correspondingly higher temperatures when run with the same climate settings. In our idealised setup of RCMs with a climate sensitivity of 3°C, the difference for the ssp585–rcp85 pair by 2100 is around 0.23°C(±0.12°C) due to a difference in effective radiative forcings between the two scenarios. Phase 1 demonstrates the utility of RCMIP's open-source infrastructure, paving the way for further phases of RCMIP to build on the research presented here and deepen our understanding of RCMs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

A PRACTICAL ELECTRODIALYSIS MODEL FOR ACCELERATING SYSTEM DEVELOPMENT

Empirical optimization of electrodialysis (ED) is dependent on repetitive experiments with incremental adjustments, which is cost prohibitive at scale. While models can reduce the costs associated with optimization and scale-up, existing ED models are limited in application to specific use cases and tend to be developed for the exploration of specific transport phenomena. The field requires a practical system-level model, generalized for the broad range of ED systems. This work presents a modeling framework that enables rapid evaluation of membrane stack design, flow configuration, scale, and operational inputs. Across applications spanning 1 L to 5400 L; use of conventional and bipolar membranes; operation in continuous, batch and fed-batch modes; and feedstocks including seawater, brine, wastewater, and manure hydrolysate, the model achieves a mean R2 of 0.978 for concentration-time profiles and links design choices to techno-economic trade-offs, enabling cost-aware prioritization of system configurations.

Bipolar Membrane↗
DOE OSTI2025

MechBERT: Language Models for Extracting Chemical and Property Relationships about Mechanical Stress and Strain

Language models are transforming materials-aware naturallanguage processing by enabling the extraction of dynamic, context-rich information from unstructured text, thus, moving beyond the limitations of traditional information-extraction methods. Moreover, small language models are on the rise because some of them can perform better than large language models (LLMs) when given domain-specific questionanswer tasks, especially about an application area that relies on a highly specialized vernacular, such as materials science. We therefore present a new class of MechBERT language models for understanding mechanical stress and strain in materials. These employ Bidirectional Encoder Representations for transformer (BERT) architectures. We showcase four MechBERT models, all of which were pretrained on a corpus of documents that are textually rich in chemicals and their stress–strain properties and were fine-tuned on question-answering tasks. We evaluated the level of performance of our models on domain-specific as well as general English-language question-answer tasks and also explored the influence of the size and type of BERT architectures on model performance. We find that our MechBERT models outperform BERT-based models of the same size and maintain relevancy better than much larger BERT-based models when tasked with domain-specific question-answering tasks within the stress–strain engineering sector. These small language models also enable much faster processing and require a much smaller fraction of data to pretrain them, affording them greater operational efficiency and energy sustainability than LLMs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Exploring the Consistency of Water Scarcity Inferences between Large-Scale Hydrologic and Node-Based Water System Model Representations of the Upper Colorado River Basin

Water resources model development and simulation efforts have seen rapid growth in recent decades to aid evaluations and planning around water scarcity and allocation. Models are typically developed by two distinct communities: (1) large-scale hydrologic modelers emphasizing hydroclimatological processes, and (2) water systems modelers emphasizing environmental, infrastructural, and institutional features that shape water scarcity at the local basin level. This study assesses whether two representative models from these communities produce consistent insights when evaluating the water scarcity vulnerabilities in the Upper Colorado River Basin within the state of Colorado. Results showed that although the regional-scale model [model for scale adaptive river transport (MOSART)—water management (WM)] can capture the aggregate effect of all water operations in the basin, it underestimates the subbasin-scale variability in specific user’s vulnerabilities. The basin-scale water systems model [State of Colorado’s Stream Simulation Model (StateMod)] suggests a larger variance of scarcity across the basin’s water users due to its more detailed accounting of local water allocation infrastructure and institutional processes. This model intercomparison highlights potentially significant limitations of large-scale studies in seeking to evaluate water scarcity and actionable adaptation strategies, as well as ways in which basin-scale water systems model’s information can be used to better inform water allocation and shortage when used in tandem with larger-scale hydrological modeling studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Efficient data acquisition and training of collisional-radiative model artificial neural network surrogates through adaptive parameter space sampling

Abstract Effective plasma transport modeling of magnetically confined fusion devices relies on having an accurate understanding of the ion composition and radiative power losses of the plasma. Generally, these quantities can be obtained from solutions of a collisional-radiative (CR) model at each time step within a plasma transport simulation. However, even compact, approximate CR models can be computationally onerous to evaluate, and in-situ evaluation of these models within a larger plasma transport code can lead to a rigid bottleneck. As a way to bypass this bottleneck, we propose deploying artificial neural network (ANN) surrogates to allow rapid evaluation of the necessary plasma quantities. However, one issue with training an accurate ANN surrogate is the reliance on a sufficiently large and representative training and validation data set, which can be time-consuming to generate. In this work we explore a data-driven active learning and training routine to allow autonomous adaptive sampling of the problem parameter space to ensure a sufficiently large and meaningful set of training data is assembled for the network training. As a result, we can demonstrate approximately order-of-magnitude savings in required training data samples to produce an accurate surrogate.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Exploring isospin symmetry breaking in exotic nuclei: High-precision mass measurement of 23 Si and shell-model calculations of 𝑇 = 5/2 nuclei

Here, we present a high-precision mass measurement of the proton-rich nucleus 23 Si, performed with the LEBIT Penning trap at the Facility for Rare Isotope Beams (FRIB) utilizing the time-of-flight ion cyclotron resonance (TOF-ICR) technique. We determined a mass excess of 23362.9(5.8) keV, which agrees with a recent storage-ring measurement from the experimental Cooler-Storage Ring (CSRe) in Lanzhou but has a factor of 20 improved precision 23 Si is hence the nucleus with the most precisely known mass among all nuclei with an isospin projection of 𝑇 𝑧 = −5/2. We performed shell-model calculations with the USDC and USDCm Hamiltonians to study binding energy differences and Thomas-Ehrmann shifts in mirror systems with an isospin up to 𝑇 = 5/2. Our experimental result and other recently reported masses of neutron-deficient sd-shell nuclei agree well with the theoretical predictions, demonstrating that isospin symmetry breaking in sd-shell nuclei—even at high isospin values—is well described by modern shell-model calculations.

20 ≤ A ≤ 38↗
DOE OSTI2022

Alternative SIAR models for infectious diseases and applications in the study of non-compliance

In this paper, we use modified versions of the SIAR model for epidemics to propose two ways of understanding and quantifying the effect of non-compliance to non-pharmaceutical intervention measures on the spread of an infectious disease. The SIAR model distinguishes between symptomatic infected (I) and asymptomatic infected (A) populations. One modification, which is simpler, assumes a known proportion of the population does not comply with government mandates such as quarantining and social-distancing. In a more sophisticated approach, the modified model treats non-compliant behavior as a social contagion. We theoretically explore different scenarios such as the occurrence of multiple waves of infections. Local and asymptotic analyses for both models are also provided.

Mathematics↗
DOE OSTI2023

COWALKER:EFFECTIVE TRANSPORT PROPERTIES OF COMPOSITE MATERIALS

SF-23-026 This software computes effective transport properties of composite materials involving fibers and nanoparticles using a random-walk algorithm that efficiently scales to an arbitrary number of processes and cores. Effective transport properties (thermal, electrical) are key to bridge the microstructure of complex materials with its macroscopic behavior. Traditional approaches either use effective medium approximations (closed mathematical expressions that are approximation for certain conditions) or continuum simulation models such as finite element or finite volume, which require the generation of a mesh for each configuration explored. cowalker leverages the equivalence between laplacian or heat equation-based models and random walks to compute the asymptotic transport properties from an ensemble of first sojourn times of a random walker moving through the composite material. This allows us to directly define a composite material as a collection of particles and use algorithms developed for molecular dynamics to quickly compute the intersection of the walker with the different interfaces in the material. cowalker is developed in C++, and it relies on the GNU Scientific Library for random generation. cowalker is currently delivered as source code, so the GSL library is not included in cowalker's distribution. A more userfriendly version, cowalker.jl is currently in development and will be released as part of cowalker.

YANGUAS-GIL, ANGEL↗