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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 OSTI2022

INL Digital Engineering: Model-Based Design, Digital Threads, Digital Twins, Artificial Intelligence, and Extended Reality for Complex Energy Systems

This presentation showcases digital transformation efforts carried by the Idaho National Laboratory (INL) Digital Innovation Center of Excellence (DICE). Digital Engineering technologies are described, including Model-Based Systems Engineering, Digital Thread, Digital Twins, Artificial Intelligence, and Extended Reality. Selected projects across the laboratory that have used or are currently using a digital engineering design approach are presented.

08 HYDROGEN↗
DOE OSTI2023

Understanding the Breakdown Behavior of Ultrawide-Bandgap Boron Nitride Power Diodes Using Device Modeling

Herein, a device study using technology computer-aided design simulation to theoretically analyze the electrical performance of ultrawide-bandgap boron nitride (BN)-based vertical junction devices is performed, including h-BN Schottky diode, h-BN pn diode, and h-BN/AlN pn diode; this is also the first demonstration of the BN power devices in simulation. The material properties of BN are defined with recently reported data, and the physical mechanisms of the device performance are systematically investigated. Additionally, the h-BN junctions in this simulation shows excellent performance, especially for breakdown behaviors. Schottky diode shows a turn-on voltage of 0.6 V for Pt Schottky contact and breakdown voltages over 450 V for 5 μm, 6 × 10 15 cm –3 p-type-doped drift layer; The h-BN pn diode shows a turn-on voltage of 6 V and breakdown voltages over 3 kV with a critical electric field of 13.6 MV cm –1 for 2.5 μm, 2 × 10 16 cm –3 p-type-doped drift layer. The h-BN/AlN heterojunction pn diode shows a turn-on voltage of 5.8 V and breakdown voltage over 2 kV for 2.5 μm, 2 × 10 16 cm –3 n-type-doped AlN drift layer. Herein, an understanding of the device principles of vertical BN junctions is provided, which can serve as a reference for the future development of robust BN power electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Biaxial steel plated concrete constitutive models for composite structures: Implementation and validation

The Steel-plated Concrete (SC) technique is an alternative construction technique with faster onsite construction speed, reduced construction time, and increased structural performance. Aiming to predict the force transfer mechanism of SC elements, an innovative constitutive model package is proposed by implementing experimental-based biaxial steel plate concrete models into the nonlinear finite element (FE) model “Membrane Model of SC (MM-CS).” First, the formulation and implementation of the MM-SC is illustrated in detail, including the equilibrium and compatibility equations and the implementation of constitutive models. Next, various experimental data of SC members are selected and simulated using the proposed MM-SC model. In this research, two types of structures, SC panels and framed SC shear walls, and three types of loading conditions, including uniaxial compression, pure shear, and combined axial-flexural-shear tests, are analyzed respectively. Good agreements were obtained between the reported results and the FE simulation results in terms of yield capacity and ultimate capacity, proving the reliability of the implemented analytical constitutive material models and the biaxial membrane model formulations.

42 ENGINEERING↗
DOE OSTI2020

Nuclear data uncertainty propagation and modeling uncertainty impact evaluation in neutronics core simulation

Uncertainty analysis is a critical requirement in reactor simulation as it is used to quantify the reliability of best-estimate calculation. A comprehensive uncertainty analysis should characterize all sources of uncertainties in a computationally-feasible and scientifically-defendable manner. Here we employ a well-established reduced order modeling (ROM) based uncertainty quantification methodology to propagate uncertainties throughout neutronic calculations. ROM relies on recent advances in randomized data mining techniques applied to large data streams. In our proposed implementation, the nuclear data uncertainties are first propagated from multi-group level through lattice physics calculation to generate few-group parameter uncertainties, described using a vector of mean values and a covariance matrix. Employing an ROM-based compression of the covariance matrix, the few-group uncertainties are then propagated through downstream core simulation in a computationally efficient manner. This straightforward approach, albeit efficient as compared to brute force forward and/or adjoint-based methods, often employs a number of assumptions that have been unquestioned in the literature of neutronic uncertainty analysis. This manuscript argues that these assumptions could introduce another source of uncertainty referred to as modeling uncertainties, whose magnitude needs to be quantified in tandem with nuclear data uncertainties. Thus, our primary goal is to explore the interactions between these two uncertainty sources in order to assess whether modeling uncertainties have an impact on parameter uncertainties. To explore this endeavor, the impact of a number of modeling assumptions on core attributes uncertainties is quantified. The study employs a CANDU reactor model, with Serpent and NEWT as lattice physics solvers and NESTLE-C as core simulator. The modeling assumptions investigated include those related with the uncertainty propagation method employed, e.g., deterministic vs. stochastic, the few-group energy structure employed to represent the cross-sections, the resonance treatment in lattice physics calculation, the reference values for the cross-section, and the number of samples employed to render ROM compression. Results indicate that some of the modeling assumptions could have a non-negligible impact on the core responses propagated uncertainties, highlighting the need for a more comprehensive approach to combine parameter and modeling uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Continuum-Level Modeling of Li-Ion Battery SEI by Upscaling Atomistically Informed Reaction Mechanisms

Understanding and controlling solid-electrolyte interphase (SEI) formation to stabilize cell performance is a significant challenge for next-generation Li-ion battery technologies. In recent years, computational modeling has become an essential tool in providing fundamental insights into SEI properties and dynamics. However, neither atomistic nor continuum-level approaches alone can capture the complexities of SEI chemistry across all relevant length and time scales. In this work, a continuum-level model is developed that is informed by reaction mechanisms obtained from first-principle calculations. The atomistically informed continuum-level model is used to understand electrolyte degradation, including the decomposition of ethylene carbonate (EC), ethyl methyl carbonate (EMC), and fluoroethylene carbonate (FEC). The model presented here is the most chemically complex continuum-level SEI model in the literature to date. The SEI model is calibrated against experimental irreversible leakage currents and shows qualitative agreement with expected SEI growth trends. The model framework is expected to accelerate fundamental understanding of SEI formation, facilitate mechanism development feedback, and dynamically interact with experimental insights.

continuum-level model↗
DOE OSTI2024

Generating An Advanced Cross-section Library For HTGR Pebble Bed Depletion Calculations Using Reduced-Order Model Generation Techniques

For code development, Advanced Reactor Technologies - Gas Cooled Reactors Program (ART-GCR) rely on a collaboration with the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, but the cross sections generation and the methodology definition is part of this program area goals. Based on previous studies in FY23, the size of microscopic cross section libraries increases rapidly with the number of tabulations, requiring significant amount of memory and drastically slowing down the Griffin calculations when evaluating cross sections via the multivariate linear interpolation approach. Rising to these challenges, this work investigates constructing Reduced-order Models (ROMs) for the multi-group microscopic cross sections to accelerate the cross section evaluation in Griffin. A database of multigroup cross sections is first collected considering all possible parameters that a designer could change for optimization. Down-selection of the ROM techniques afterward shows Deep Neural Network (DNN) as the best candidate when jointly consider memory efficiency, predictive accuracy, computational cost, scalability, flexibility and ease of implementation of the algorithms in comparison to the multidimensional interpolation. This work develops a specific interface that enables the cross section predictions using pre-trained DNN models into Griffin leveraging the existing ROM capabilities. DNNs have been trained for all isotopes for use in Griffin. Preliminary Griffin testing shows that DNNs exhibit exceptional predictive accuracy and the use of DNNs provides orders of magnitude improvement in memory efficiency compared to conventional interpolation techniques. With such ROM techniques, it holds great promise to further increase the fidelity of the Pebble Bed Reactor (PBR) simulation by increasing the number of tabulations/state variables during cross section evaluation, while maintaining the computational cost affordable in Griffin.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

CMIP6-based Multi-model Streamflow Projections over the Conterminous US, Version 1.1

This dataset presents an ensemble of streamflow projections covering the conterminous United States (CONUS), developed to support the SECURE Water Act Section 9505 Assessment for the US Department of Energy (DOE) Water Power Technologies Office (WPTO). Multiple Coupled Models Intercomparison Project phase 6 (CMIP6) Global Climate Models (GCMs) were downscaled using either statistical (DBCCA) or dynamical (RegCM) downscaling methods, based on two meteorological reference datasets (Daymet and Livneh). Subsequently, the downscaled precipitation, temperature, and wind speed data were used to drive two calibrated hydrologic models (VIC and PRMS), with total runoff routed through the Routing Application for Parallel computatIon of Discharge (RAPID) routing model, producing an ensemble of streamflow projections across 2.7 million NHDPlusV2 stream reaches across the CONUS. Each ensemble member covers the 1980-2019 baseline and 2020-2059 near-future periods under the high-end (SSP585) emission scenario. Additionally, using only DBCCA and Daymet, the projections extend to the 2060-2099 far-future period and encompass three additional emission scenarios (SSP370, SSP245, and SSP126). This dataset is designed to support the SECURE Water Act Section 9505 Assessment for the US Department of Energy (DOE) Water Power Technologies Office (WPTO). For further details, refer to Kao et al. (2022), Rastogi et al. (2022), and Ghimire et al. (2023).

13 HYDRO ENERGY↗
DOE OSTI2020

Biochemical Conversion of Lignocellulosic Biomass to Hydrocarbon Fuels and Products: 2019 State of Technology and Future Research

The purpose of this report is to benchmark the latest experimental developments across a number of potential bioconversion pathways as quantified by modeled minimum fuel selling prices (MFSPs), as a measure of current status relative to those final targets. For this state of technology, TEA models were run for two separate biological conversion pathways to fuels, based on available data for integrated biomass deconstruction and hydrolysate processing; namely carboxylic acids (primarily butyric acid) and diols (2,3-butanediol [BDO]), reflecting NREL’s recently-published 2018 biochemical design report focused on those two pathways. The models were run across three scenarios for lignin utilization, namely combustion, conversion to coproducts based on “base case” performance with biomass hydrolysate, and conversion to coproducts based on “high” performance demonstrated with model lignin monomer components.

09 BIOMASS FUELS↗
DOE OSTI2021

Genetically engineered mouse models of esophageal cancer

Esophageal cancer is the most common cause of cancer-related death worldwide with a diverse geographical distribution, poor prognosis, and diagnosis in advanced stages of the disease. Identification of the mechanisms involved in esophageal cancer development is evaluative to improve outcomes for patients. Genetically engineered mouse models (GEMMs) of cancer provide the physiologic, molecular, and histologic features of the human tumors to determine the pathogenesis and treatments for cancer, hence exhibiting a source of tremendous potential for oncology research. The advancement of cancer modeling in mice has improved to the extent that researchers can observe and manipulate the disease process in a specific manner. Despite the significant differences between mice and humans, mice can be great models for human oncology researches due to similarities between them at the molecular and physiological levels. Due to most of the existing esophageal cancer GEMMs do not propose an ideal system for pathogenesis of the disease, genetic risks, and microenvironment exposure, so identification of challenges in GEM modeling and well-developed technologies are required to obtain the most value for patients. In this review, we describe the biology of human and mouse, followed by the exciting esophageal cancer mouse models with a discussion of applicability and challenges of these models for generating new GEMMs in future studies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

A convective wind resource model for Solar Vortex power generation

Climate change has increased the need for clean, nonpolluting energy sources to decrease dependence on fossil fuels. Alternative energy sources, mainly solar and horizontal wind, have been the primary focus for producing clean energy. New technologies are being developed, such as the Solar Vortex (SoV), which was developed at the Georgia Institute of Technology, and relies on a vertical wind resource to generate power. The National Renewable Energy Lab (NREL) has resource models representing solar and horizontal wind resources across the 48 United States. This research developed a vertical wind resource model that is comparable in resolution to NREL’s solar and horizontal wind resource models and uses the model for estimating power output for the SoV. This model complements NREL’s existing resource models and supports the deployment of an additional clean energy generation technology. The model was applied to Mesa, Arizona to find feasible sites for a small-scale vertical wind farm.

14 SOLAR ENERGY↗
DOE OSTI2023

Development of a continuous synthesis process for carbamazepine using validated in-line Raman spectroscopy and kinetic modelling for disturbance simulation

Mitigation of failure modes in the continuous synthesis (CS) of a drug substance (DS) has the potential to widen the adoption of continuous manufacturing (CM) technologies by the pharmaceutical industry. Here, this work demonstrates the development of a robust continuous process for the synthesis of carbamazepine (CBZ), an essential medicine as per the World Health Organization (WHO), facilitated by kinetic modelling and monitored by in-line Raman spectroscopy. Accurate kinetic modelling and the use of validated process analytical technology (PAT) models for quantitative measurement were found to play an important role in developing CS of drug substances. Kinetic data for the formation of CBZ from iminostilbene (ISB) were collected by batch reaction sampling and high-performance liquid chromatography (HPLC) analysis. A non-linear solver and iterative method was applied to determine two sets of Arrhenius parameters simultaneously for the reaction system by minimizing the standard error of the model fit. The start-up and dynamic equilibrium stages for the CS of CBZ using a continuous stirred tank reactor (CSTR) were modelled based on the batch kinetic data and employed to optimize conversion and simulate process disturbances. An in-line Raman spectroscopy method was successfully developed, validated, and integrated to determine the concentrations of CBZ and ISB within the operating range for the CS. The CS kinetic model was evaluated experimentally from startup to dynamic equilibrium over 10 residence times with monitoring by HPLC and in-line Raman spectroscopy. The developed kinetic model in tandem with in-line Raman spectroscopy successfully predicted disturbances due to changes in process variables and can serve as a useful tool in the future design of advanced process control strategies for the continuous synthesis of CBZ.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Power market models for the clean energy transition: State of the art and future research needs

As power systems around the world are rapidly evolving to achieve decarbonization objectives, it is crucial that power system planners and operators use appropriate models and tools to analyze and address the associated challenges. This paper provides a detailed overview of the properties of power market models in the context of the clean energy transition. We review common power market model methodologies, their readiness for low- and zero-carbon grids, and new power market trends. Based on the review, we suggest model improvements and new designs to increase modeling capabilities for future grids. The paper highlights key modeling concepts related to power system flexibility, with a particular focus on hydropower and energy storage, as well as the representation of grid services, price formation, temporal structure, and the importance of uncertainty. We find that a changing resource mix, market restructuring, and growing price uncertainty require more precise modeling techniques to adequately capture the new technology constraints and the dynamics of future power markets. In particular, models must adequately represent resource opportunity costs, multi-horizon flexibility, and energy storage capabilities across the full range of grid services. Moreover, at the system level, it is increasingly important to consider sub-hourly time resolution, enhanced uncertainty representation, and introduce co-optimization for dual market clearing of energy and grid services. Likewise, models should capture interdependencies between multiple energy carriers and demand sectors.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

A multi-product landscape life-cycle assessment approach for evaluating local climate mitigation potential

Increasing demand for land-based climate mitigation requires more efficient management of agricultural landscapes for competing objectives. Here we develop methods for assessing trade-offs and synergies between intensification and carbon-sequestering conservation measures in annual crop production landscapes using the DayCent ecosystem model and the Greenhouse Gases, Regulated Emissions, and Energy Use in Technologies (GREET) life-cycle assessment (LCA) model. We compiled county-scaled crop yields, fertilizer application rates, and tillage intensity for a corn–soybean farming case study landscape in the US state of Iowa. Using DayCent, we estimated a baseline soil organic carbon (SOC) accrual rate of 0.29 Mg C ha -1 y -1 driven by historical increases in crop productivity and reductions in tillage intensity. We then simulated the effects of management interventions targeted toward intensification (stover removal) and SOC sequestration (tillage intensity reduction and winter cover crop addition) individually and in combination. We propose a new multi-product landscape–LCA approach that analyzes marginal changes in corn grain, corn stover, and soybean production from the landscape in terms of their value for biofuel production (corn ethanol, soy biodiesel, and cellulosic ethanol from stover) and associated net displacement of conventional fossil-derived fuel use. This enables us to evaluate both intensification and sequestration effects in common CO 2 -equivalent mitigation units. We also used DayCent-simulated yields under the different land management scenarios to estimate farm-level costs and revenues. Our results show that intensification via collecting 30% of corn stover for biofuel production would increase the total greenhouse gas (GHG) mitigation potential of this landscape by 0.93 Mg CO 2 e ha -1 y -1 and provide $49 ha -1 y -1 of additional net revenue from biomass sales, but would reduce the baseline SOC accumulation rate by approximately 40%. In contrast, integrated approaches that include co-adoption of winter cover cropping and/or tillage intensity reduction would result in increased rates of SOC accumulation above the baseline, achieving simultaneous improvements in both farm profits and the overall GHG mitigation potential of the landscape.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Simulation-Based Assessment of Energy Consumption of Alternative Powertrains in Agricultural Tractors

The objectives of this research were to develop simulation models for agricultural tractors with different powertrain technologies and evaluate the energy consumption in typical agricultural operations. Simulation models were developed for conventional, parallel hybrid electric, series hybrid electric, fuel cell hybrid, and battery electric powertrains. Autonomie vehicle simulation software (version 2022) was used for the simulations and the tractor models were simulated in two tilling cycles and in a road transport cycle with a trailer. The alternative powertrains were configured to have at least the same tractive performance as the conventional, diesel engine-powered tractor model. The simulation results showed that the potential of the parallel and series hybrid powertrains to improve energy efficiency depends heavily on the tractor size and the operating cycle conditions. The fuel cell hybrid and battery electric powertrains have a higher potential to reduce energy consumption and emissions but still have inherent technical challenges for practical operation. The battery-powered electric tractor would require improvements in the storage energy density to have a comparable operational performance in comparison to other powertrains. The fuel cell hybrid tractor already provided an adequate operating performance but the availability of hydrogen and refueling infrastructure could be challenging to resolve in the farming context.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Open-source microreactor design models for technoeconomic assessments

Technoeconomic analyses for advanced nuclear technologies are essential for identifying cost drivers which allow for optimizing the technology to achieve better economic performance. Microreactors are emerging as a promising and reliable-energy solution, offering inherent safety, low capital investment, and rapid deployment capabilities. Past studies have conducted technoeconomic analyses for microreactors, but there remains a need for open-source technoeconomic models that can enhance collaboration, transparency, and consistency when performing this type of analysis. The present article introduces an open-source technoeconomic model for microreactors based on bottom-up cost estimation. Since no real cost data for microreactors exists, this model leverages cost data and insights gleaned from the Microreactor Applications, Research, Validation and Evaluation (MARVEL) project. It estimates the first-of-a-kind cost of two microreactor technologies and can also calculate the N th of a kind (NOAK) cost via accounting for learning and mass factory production. The two technologies considered in this paper are the liquid–metal thermal reactor (LTMR) and the gas-cooled microreactor (GCMR). In conclusion, the goal of this study is to demonstrate bottom-up cost estimation of these microreactor technologies and provide the cost estimation models that other users can leverage for various applications such as design optimization and financial planning.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Numerical wave modeling for operational and survival analyses of wave energy converters at the US Navy Wave Energy Test Site in Hawaii

The US Navy Wave Energy Test Site (WETS) is currently operating three grid-connected berths off Marine Corps Base Hawaii in support of technological development through scaled-model testing and pre-commercial prototyping. The location on the east shore of Oahu is open to year-round wind waves and seasonal north swells as well as severe seas from subtropical systems and hurricanes. We have assembled a spectral wave model system comprising WAVEWATCH III and SWAN on a hierarchy of global, regional, and nearshore computational grids. With wind forcing from global forecast and rean-alysis datasets as well as their regional downscaling, the system produces operational 7-day wave forecasts and a long-term hindcast. The daily forecasts, validated with real-time buoy measurements, facilitate safe deployment, operation, and retrieval of wave energy converters (WECs). The wave hindcast from 1979 to 2017 defines the intra- and inter-annual variations for statistical analysis of sea states and energy resources. Due to limited occurrences of hurricanes in Hawaii waters, their wind forcing is determined parametrically with simulated tracks from climate model downscaling. Finally, systematic analysis of the hindcast and simulation datasets provides significant wave heights from trade winds, swells, subtropical systems, and hurricanes with return periods up to 100 years for WECs survival analysis.

16 TIDAL AND WAVE POWER↗
DOE OSTI2021

Evaluate the System-Level Impact of Connected and Automated Vehicles Coupled with Shared Mobility: An Agent-based Simulation Approach

With the rapid growth of information and communication technologies, Connected and Automated Vehicles (CAVs) are deemed to be disruptive with the potential to significantly improve overall transportation system efficiency, however, may bring Vehicle Miles Traveled (VMT) increase or other issues. Further, shared mobility systems are another disruptive force that is reshaping our travel patterns. To quantify the combined impact of CAV and shared mobility on travel behavior, traffic performance and energy efficiency, we develop a mesoscopic simulation-based framework for mobility and energy efficiency evaluation considering the disruptive transportation technologies. Under this framework, we develop novel models for energy intensity and modal activity, and evaluated a variety of energy scenarios for different combinations of CAV applications, various levels of automation, roadway characteristics, and traffic conditions, while also varying different vehicle types and fuel/powertrain technologies. Based applying this modeling suite to a calibrated BEAM simulation network in Riverside California, it was found that cooperative automated driving in general will improve mobility, but automated vehicles, even when deployed in a shared autonomous fleet, will likely bring an increase of VMT (up to 36%) due to mode shifts and deadheading. Ride-hailing vehicles typically have better energy efficiency and a higher share of electric vehicles, which helps offset the negative impact from VMT increases when estimating the system-level energy consumption. In general, simulation results show a 6% increase in energy consumption for the scenarios with an increasing shift to ride-hailing modes.

42 ENGINEERING↗