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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

Effects of transient fission gas release on rod balloon burst behavior during a loss-of-coolant accident

The US nuclear energy industry is investigating strategies to increase the reactor operating cycle to 24 months, which would result in rod average burnups exceeding the current limit of 62 GWd/tU. To support this goal, multiphysics simulations tools and methodologies are being developed to predict the effects of this change during transient events such as loss-of-coolant accidents (LOCAs). In this work, two cladding burst correlations were used to predict cladding failure. Here, these were coupled with three transient fission gas release (tFGR) models and were implemented in the BISON fuel performance code to quantify any changes in cladding burst behavior during a large-break LOCA. First, a simple linear model was used to perform a sensitivity analysis of a single fuel rod. Second, a tFGR model available in BISON was applied to 281 fuel rods throughout the core. The third model examined was an empirical correlation based on data from the literature.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

A review of microwave-assisted process intensified multiphase reactors

Microwaves provide alternative heating and allow process intensification due to their rapid, volumetric, and selective nature. Recognizing the central role of multiphase reactors in chemical industry, a recent surge in employing microwaves is observed. We review the recent experimental and modeling investigations of microwave heating of multiphase reactors with emphasis on chemical engineering applications. Here we demonstrate that there is accumulated evidence for improved performance via microwave heating and a clear opportunity for further process intensification. In most of the cases, this improved performance stems from a temperature gradient between two phases. We discuss the ongoing debate on the mechanism by which microwaves affect chemical processes exacerbated by the inability of measuring the temperature distribution in a microwave cavity. We outline recent progress in this direction in monolith reactors and needs for future work. We underscore the lack of detailed modeling and simulation tools even for single-phase systems and emphasize the imperative for multiscale predictive modeling to bridge the experimental-modeling gap. Promising results are shown by a few recently published modeling studies that can predict the experimental measurements in complex multiphase reactors. A combination of experimental and modeling tools can provide a comprehensive picture of the microwave multiphase reactors as well as a means toward scale-up and optimization.

42 ENGINEERING↗
DOE OSTI2018

A three-dimensional meso-scale approach to concrete fracture based on combined DEM with X-ray μCT images

Highlights: • We investigate fracture in concrete beams subjected to 3-point bending. • We use a discrete element method (DEM) to capture fracture. • Concrete is described as 4-phase material. • Evolution of micro-structural phenomena is investigated. • The 3D results are carefully compared with the 2D ones. - Abstract: The paper shows three-dimensional (3D) numerical mesoscopic results on progressive concrete fracture at aggregate level in a notched concrete beam under bending. A classical particle discrete element method was used to capture fracture in concrete. Heterogeneity was taken into account with a 4-phase concrete description: aggregate, cement matrix, macro-voids and interfacial transitional zones. Both the real shape and location of aggregate particles in concrete were assumed in DEM analyses based on X-ray μCT scans. A satisfactory agreement in terms of the vertical force versus crack mouth opening displacement evolution and crack geometry was achieved between DEM analyses and own laboratory tests. The evolution of broken contacts, contact normal forces, particle rotations, internal energies was studied at the aggregate level. The 3D results were also carefully compared with the 2D ones. The 3D model proved to be a promising simulation tool in predicting concrete fracture at the mesoscopic and macroscopic level.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Adaptive reduction of constitutive model-form error using a posteriori error estimation techniques

In engineering practice, models are typically kept as simple as possible for ease of setup and use, computational efficiency, maintenance, and overall reduced complexity to achieve robustness. In solid mechanics, a simple and efficient constitutive model may be favored over one that is more predictive, but is difficult to parameterize, is computationally expensive, or is simply not available within a simulation tool. In order to quantify the modeling error due to the choice of a relatively simple and less predictive constitutive model, we adopt the use of a posteriori model-form error-estimation techniques. Based on local error indicators in the energy norm, an algorithm is developed for reducing the modeling error by spatially adapting the material parameters in the simpler constitutive model. The resulting material parameters are not material properties per se , but depend on the given boundary-value problem. As a first step to the more general nonlinear case, we focus here on linear elasticity in which the “complex” constitutive model is general anisotropic elasticity and the chosen simpler model is isotropic elasticity. As a result, the algorithm for adaptive error reduction is demonstrated using two examples: (1) A transversely-isotropic plate with hole subjected to tension, and (2) a transversely-isotropic tube with two side holes subjected to torsion.

42 ENGINEERING↗
DOE OSTI2021

Fundamental insights on ignition and combustion of natural gas in an active fueled pre-chamber spark-ignition system

Pre-chamber spark-ignition (PCSI), either fueled or non-fueled, is a leading concept with the potential to enable diesel-like efficiency in medium-duty (MD) and heavy-duty (HD) natural gas (NG) engines. However, the inadequate scientific base and simulation tools to describe/predict the underlying processes governing PCSI systems is one of the key barriers to market penetration of PCSI for MD/HD NG engines. To this end, experiments were performed in a heavy-duty, optical, single-cylinder engine fitted with an active fueled PCSI module. Furthermore, the spatial and temporal progress of ignition and subsequent combustion of lean-burn natural gas using PCSI system were studied using optical diagnostic imaging and heat release analysis based on main-chamber and pre-chamber pressure measurements.

42 ENGINEERING↗
DOE OSTI2026

Agentic framework for programmatic crystal structure generation using a fine-tuned worker–supervisor large language model

Platinum group metals (PGMs) underpin many catalytic technologies but face severe supply constraints, motivating the search for alternative materials and computational methods to accelerate discovery. While atomistic simulation tools such as Pymatgen and ASE have streamlined structure manipulation, they require detailed inputs, limiting accessibility for experimentalists and slowing early-stage exploration. Here, in this study, we present an AI-driven agentic framework that orchestrates worker–supervisor large language models (LLMs). The worker translates natural-language prompts of varying abstraction into valid crystallographic structures using a compact LLM fine-tuned with low-rank adaptation on a curated text–code–CIF dataset, emphasizing energy-efficient training. Benchmarking against the baseline CodeGen-350M-mono model shows that fine-tuning reduces hallucination rates from 100% to as low as 5% and improves structural match accuracy to up to 82% for fully specified inputs. Accuracy declines with decreasing prompt detail but remains nontrivial even when only stoichiometry and space group are provided, underscoring the LLM’s capacity for crystallographic inference. The supervisor Claude LLM evaluates the outputs and triggers iterative refinement through the worker’s built-in structure manipulation capabilities (e.g., supercell scaling, strain, vacancy, and substitution operations). We further demonstrate use cases for technologically relevant catalysts, including IrO 2 , pyrochlore Pb 2 Ir 2 O 7 , Ni 2 FeO 4 , and Ni 3 Mo, where the framework generates physically consistent structures that can be refined via geometry optimization. This work introduces a low-energy, language-driven pathway for integrating human and machine intelligence in materials design, paving the way for AI-assisted synthesis planning and high-throughput screening of complex oxides.

AI agent↗
DOE OSTI2017

Simulated impedance of diffusion in porous media

This paper describes the use of a frequency domain, finite-difference scheme to simulate the impedance spectra of diffusion in porous microstructures. We investigate both open and closed systems for a range of ideal geometries, as well as some randomly generated synthetic volumes and tomographically derived microstructural data. In many cases, the spectra deviate significantly from the conventional Warburg-type elements typically used to represent diffusion in equivalent circuit analysis. Furthermore, a key finding is that certain microstructures show multiple peaks in the complex plane, which may be misinterpreted as separate electrochemical processes in real impedance data. This is relevant to battery electrode design as the techniques for nano-scale fabrication become more widespread. This simulation tool is provided as an open-source MatLab application and is freely available online as part of the TauFactor platform.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Angular selective window systems: Assessment of technical potential for energy savings

Static angular selective shading systems block direct sunlight and admit daylight within a specific range of incident solar angles. The objective of this study is to quantify their potential to reduce energy use and peak demand in commercial buildings using state-of-the art whole-building computer simulation software that allows accurate modeling of the behavior of optically-complex fenestration systems such as angular selective systems. Three commercial systems were evaluated: a micro-perforated screen, a tubular shading structure, and an expanded metal mesh. This evaluation was performed through computer simulation for multiple climates (Chicago, Illinois and Houston, Texas), window-to-wall ratios (0.15-0.60), building codes (ASHRAE 90.1-2004 and 2010) and lighting control configurations (with and without). The modeling of the optical complexity of the systems took advantage of the development of state-of-the-art versions of the EnergyPlus, Radiance and Window simulation tools. Results show significant reductions in perimeter zone energy use; the best system reached 28% and 47% savings, respectively without and with daylighting controls (ASHRAE 90.1-2004, south facade, Chicago,WWR=0.45). As a result, angular selectivity and thermal conductance of the angle-selective layer, as well as spectral selectivity of low-emissivity coatings, were identified as factors with significant impact on performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Cluster analysis of occupancy schedules in residential buildings in the United States

The energy performance of residential buildings significantly depends on the building occupants’ behavior, which can be highly variable. When the heating, ventilation and air conditioning (HVAC) system is controlled based on the presence or absence of occupants in a building, occupant behavior is of even further importance to its energy performance. In current practice, building energy simulation tools generally use a single occupancy profile to represent the building’s occupancy schedule, the schedule of which is considered to be the same, regardless of the type of household being modeled. Thus, there is significant potential for improvement to allow for more flexibility and accuracy in calculation of occupancy. The objective of this study is to assess the variations in the typical types of occupancy schedules followed by the U.S. population using cluster analysis. American Time Use Survey data, which statically represents the overall U.S. population’s activities, across 12 years (2006–2017), is used. The ATUS data is segregated into smaller groups based on age and weekday/weekend, then divided into activities that are considered “at home” and “away from home”, which are mapped to the presence or non-presence of occupants in the home. Cluster analysis is then used to identify common types of occupancy schedule patterns for each age group. Three main types of patterns are obtained from cluster analysis for each age group, which together represent approximately 88% of people in the United States. The output of the cluster analysis is further analyzed to evaluate the variation in characteristics, including the number of times leaving home, time of day when leaving the home, and the timespan of absence from the home. The results of this study provide detailed insights on how typical occupants in the United States spend their time in residential spaces which can be used to create occupancy profiles for residential buildings. Finally, these occupancy profiles could be utilized inform an assessment of the energy use impact of occupancy-based controls of energy consuming systems and technologies.

42 ENGINEERING↗
DOE OSTI2024

Methodology to evaluate design modifications intended to eliminate frosting and high discharge temperatures in air-source heat pumps (ASHPs) in cold climates

Air-source heat pumps (ASHPs) operating in cold climates experience problems with frosting and high refrigerant temperatures. These problems increase energy consumption, and their severity depends on the climatic conditions. In the present paper, a methodology for identifying the prevailing problem between frosting and high discharge temperatures is presented. Three performance indices, the frosting index (FI), the discharge index (DI), and the total loss index (TLI), are proposed to quantify the impacts of frosting and high discharge temperatures on the annual performance of ASHPs in different climatic conditions. The FI and DI show which problem (frosting or high discharge temperature) dominates, and the TLI indicates the combined effect of frosting and high discharge temperatures on the performance of an ASHP. A thermodynamic model of an ASHP coupled with the TRNSYS building simulation tool is used to estimate the performance of an ASHP and the proposed loss indices to estimate the impact of both frosting and high discharge temperatures for 45 cities in Canada. The results can be extended to other parts of the world that experience similar climatic conditions The results reveal that in cities in ASHRAE climatic zones 5 and 6 (classified as cold regions) where the ambient air temperatures are predominantly between -15 °C to 6 °C, ASHPs are heavily impacted by frosting. The problem of high discharge temperatures in ASHPs is predominant in cities in climate zones 7 and 8 (classified as very cold and subarctic regions) where the temperatures are frequently below -20 °C in winter. Among the cities considered, St. John, NL has the highest fraction of heating hours experiencing frosting (90 %), where the annual increase in energy consumption due to frosting is 13.5 % of the annual heating energy consumption. The highest annual increase in energy consumption due to high discharge temperatures is in Isachsen, NU (zone 8), where the increase is 30 % of the annual heating energy consumption. Based on the proposed indices, another index called the performance gain index (PGI) is created, which can be used as a first step to assess the energy-saving potential of design modifications applied to ASHPs to solve the problems of frosting and high discharge temperatures. The PGI will aid in developing climate specific ASHPs. One possible design modification is the use of a two-stage ASHP with an economizer. It is observed that the two-stage ASHP with economizer can mitigate high discharge temperatures and improve performance in very cold and subarctic regions (zones 7 and 8). However, it is not as beneficial in zones 5 and 6, where the impact of high discharge temperatures on performance is minimal and frosting dominates. Finally, a case study, using the PGI to evaluate the economic and environmental effectiveness of a two-stage ASHP with economizer is presented for the city of Saskatoon.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2018

The human skin as a sub-THz receiver – Does 5G pose a danger to it or not?

Highlights: • The sweat duct is regarded as a helical antenna in the sub-THz band, reflectance depends on perspiration. • We outline the background for non-thermal effects based on the structure of sweat ducts. • We have introduced a realistic skin EM model and found the expected SAR for the 5G standard. In the interaction of microwave radiation and human beings, the skin is traditionally considered as just an absorbing sponge stratum filled with water. In previous works, we showed that this view is flawed when we demonstrated that the coiled portion of the sweat duct in upper skin layer is regarded as a helical antenna in the sub-THz band. Experimentally we showed that the reflectance of the human skin in the sub-THz region depends on the intensity of perspiration, i.e. sweat duct's conductivity, and correlates with levels of human stress (physical, mental and emotional). Later on, we detected circular dichroism in the reflectance from the skin, a signature of the axial mode of a helical antenna. The full ramifications of what these findings represent in the human condition are still unclear. We also revealed correlation of electrocardiography (ECG) parameters to the sub-THz reflection coefficient of human skin. In a recent work, we developed a unique simulation tool of human skin, taking into account the skin multi-layer structure together with the helical segment of the sweat duct embedded in it. The presence of the sweat duct led to a high specific absorption rate (SAR) of the skin in extremely high frequency band. In this paper, we summarize the physical evidence for this phenomenon and consider its implication for the future exploitation of the electromagnetic spectrum by wireless communication. Starting from July 2016 the US Federal Communications Commission (FCC) has adopted new rules for wireless broadband operations above 24 GHz (5 G). This trend of exploitation is predicted to expand to higher frequencies in the sub-THz region. One must consider the implications of human immersion in the electromagnetic noise, caused by devices working at the very same frequencies as those, to which the sweat duct (as a helical antenna) is most attuned. We are raising a warning flag against the unrestricted use of sub-THz technologies for communication, before the possible consequences for public health are explored.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2024

A real-time energy and cost efficient vehicle route assignment neural recommender system

Here, this paper presents a neural network recommender system algorithm for assigning vehicles to routes based on energy and cost criteria. In this work, we applied this new approach to efficiently identify the most cost-effective medium and heavy duty truck (MDHDT) powertrain technology, from a total cost of ownership (TCO) perspective, for given trips. We employ a machine learning based approach to efficiently estimate the energy consumption of various candidate vehicles over given routes, defined as sequences of links (road segments), with little information known about internal dynamics, i.e. using high level macroscopic route information. A complete recommendation logic is then developed to allow for real-time optimum assignment for each route, subject to the operational constraints of the fleet. We show how this framework can be used to (1) efficiently provide a single trip recommendation with a top-k vehicles star ranking system, and (2) engage in more general assignment problems where n vehicles need to be deployed over m (m ≤ n) trips. This new assignment system has been deployed and integrated into the POLARIS. Transportation System Simulation Tool for use in research conducted by the Department of Energy's Systems and Modeling for Accelerated Research in Transportation (SMART) Mobility Consortium (SMART, 2024).

Energy consumption↗
DOE OSTI2017

Commissioning and first results of the reinstated JET ICRF ILA

The JET ICRF ITER-like Antenna (ILA) has been operated at 33, 42 and 47 MHz in 2008–2009 but stopped operation in 2009 due to the failure of one of the tuning capacitors inside the antenna. Tests on a spare capacitor showed that a micro-leak was caused by the cycle wear of a capacitor’s internal bellows. The ILA was reinstated with a new operating scheme minimizing the full stroke requests of the capacitor. This contribution gives an overview of the works undertaken to reinstate the JET ILA up to the first results on plasma. The capacitors were replaced and high voltage tests of the capacitors were performed. An extensive calibration of all the measurements in the RF circuit was carried out. New simulation tools were created and control algorithms were implemented for the – toroidal and poloidal – phase control of the array as well as for the matching of the second stage. New protections are being implemented for the thermal and voltage protection of the capacitors. Low voltage matching tests were performed before the high power commissioning. Finally the first results on plasma are presented, showing that the new controls allow extending the range of the operation to lower (29 MHz) and higher (51 MHz) frequencies than previously achieved.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Comparison of atmospheric radionuclide dispersion models for a risk-informed consequence-driven advanced reactor licensing framework

Current nuclear facility emergency planning zones (EPZs) are based on outdated distance-based criteria, predating comprehensive dose and risk-informed frameworks. Recent advancements in simulation tools have permitted the development of site-specific, dose, and risk-based consequence-driven assessment frameworks. This study investigated the computation of advanced reactor (AR) EPZs using two atmospheric dispersion models: a straight-line Gaussian plume model (GPM) and a semi-Lagrangian Particle in Cell (PIC). Two case studies were conducted: (1) benchmarking the NRC SOARCA study for the Peach Bottom Nuclear Generating Station and (2) analyzing an advanced INL Heat Pipe Design A microreactor's end-of-cycle inventory. The dose criteria for both cases were 10 mSv at mean weather conditions and 50 mSv at 95th percentile weather conditions at 96 h post-release. Results demonstrated that GPM and PIC estimated similar mean peak dose levels for large boiling water reactors in the farfield case, placing EPZ limits beyond current regulations. For ARs with source terms remaining in the nearfield, PIC modeling without specific nearfield considerations could result in excessively high doses and inaccurate EPZ designations. PIC dispersion demonstrated an order of magnitude higher estimate of nearfield inhalation dose contribution when compared to GPM results. Furthermore, both models significantly reduced EPZ sizing within the nearfield. Thus, reductions in the AR source term may eliminate the need for a separate EPZ.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2018

A review of fuel performance modelling

Nuclear fuel performance codes or models exist for many fuel types and are used for a variety of purposes ranging from design optimization, experiment planning and interpretation to safety analysis. In the current review, we focus on the most relevant simulation tools for the nuclear industry and disregard those that were developed only for very specific applications. As a result, we consider only codes for LWR fuel, since they represent the dominant form for civil energy production.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Verification of Bison fission product species conservation under TRISO reactor conditions

When assessing the reliability and predictive capabilities of a simulation tool, code verification is used to ensure that the implemented numerical algorithm is a faithful representation of its underlying mathematical model, including partial differential or integral equations, initial and boundary conditions, and auxiliary relationships. During this process, numerical results in a discrete solution are compared to the analytical solution of the mathematical model. Here, in this paper, the code verification process is applied to one-dimensional spatiotemporal problems that exercise partial differential equation governing the conservation of fission product species (or mass diffusion). Numerical experiments were performed in the Bison fuel performance code to evaluate its predictive capability under various TRISO reactor conditions such as base irradiation and safety heating test conditions for either short- or long-lived fission product species, as well as a case concerning evaporation from the outer surface of a particle. The code predictions were compared with the expected exact results obtained from the analytical expressions, and the fact that they demonstrate the correct analytical behavior provides strong evidence of proper numerical algorithm implementation.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2024

Assessing the impacts of air-sealing on the sizing, operation, and economic feasibility of ground-source heat pumps for electrifying single-family houses in the US

According to recent studies and reports, in single-family houses (SFHs), air-sealing can significantly lower the thermal loads for space heating and cooling. Thus, air-sealing in SFHs could reduce the required size and cost of ground source heat pump (GSHP) systems for electrifying SFHs. Here, this study investigated the costs and benefits of integrating air-sealing with GSHPs for retrofitting existing SFHs when compared with air-source heat pumps. A whole building energy simulation tool integrated with an advanced design tool for modeling ground heat exchangers was used to calculate changes in required GSHP capacity, total borehole length, and building energy consumption with and without air-sealing in SFHs in 16 US climatic regions. The results from this study showed that reducing outdoor air infiltration from 0.8 air changes per hour (ACH) to the minimum ventilation requirement (0.35 ACH) can significantly reduce borehole length (up to 55 %), GSHP capacity (up to 48 %), and total heating electricity reduction, especially in cold climates (up to 44 %). The results also showed that for airtight homes (0.03 ACH infiltration) with a direct outdoor air system, the minimum required borehole length, GSHP capacity, and total heating electricity consumption can be reduced up to 70 %, 68 %, and 67 %, respectively, when compared with SFHs with 0.8 ACH infiltration. Moreover, the life cycle cost analysis showed that air-sealing in conjunction with a GSHP is more profitable than replacing the existing system with an air-source heat pump, even without any incentives for most climatic regions in the US (except for some hot regions).

15 GEOTHERMAL ENERGY↗
DOE OSTI2026

Super-resolution model for overlapping peak detection and improved spatial resolution in high-energy diffraction microscopy

Reconstruction quality in Far-field High-Energy Diffraction Microscopy (FF-HEDM) is limited by the spatial resolution of area detectors and the frequent occurrence of overlapping diffraction spots. To address these challenges, we developed a super-resolution (SR) framework using convolutional neural networks (CNNs) to recreate 2D diffraction peaks at up to ×8 resolution from raw detector data. A specialized simulation tool was created to generate synthetic training datasets with varying degrees of peak overlap. Integrated into the Microstructural Imaging using Diffraction Analysis Software (MIDAS), the SR model improves the spatial accuracy and precision of 3D grain reconstruction by an order of magnitude. This approach provides a robust solution for investigation of complex micromechanical states and material classes where the analysis is limited by the presence of overlapping peaks. Furthermore, the methodology developed here can potentially be extended to other techniques that require sub-pixel accuracy for high-fidelity data analysis.

High-energy diffraction microscopy↗