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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

HYBRID Modeling Validation and Verification Status Matrix

The HYBRID modeling repository is a premier resource for integrated energy systems modeling. HYBRID models have been developed since 2015 to describe the physical operation of tightly coupled thermal systems including power generators, thermal transport systems, thermal storage, thermal-to-electric conversion systems, and other thermal applications. Due to the increased size of the repository, a concise summary matrix of available models is desired. This matrix will consolidate not only the list of available models but also indicate original information sources, publications that have model examples, and level of validation and verification that exists for the models. Validation and verification (V&V) levels begin from simplified algebraic relationship and advance to dynamic data validation. Moving forward, as new models are contributed to HYBRID, their V&V level will be included, updating this matrix.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Becoming a 10: A Closer Look at the U.S. Department of Energy Home Energy Score's Updates, Improvements, and Expansion

The U.S. Department of Energy (DOE)'s Home Energy Score provides homeowners, buyers, and renters directly comparable and credible information about a home's estimated energy use and costs. Certified Qualified Assessors conduct low-cost assessments to provide each home a 1-10 score alongside a set of cost-effective upgrades to improve the score. As of February 2022, hundreds of assessors have delivered over 175,000 scores to homes across the country. Originally released in 2012 using DOE2.1e as the modeling backend, after years of effort, a new version of Home Energy Score was released in 2021 utilizing DOE's flagship energy modeling software, EnergyPlus. The updated architecture leverages modeling advancements and enables new building technologies to be added to the Scoring Tool. The new release represents a leap forward in harmonizing modeling assumptions across DOE and industry programs. In this paper we discuss the rigorous approach to model comparison with DOE2 undertaken prior to the update, utilizing test homes and real homes from the Home Energy Score database to strike a balance between consistency and more accurate energy predictions. We also discuss additional new capabilities, including improvements made to the upgrade recommendations methodology, the inclusion of an energy cost estimate metric based on ResStock analysis for use in home appraisals, and improved data analysis for quality assurance. Finally, we look at the impact Home Energy Score has had over the last decade and its future potential as its uptake in state energy plans, local ordinances, utility programs, and real estate data continues to grow.

building energy modeling↗
DOE OSTI2024

Integrating chromosome conformation and DNA repair in a computational framework to assess cell radiosensitivity

Objective. The arrangement of chromosomes in the cell nucleus has implications for cell radiosensitivity. The development of new tools to utilize Hi-C chromosome conformation data in nanoscale radiation track structure simulations allows for in silico investigation of this phenomenon. We have developed a framework employing Hi-C-based cell nucleus models in Monte Carlo radiation simulations, in conjunction with mechanistic models of DNA repair, to predict not only the initial radiation-induced DNA damage, but also the repair outcomes resulting from this damage, allowing us to investigate the role chromosome conformation plays in the biological outcome of radiation exposure. Approach. In this study, we used this framework to generate cell nucleus models based on Hi-C data from fibroblast and lymphoblastoid cells and explore the effects of cell type-specific chromosome structure on radiation response. The models were used to simulate external beam irradiation including DNA damage and subsequent DNA repair. The kinetics of the simulated DNA repair were compared with previous results. Main results. We found that the fibroblast models resulted in a higher rate of inter-chromosome misrepair than the lymphoblastoid model, despite having similar amounts of initial DNA damage and total misrepairs for each irradiation scenario. Significance. This framework represents a step forward in radiobiological modeling and simulation allowing for more realistic investigation of radiosensitivity in different types of cells.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

The role of ionic blockades in controlling the efficiency of energy recovery in forward bias bipolar membranes

Limited understanding exists about the operation of bipolar membranes (BPMs) in forward bias to convert protonic gradients into electrical work, despite their emerging role in many electrochemical devices. In these device contexts, the BPM is typically exposed to complex electrolyte mixtures, but their impact on polarization remains poorly understood. Here, for this work, we develop a mechanistic model explaining the forward bias polarization behaviour of BPMs in mixed electrolytes with different acidities/basicities. This model invokes that weak acids/bases accumulate in the BPM and impose an ionic blockade that inhibits the recombination of stronger acids/bases, resulting in a substantial neutralization overpotential. We demonstrate the utility of our model for fuel cells and redox flow batteries and introduce two materials design strategies for mitigating this inhibition. Lastly, we apply our findings to enhance the energy efficiency of carbonate management in CO 2 electrolysers. This work highlights how non-equilibrium local environments at membrane–membrane interfaces can define the efficiency of protonic-to-electrical energy conversion.

25 ENERGY STORAGE↗
DOE OSTI2020

A Novel Relative Permeability Model for Gas and Water Flow in Hydrate-Bearing Sediments With Laboratory and Field-Scale Application

In a producing gas hydrate reservoir the effective porosity available for fluid flow constantly changes with dissociation of gas hydrate. Therefore, accurate prediction of relative permeability using legacy models (e.g. Brooks-Corey (B-C), van Genuchten, etc.) that were developed for conventional oil and gas reservoirs would require empirical parameters to be calibrated at various S h over its range of variation, but such calibrations are precluded because of lack of experimental relative permeability data. This study proposes a new relative permeability model for gas hydrate-bearing media that is a function of maximum capillary pressure, capillary entry pressure, pore size distribution index, residual saturations, hydrate saturation, and four other constants. The three novel features of the proposed model are: (i) requires fitting its six empirical parameters only once using experimental data from any single S h , and the same set of empirical parameters predict relative permeability at all S h , (ii) includes the effect of capillarity, and (iii) includes the effect of pore-size distribution. From practical standpoint, the model can be used to simulate multiphase flow in gas hydrate-bearing sediments where the proposed relative permeability can account for the evolving hydrate saturation. The proposed model is implemented in a numerical simulator and the wall time required to perform simulations using the proposed model is shown to be similar to the time it takes to run same simulations with the B-C model. The proposed model is a step forward towards achieving the goal of physically accurate modeling of multiphase flow for gas hydrate-bearing sediments that accounts for the effect of gas hydrate saturation change on relative permeability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Adaptive, Active Learning, and Multifidelity Monte Carlo Methods in the MOOSE Stochastic Tools Module

MOOSE is an open-source computational platform for constructing multi-physics models and executing them in a massively parallel fashion. It has a stochastic tools module (STM) for forward/inverse uncertainty quantification (UQ) and surrogate modeling. This presentation details some recent developments to the STM with respect to the implementation of adaptive, active learning, and multifidelity Monte Carlo methods for forward UQ of computational models. Specifically, the adaptive Monte Carlo methods include Markov Chain Monte Carlo (MCMC)-driven algorithms like adaptive importance sampling and parallelized subset simulation for statistical QoI estimation, rare events analysis, and stochastic gradient-free optimization. The active learning methods include Gaussian Process (GP) surrogates and their training via Adam optimization, design of acquisition functions, and integration with samplers like Monte Carlo, adaptive importance, and parallelized subset simulation. These active learning methods are also designed to work in a batch mode, wherein, the required calls to the full computational model are executed in parallel whenever a user-specified batch size is met. The multifidelity methods in STM are broadly divided into two categories: hierarchical, where a defined hierarchy exists among the low-fidelity models, and peer, where all the low-fidelity models are treated equally. A GP surrogate is used to learn the differences between the low- and high-fidelity models in both multifidelity categories, and acquisition functions from the active learning classes are used to decide whether to rely on a low-fidelity model or call the expensive high-fidelity model. Alongside the software description and usage, applications are also presented to nuclear engineering computational models including a TRISO nuclear fuel particle, a reactor pressure vessel, and a heat-pipe microreactor.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Fast-forwarding quantum evolution

We investigate the problem of fast-forwarding quantum evolution, whereby the dynamics of certain quantum systems can be simulated with gate complexity that is sublinear in the evolution time. We provide a definition of fast-forwarding that considers the model of quantum computation, the Hamiltonians that induce the evolution, and the properties of the initial states. Our definition accounts for any asymptotic complexity improvement of the general case and we use it to demonstrate fast-forwarding in several quantum systems. In particular, we show that some local spin systems whose Hamiltonians can be taken into block diagonal form using an efficient quantum circuit, such as those that are permutation-invariant, can be exponentially fast-forwarded. We also show that certain classes of positive semidefinite local spin systems, also known as frustration-free, can be polynomially fast-forwarded, provided the initial state is supported on a subspace of sufficiently low energies. Last, we show that all quadratic fermionic systems and number-conserving quadratic bosonic systems can be exponentially fast-forwarded in a model where quantum gates are exponentials of specific fermionic or bosonic operators, respectively. Our results extend the classes of physical Hamiltonians that were previously known to be fast-forwarded, while not necessarily requiring methods that diagonalize the Hamiltonians efficiently. We further develop a connection between fast-forwarding and precise energy measurements that also accounts for polynomial improvements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Full Implementation of Matrix Approach to Biogeochemistry Module of CLM5

Abstract Earth system models (ESMs) have been rapidly developed in recent decades to advance our understanding of climate change‐carbon cycle feedback. However, those models are massive in coding, require expensive computational resources, and have difficulty in diagnosing their performance. It is highly desirable to develop ESMs with modularity and effective diagnostics. Toward these goals, we implemented a matrix approach to the Community Land Model version 5 (CLM5) to represent carbon and nitrogen cycles. Specifically, we reorganized 18 balance equations each for carbon and nitrogen cycles among the 18 vegetation pools in the original CLM5 into two matrix equations. Similarly, 140 balance equations each for carbon and nitrogen cycles among the 140 soil pools were reorganized into two additional matrix equations. The vegetation carbon and nitrogen matrix equations are connected to soil matrix equations via litterfall. The matrix equations fully reproduce simulations of carbon and nitrogen dynamics by the original model. The computational cost for forwarding simulation of the CLM5 matrix model was 26% more expensive than the original model, largely due to calculation of additional diagnostic variables, but the spin‐up computational cost was significantly saved. We showed a case study on modeled soil carbon storage under two forcing data sets to illustrate the diagnostic capability that the matrix approach uniquely offers to understand simulation results of global carbon and nitrogen dynamics. The successful implementation of the matrix approach to CLM5, one of the most complex land models, demonstrates that most, if not all, the biogeochemical models can be reorganized into the matrix form to gain high modularity, effective diagnostics, and accelerated spin‐up.

58 GEOSCIENCES↗
DOE OSTI2023

Standardized Data to Improve Understanding and Modeling of Soil Nitrogen at Continental Scale

Abstract Nitrogen (N) is a key limiting nutrient in terrestrial ecosystems, but there remain critical gaps in our ability to predict and model controls on soil N cycling. This may be in part due to lack of standardized sampling across broad spatial–temporal scales. Here, we introduce a continentally distributed, publicly available data set collected by the National Ecological Observatory Network (NEON) that can help fill these gaps. First, we detail the sampling design and methods used to collect and analyze soil inorganic N pool and net flux rate data from 47 terrestrial sites. We address methodological challenges in generating a standardized data set, even for a network using uniform protocols. Then, we evaluate sources of variation within the sampling design and compare measured net N mineralization to simulated fluxes from the Community Earth System Model 2 (CESM2). We observed wide spatiotemporal variation in inorganic N pool sizes and net transformation rates. Site explained the most variation in NEON’s stratified sampling design, followed by plots within sites. Organic horizons had larger pools and net N transformation rates than mineral horizons on a sample weight basis. The majority of sites showed some degree of seasonality in N dynamics, but overall these temporal patterns were not matched by CESM2, leading to poor correspondence between observed and modeled data. Looking forward, these data can reveal new insights into controls on soil N cycling, especially in the context of other environmental data sets provided by NEON, and should be leveraged to improve predictive modeling of the soil N cycle.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Inverse design of hypoeutectoid pearlite steel microstructures using a deep learning and genetic algorithm optimization framework

Goal-oriented microstructure design in metallic materials is a challenging task due to complex structure-property relationships. Traditional experimental and computational approaches are time-intensive and economically inefficient, limiting their applicability for large-scale design space exploration. Here, in this work, we propose an end-to-end framework that integrates deep learning models with genetic optimization to design microstructures with targeted mechanical properties. Deep learning models enable accurate forward design, while their integration with genetic optimization enables efficient inverse design within a few hours, compared to days or weeks using conventional finite element simulations. The framework combines experimental characterization and finite element modeling to analyze the influence of microstructural features on the mechanical behavior of hypoeutectoid steels. Data from both experiments and simulations are used to train the deep learning models. To demonstrate its effectiveness, we apply the framework to 0.63% carbon steel with proeutectoid ferrite and pearlite phases, commonly used in industrial applications. In this study, 2D microstructures were used for modeling, selected primarily for computational efficiency and to establish proof of concept. The framework successfully optimizes microstructures for targeted yield strength, ultimate strength, and stress concentration factors while significantly reducing computational time. Beyond hypoeutectoid steels, this scalable framework can be extended to other material systems and integrated with additive manufacturing, offering an efficient approach for accelerating microstructure design for specific engineering applications.

ConvLSTM↗
DOE OSTI2022

CO 2 zonal injection rate allocation and plume extent evaluation through wellbore temperature analysis

Temperature analysis during a pause in injection operations, known as warmback analysis, has been used in the petroleum industry for evaluating the injection conformance and estimating the location of the flooded front in applications, such as waterflooding oil reservoirs. Here in this work, methods are introduced to extend the application of temperature warmback analysis to estimate the zonal CO 2 injection rate and zonal CO 2 plume extent during geologic CO 2 storage in a saline aquifer. First, novel analytical solutions are developed to model transient temperature in the aquifer during the injection and subsequent shut-in periods considering two-phase flow (gaseous CO 2 and aqueous brine) conditions in the aquifer. The solution involves a discretization of the aquifer into regions; the energy and mass conservation equations for the regions are solved simultaneously considering appropriate boundary conditions at the interfaces. Two solutions techniques are presented: multi-region and three-region solutions. Inverse models are developed accordingly to evaluate the injection profile and estimate the extent of the plume front in the reservoir during the injection period. The multi-region solution results in an inversion approach that requires regression analysis. However, the three-region formulation results in a simple graphical technique for inverse modeling. The analytical solutions are validated against a thermally coupled reservoir simulation tool using different synthetic cases for CO 2 injection in deep saline aquifers. The results of the developed solutions provide a good match with numerical results during forward and inverse modeling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Artificial Judgement Assistance from teXt (AJAX): Applying Open Domain Question Answering to Nuclear Non-proliferation Analysis

Nuclear non-proliferation analysis is complex and subjective, as the data is sparse, and examples are rare and diverse. While analysing non-proliferation data, it is often desired that the findings be completely auditable such that any claim or assertion can be sourced directly to the reference material from which it was derived. Currently this is accomplished by analysts thoroughly documenting underlying assumptions and clearly referencing details to source documents. This is a labour-intensive and time-consuming process that can be difficult to scale with geometrically increasing quantities of data. In this work, we describe an approach to leverage bi-directional language models for nuclear non-proliferation analysis. It has been shown recently that these models not only capture language syntax but also some of the relational knowledge present in the training data. We have devised a unique Salt and Pepper strategy for testing the knowledge present in the language models, while also introducing auditability function in our pipeline. We demonstrate that fine-tuning the bi-directional language models on domain specific corpus improves their ability to answer domain-specific factoid questions. Our hope is that the results presented in this paper will further the natural language processing (NLP) field by introducing the ability to audit the answers provided by the language models to bring forward the source of said knowledge.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2025

Understanding Model Inadequacy in TRISO Nuclear Fuel Fission Products Release Models: Empirical and Mechanistic Approaches

The increasing use of tristructural isotropic (TRISO) particle fuel in both advanced and existing reactors necessitates a thorough evaluation of uncertainties and shortcomings in TRISO fission product release models. These inadequacies arise from the simplifications made in computational models compared to experimental data. Utilizing the BISON fuel performance code and experimental data from the Advanced Gas Reactor (AGR) program provides a unique chance to rigorously assess these inadequacies within a Bayesian uncertainty quantification (UQ) framework. This study contrasts the standard Bayesian framework with the Kennedy-O'Hagan (KOH) framework, which explicitly accounts for modeling inadequacies, in the context of UQ for TRISO silver release models. It examines both the traditional Arrhenius equation and a more advanced lower-length-scale (LLS)-informed model that incorporates microstructure information. The inverse UQ process applied to AGR-2 and AGR-3/4 datasets identified modeling inadequacy as the primary source of uncertainty, with experimental noise also being significant, while model parameter uncertainty was minimal. Both the Arrhenius and LLS-informed models showed similar levels of modeling inadequacy. For forward predictive UQ using the AGR-1 dataset, the KOH framework enhanced the accuracy and quality of quantified uncertainties by approximately 30% and 40%, respectively, compared to the standard Bayesian framework. This improvement was observed for both the Arrhenius and LLS-informed models. At the engineering scale, both models performed similarly, but the LLS-informed model outperformed the Arrhenius equation at the mesoscale. These findings underscore the importance of explicitly considering modeling inadequacy in the UQ process and highlight the need for ongoing refinement of physics-based models to address these shortcomings.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

A Transported Livengood–Wu Integral Model for Knock Prediction in Computational Fluid Dynamics Simulation

This work describes the development of a transported Livengood–Wu (L–W) integral model for computational fluid dynamics (CFD) simulation to predict autoignition and engine knock tendency. The currently employed L–W integral model considers both single-stage and two-stage ignition processes, thus can be generally applied to different fuels such as paraffin, olefin, aromatics, and alcohol. The model implementation is first validated in simulations of homogeneous charge compression ignition (HCCI) combustion for three different fuels, showing good accuracy in prediction of autoignition timing for fuels with either single-stage or two-stage ignition characteristics. Then, the L–W integral model is coupled with G-equation model to indicate end-gas autoignition and knock tendency in CFD simulations of a direct-injection spark-ignition engine. This modeling approach is about 10 times more efficient than the ones that based on detailed chemistry calculation and pressure oscillation analysis. Two fuels with same Research Octane Number (RON) but different octane sensitivity are studied, namely, Co-Optima alkylate and Co-Optima E30. Feed-forward neural network model in conjunction with multivariable minimization technique is used to generate fuel surrogates with targets of matched RON, octane sensitivity, and ethanol content. The CFD model is validated against experimental data in terms of pressure traces and heat release rate for both fuels under a wide range of operating conditions. The knock tendency—indicated by the fuel energy contained in the autoignited region—of the two fuels at different load conditions correlates well with the experimental results and the fuel octane sensitivity, implying the current knock modeling approach can capture the octane sensitivity effect and can be applied to further investigation on composition of octane sensitivity.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

A transported Livengood-Wu integral model for knock prediction in CFD simulation

This work describes the development of a transported Livengood-Wu (L-W) integral model for computational fluid dynamics (CFD) simulation to predict auto-ignition and engine knock tendency. The currently employed L-W integral model considers both single-stage and two-stage ignition processes, thus can be generally applied to different fuels such as paraffin, olefin, aromatics and alcohol. The model implementation is first validated in simulations of homogeneous charge compression ignition combustion for three different fuels, showing good accuracy in prediction of auto-ignition timing for fuels with either single-stage or two-stage ignition characteristics. Then, the L-W integral model is coupled with G-equation model to indicate end-gas auto-ignition and knock tendency in CFD simulations of a direct injection spark ignition engine. This modeling approach is about 10 times more efficient than the ones that based on detailed chemistry calculation and pressure oscillation analysis. Two fuels with same Research Octane Number (RON) but different octane sensitivity are studied, namely Co-Optima Alkylate and Co-Optima E30. Feed-forward neural network model in conjunction with multi-variable minimization technique is used to generate fuel surrogates with targets of matched RON, octane sensitivity and ethanol content. The CFD model is validated against experimental data in terms of pressure traces and heat release rate for both fuels under a wide range of operating conditions. The knock tendency indicated by the fuel energy contained in the auto-ignited region of the two fuels at different load conditions correlates well with the experimental results and the fuel octane sensitivity, implying the current knock modeling approach can capture the octane sensitivity effect and can be applied to further investigation on composition of octane sensitivity.

Yue, Zongyu↗
DOE OSTI2023

Highly Resolved Projections of Passenger Electric Vehicle Charging Loads for the Contiguous United States: Results From and Methods Behind Bottom-Up Simulations of County-Specific Household Electric Vehicle Charging Load (Hourly 8760) Profiles Projected Through 2050 for Differentiated Household and Vehicle Types

This report documents enhancements made to the TEMPO (Transportation Energy & Mobility Pathway Options TM ) model to project spatially, demographically, and temporally resolved national-scale EV charging load profiles and describes three scenarios and corresponding datasets created for the NREL demand-side grid (dsgrid) project in support of bulk power systems modeling. In brief, TEMPO was enhanced to disaggregate national and annual energy demand projections into household and county-level projections of passenger electric vehicle (EV) hourly charging load profiles (8760 profiles), accounting for consumer, travel, and temperature variations that impact EV energy demand. In alignment with NREL's forward-looking grid modeling, three scenarios for EV adoption covering 2020-2050 were created-- Annual Energy Outlook (AEO) Reference Case, Electrification Futures Study (EFS) High Electrification, and All EV Sales by 2035 --and associated datasets have been included in the dsgrid platform for public use.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Conditional Pseudo-Reversible Normalizing Flow for Surrogate Modeling in Quantifying Uncertainty Propagation

We introduce a conditional pseudo-reversible normalizing flow (PR-NF) that directly learns conditional probability distributions from noisy physical models to efficiently quantify both forward and inverse uncertainty propagation. Traditional surrogate modeling approaches approximate only the deterministic component of physical models, requiring separate noise characterization and computationally expensive sampling methods for inverse problems. Here, in this work, we develop the conditional PR-NF model to directly learn and efficiently generate samples from the conditional probability density functions (PDFs). The training process utilizes dataset consisting of input-output pairs without requiring prior knowledge about the noise and the function. Once trained, our model efficiently generates samples from conditional PDFs for any input within the training domain. Moreover, the pseudo-reversibility feature allows for the use of fully connected neural network architectures, which simplifies the implementation and enables theoretical analysis. We provide a rigorous convergence analysis of the conditional PR-NF model, showing its ability to converge to the target conditional PDF using the Kullback−Leibler divergence. To demonstrate the effectiveness of our method, we apply it to several benchmark tests and a real-world geologic carbon storage problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Post-Fukushima Research and Development Strategy for MELCOR

Numerous MELCOR modeling improvements and analyses have been performed in the time since the severe accidents at Fukushima Daiichi Nuclear Power Station that occurred in March 2011. This report briefly summarizes the related accident reconstruction and uncertainty analysis efforts. It further discusses a number of potential pursuits to further advance MELCOR modeling and analysis of the severe accidents at Fukushima Daiichi and severe accident modeling in general. Proposed paths forward include further enhancements to identified MELCOR models primarily impacting core degradation calculations, and continued application of uncertainty analysis methods to improve model performance and a develop deeper understanding of severe accident progression.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗