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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 37 records · Page 2

Material Control & Accounting Modeling Developments for a Generic TRISO Fuel Fabrication Facility

The Material Protection, Accounting, and Control Technologies (MPACT) program utilizes modeling and simulation to assess Material Control and Accountability (MC&A) concerns for a variety of nuclear facilities. The Sandia National Laboratories (SNL)-developed Fissile Facility Flow Modeler (F3M) and the Material Accountancy Performance Indicator Toolkit (MAPIT) have historically provided MPACT with the capability to analyze MC&A approaches for nuclear facilities to determine that these facilities meet regulatory requirements. In FY25, improvements on the application of the F3M and MAPIT tools to simulate a generic TRi-structural ISOtropic (TRISO) fuel fabrication facility were successfully completed. The generic TRISO fuel fabrication F3M model captures the entire TRISO fuel fabrication process and is adaptable to any final TRISO fuel form, including spherical pebbles and cylindrical compacts loaded into graphite prismatic blocks. Comprehensive F3M/MAPIT functionality for the generic TRISO fuel fabrication model has been demonstrated. This modeling framework can be applied to support the U.S. Department of Energy and domestic nuclear industry stakeholders in developing MC&A approaches for advanced fuel fabrication facilities via statistical tests that demonstrate compliance to regulatory requirements.

97 MATHEMATICS AND COMPUTING↗

Thriving in the Carbon-Aware Market: How to Account for Emissions in the Era of Carbon-Centered Trade Policies

Emerging global policies, such as the European Union's enacted Carbon Border Adjustment Mechanism and similar policies under development in Canada, Australia and the United Kingdom, will place a premium on goods traded into their territories with higher embedded emissions than those produced domestically. U.S. manufacturers could stand to benefit from such policies; given the investments U.S. industry has made to reduce the energy and emission intensities of its operations. For example, the overall GHG intensity of U.S. steel production in 2019 was ~0.96 t CO2/t steel, less than half that of China (~1.97 t CO2/t steel), and bested only by Italy. To realize these benefits, transparent, accurate, interoperable and accepted embedded emissions accounting and calculation methods are required. Achieving this requires overcoming challenges related to data availability, boundary definitions, and product definitions among others, both at individual facilities as well as through value chains. We will present technical findings on methodology considerations and data-availability constraints for determining the emissions of traded goods, using steel as a pilot and leveraging publicly available data. Issues such as determining the appropriate scope for emissions accounting, implications of the specificity of product chosen, emissions allocation in multi-product facilities, and enumeration of emissions for products manufactured across multiple facilities will be discussed. By sharing the results of our efforts, we aim to inform the development and execution of embedded emissions accounting methods from a technical perspective such that U.S. manufacturers can thrive in emerging global markets.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

A Comparative Analysis of Waste-as-a-Feedstock Accounting Methods in Life Cycle Assessments

Global waste generation is a ubiquitous challenge, driving a paradigm shift towards viewing waste as a valuable resource for a circular economy across diverse sectors. While innovative waste-to-resource pathways are crucial, rigorous Life Cycle Assessment (LCA) is essential to ensure the pathways are an important part of current practices. However, LCA application to waste valorization varies, leading to incomparable results due to differing methodological choices. This paper examines three key nuances in waste-as-resource LCAs: the zero-burden assumption, the biogenic carbon neutrality assumption, and the benchmark assumption for emissions avoidance. Using a waste gasification to hydrogen case study, we demonstrate how these methodological decisions impact LCA outcomes. Our findings reveal that waste composition significantly influences the results and highlight challenges associated with biogenic carbon accounting under various system boundary assumptions. Emissions avoidance accounting requires multi-functional unit perspectives and robust benchmark selection. This paper clarifies these accounting approaches, empirically illustrates their influence, and discusses broad implications for accurate sustainability assessment, emphasizing the critical role of transparent LCA choices for effective policy and investment in circular economy solutions.

LCA method↗

Accounting for Training Data Error in Machine Learning Applied to Earth Observations

Remote sensing, or Earth Observation (EO), is increasingly used to understand Earth system dynamics and create continuous and categorical maps of biophysical properties and land cover, especially based on recent advances in machine learning (ML). ML models typically require large, spatially explicit training datasets to make accurate predictions. Training data (TD) are typically generated by digitizing polygons on high spatial-resolution imagery, by collecting in situ data, or by using pre-existing datasets. TD are often assumed to accurately represent the truth, but in practice almost always have error, stemming from (1) sample design, and (2) sample collection errors. The latter is particularly relevant for image-interpreted TD, an increasingly commonly used method due to its practicality and the increasing training sample size requirements of modern ML algorithms. TD errors can cause substantial errors in the maps created using ML algorithms, which may impact map use and interpretation. Despite these potential errors and their real-world consequences for map-based decisions, TD error is often not accounted for or reported in EO research. Here we review the current practices for collecting and handling TD. We identify the sources of TD error, and illustrate their impacts using several case studies representing different EO applications (infrastructure mapping, global surface flux estimates, and agricultural monitoring), and provide guidelines for minimizing and accounting for TD errors. To harmonize terminology, we distinguish TD from three other classes of data that should be used to create and assess ML models: training reference data, used to assess the quality of TD during data generation; validation data, used to iteratively improve models; and map reference data, used only for final accuracy assessment. We focus primarily on TD, but our advice is generally applicable to all four classes, and we ground our review in established best practices for map accuracy assessment literature. EO researchers should start by determining the tolerable levels of map error and appropriate error metrics. Next, TD error should be minimized during sample design by choosing a representative spatio-temporal collection strategy, by using spatially and temporally relevant imagery and ancillary data sources during TD creation, and by selecting a set of legend definitions supported by the data. Furthermore, TD error can be minimized during the collection of individual samples by using consensus-based collection strategies, by directly comparing interpreted training observations against expert-generated training reference data to derive TD error metrics, and by providing image interpreters with thorough application-specific training. We strongly advise that TD error is incorporated in model outputs, either directly in bias and variance estimates or, at a minimum, by documenting the sources and implications of error. TD should be fully documented and made available via an open TD repository, allowing others to replicate and assess its use. To guide researchers in this process, we propose three tiers of TD error accounting standards. Finally, we advise researchers to clearly communicate the magnitude and impacts of TD error on map outputs, with specific consideration given to the likely map audience.

58 GEOSCIENCES↗

Predicting Biological Cleanliness: An Empirical Bayes Approach for Spacecraft Bioburden Accounting

To comply with the international planetary protection policy set forth by the Committee on Space Research and NASA Agency level requirements, spacecraft destined to biologically sensitive planetary bodies have to minimize terrestrial biological contamination. Analysis, testing and inspection are the standard forward verification activities that are used to demonstrate compliance with the biological contamination requirements. For testing of spacecraft surface areas, a swab or wipe sample is collected from surfaces prior to last access and subsequently processed in the lab using NASA Approved Planetary Protection Methods for Culture Based Assays. Raw data resulting from this assay is then statistically treated employing a mathematical paradigm stemming from the 1970’s Viking Lander Project to generate the bioburden density and total microbial bioburden present. This standard approach arbitrarily accounts for error and provides an upper conservative bound as it reports the maximum number of spores estimated to be present on flight hardware surfaces. A bioburden density estimate factors in the following variables: the observed bioburden count, representative volume processed, sampling efficiencies. Notably, to account for error in the approach, a 0 observed count is arbitrarily changed to a count of 1 for each hardware grouping. The data generated by spacecraft bioburden verification campaigns in the past have resulted in <80% of wipes and <90% of swabs containing a bioburden count of 0. As such, having a robust and well documented statistical approach for dealing with the probability of low incident rates is necessary to be able to estimate spacecraft bioburden. Being able to statistically describe the bioburden distribution and associated confidence level is a gamechanger for the development of bioburden allocations during mission design and will allow for tighter management of risk throughout spacecraft build. Thus, Empirical Bayes statistical approach was evaluated to estimate the microbial bioburden on spacecraft to mitigate the aforementioned mathematical concerns and provide a probabilistic bioburden distribution of the flight hardware surface. For application of this approach to performing bioburden calculations, a range of non-informative prior assumptions on hardware surfaces are explored for Bayesian analyses while informative priors using posterior distributions from prior assays are utilized for Empirical Bayes analyses. Several non-informative priors are currently under investigation to assess fitness including use of these priors to serve as a foundation to build off of NASA specification values or a basis of risk to account for unknowns during the integration and testing process. Informative priors under consideration are generated using sampled bioburden values from hardware originating within like processing environments (e.g. vendor cleaning process or similar assembly process), temporal spacecraft status events as a prediction for hardware cleanliness of future samples, and heritage system bioburden actuals to predict allocation for subsequent missions. Informative priors and probabilistic bioburden distributions are then validated using data sets from the Mars Exploration Rover, Mars Science Laboratory, and InSight missions. Using Empirical Bayes approach to generate a probabilistic bioburden distribution as demonstrated through mission use cases provides a valid approach for use in the end-to-end requirements verification process.

97 MATHEMATICS AND COMPUTING↗

Development of a High Performance Computing Accounts Administration Web Application

INL's High Performance Computing (HPC) accounts administration tool is a web application that that allows an administrator to change user information, create an HPC account, create or modify an LDAP group or project, and modify the members in a group. An administrator can search for a user, obtain the relevant information about the user, and update their account information. To create or modify an LDAP group or project, the administrator can filter a list of groups or projects according to the name, owner, or administrator that created the project or group, choose a name accordingly, and specify the group or project owner.

97 MATHEMATICS AND COMPUTING↗

Integration of Nuclear Material Accounting Data and Process Monitoring Data for Improvement on Detection Probability in Safeguarding Electrochemical Processing Facilities (Final Technical Report)

The KAERI advanced spent fuel conditioning process (ACP) process is a critical component of the US- South Korean nuclear cooperation and the following “123 Agreement.” Its development has received considerable attention in both countries. The ACP is an electrochemical processing (pyroprocessing) that recycles over 96% of the used nuclear fuel (UNF). It is also intrinsically proliferation-resistant in theory. In normal operation, the U/TRU product is very hot radiologically. In addition, the Cm provides a high level of spontaneous neutrons, making the product unsuitable for weapon use. However, as pointed in some study, “the need for safeguards to protect against the diversion and misuse of separated plutonium applies essentially equally to all grades of plutonium.” As pointed by many studies, the well-established traditional Nuclear Material Accounting (NMA) approach cannot be directly applied to electrochemical processing because of the lack of an input accountability tank, the non-continuous material flow, and the unsatisfactory level of confidence in sampling methods. Therefore, nuclear safeguards remain a grand challenge in the developing of commercial electrochemical separations facilities, especially around the heart of such facilities, the electrorefiner (ER) systems. In contrast to NMA data, process monitoring (PM) data is normally an indirect measurement of the SNM and is acquired much more frequently. In a broad sense, PM includes monitoring by various types of equipment, e.g. radiation detectors, cameras, voltage, current sensors. Because it is already being collected by the operator, the additional cost to safeguards is low. It has long been believed that PM data can supplement NMA data and help improve safeguards, although the benefits are hard to quantify. The U.S. DOE’s Material Protection, Accounting, and Control Technology (MPACT) campaign has made substantial investments into innovative PM sensor technology and predictive model development for real- or near real-time measurement and prediction of molten salt density and level, salt composition and actinide concentration especially Pu, the cell voltage, and the cell current to supplement traditional NMA. For aqueous-based reprocessing facilities, it is reported that PM, integrated with traditional NMA, have a high detection probability for specific diversions. For electrochemical reprocessing, preliminary studies have shown that PM data can support traditional NMA in various ways by providing a basis to estimate some of the in-processing nuclear material inventories. Despite early success, further studies on fusion of PM data and NMA data are still needed, which is the goal of this proposed work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Dynamic mass accountancy modeling of a molten salt reactor using equilibrium thermodynamics

A mechanistic-based mass accountancy model in the context of liquid-fueled molten salt reactors was implemented in the dynamic systems modeling software library TRANSFORM by way of coupling with the equilibrium thermodynamics code Thermochimica. Liquid-fueled molten salt reactors present new challenges for mass accountancy because of the dissolution of fuel and evolved fission products, which may be soluble in the salt, off-gas, or precipitate. Two cases of mass loss from the molten salt were addressed: off-gassing and precipitation. The software implementation was tested through a series of increasingly complex demonstration problems, culminating in a model of the primary fuel and primary coolant loops of the molten salt demonstration reactor. Analysis shows that negligible mass was lost from the salt under normal operating conditions, but an overheating event caused by partial loss of fuel loop cooling resulted in release of measurable amounts of uranium (among other elements) via off-gassing. The tools developed here are primarily aimed at capability development but are readily available for use in further modeling of molten salt reactor concepts. As a result, these tools have not yet been validated, and future experimental work to perform this validation is recommended.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A Generalized Nuclear Code of Accounts for Cost Estimation Standardization

This is a joint INL-EPRI study. Link to corresponding page at the Electric Power Research Institute (EPRI): https://www.epri.com/research/products/000000003002028937 Recent Advanced Reactor (AR) designs typically offer features and attributes that depart from traditional water-cooled reactors in terms of fuel forms, coolants, structural materials, size, safety margins, and other important design and operational aspects. These departures, relative to the industry experience, will likely present a challenge for potential owner-operators when evaluating one or more AR designs for commercial deployment on a like-for-like basis. This is further exacerbated with new classes of reactors gaining prominence (e.g., microreactors) and new emerging applications (e.g., floating barge reactors or space propulsion reactors). The differences in design-specific technologies are compounded by the differences in approach to cost estimation. The lack of consistency in build up toward cost estimates creates a challenge when comparing competing concepts and evaluating their associated cost drivers. The outcome of a 2019 Scoping Study conducted by the Electric Power Research Institute (EPRI) indicated the need for a cost modeling guide (CMG), which would be underpinned by a technology-neutral and inclusive Generalized Nuclear Code of Accounts (GN-COA). A code of accounts (COA) is a tool by which costs are identified in even more specific categories, providing clarity on what specific costs are included in an estimate. A parallel independent effort was meanwhile taking place at Idaho National Laboratory via funding by the Systems Analysis Integration (SA&I) campaign of the Office of Nuclear Energy under the U.S. Department of Energy (U.S. DOE-NE) to also update the COA structure to enable more flexibility and encompass a wider variety of reactor technologies. After being made aware of these synergistic efforts, the two parties decided to combine efforts and develop a joint new standard format for nuclear cost estimation that builds on previous structures. This document describes the development of this joint GN-COA and provides guidance on the implementation of the tool, which is provided as the associated GN-COA Excel document. The main attributes of this novel COA format are that all items are functionally defined (in order to be technology and application agnostic) and grouped into logical arrangements that facilitate the tabulation of costs for reactor constructions under consideration. The intent is for the GN-COA to form a standard that is endorsed by future vendors and customers.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Accounting for nonuniformity of bulk‐solvent: A mosaic model

Abstract A flat mask‐based model is almost universally used in macromolecular crystallography to account for disordered (bulk) solvent. This model assumes any voxel of the crystal unit cell that is not occupied by the atomic model is occupied by the solvent. The properties of this solvent are assumed to be exactly the same across the whole volume of the unit cell. While this is a reasonable approximation in practice, there are a number of scenarios where this model becomes suboptimal. In this work, we enumerate several of these scenarios and describe a new generalized approach to modeling the bulk‐solvent which we refer to as mosaic bulk‐solvent model. The mosaic bulk‐solvent model allows nonuniform features of the solvent in the crystal to be accounted for in a computationally efficient way. It is implemented in the computational crystallography toolbox and the Phenix software.

Afonine, Pavel V.↗

Redefining fuel heating value for engines: Accounting for heat of vaporization

Defining a fuel's heating value (i.e., energy content) is fundamental for calculating engine efficiency and for life cycle analysis comparisons between different fuels. Traditional definitions of lower heating value and higher heating value account for the effect of water vapor versus liquid water in the exhaust, which is important when the fuel is used in a furnace or boiler. In an engine, it is equally important to properly account for the energy required to vaporize liquid fuel. Heat of vaporization has a small effect for common hydrocarbon fuels, typically less than 1% of lower heating value, but the effect is much larger for other important fuels such as ethanol (3.4% of lower heating value) and methanol (5.9% of lower heating value). This paper defines a new type of fuel heating value that more accurately reflects the useful fuel energy content for engines. Vaporized heating value is defined as the heating value when starting with a vaporized fuel instead of a liquid fuel. It can be calculated by adding the fuel's heat of vaporization to the traditional lower heating value. This paper illustrates the rationale and benefits of using vaporized heating value using data from the literature.

09 BIOMASS FUELS↗

A general non-Fourier Stefan problem formulation that accounts for memory effects

The Stefan problem is the classical model of a melting phase change. In heterogeneous systems, such phase changes can exhibit non-Fourier (anomalous) behaviors, where the advance of the melt interface does not follow the expected time scaling. These situations can be modeled by replacing the derivatives, in the governing partial differential equations, with fractional order derivatives. In particular, replacing the time derivatives leads to non-Fourier models that account for memory effects in the system. In this work, by using appropriate time convolution integrals, a general thermodynamic balance statement for melting phase problems, explicitly accounting for memory effects, is developed. From this balance, a general model formulation applicable to problems involving melting over a temperature range (i.e., a mushy region) is derived. A key component in this model is the representation of memory effects through the use of fractional derivative based constitutive models of the enthalpy and heat flux. Further, on shrinking the mushy region to a single isotherm, a general sharp interface melting model is obtained. Here, in contrast to the classic Stefan problem, the fractional derivatives induce a natural regularization, such that the constitutive models for enthalpy and heat flux are continuous at the melt interface; a result confirmed through numerical simulation. To further support the theoretical findings, a physical example of a non-Fourier Stefan problem is presented. Overall the development and results in this paper underscore the importance of explicitly relating the development of fractional calculus models to the appropriate thermodynamic balance statements.

42 ENGINEERING↗

An investigation of hard-disk drive circularity accounting for socio-technical dynamics and data uncertainty

The installed data storage capacity in the U.S. will reach 2.2 Zettabytes by 2025, generating about 50 million units of end-of-life (EOL) hard-disk drives (HDDs) per year. Due to data security concerns, most EOL HDDs are currently shredded (even when still functioning), representing an economic loss. Moreover, raw material extraction linked to the increased demand for storage causes environmental impacts. Besides mitigating the threat posed by sudden restrictions of raw materials, the circular economy (CE) offers to maximize value retention in the economy and reduce the environmental impacts of human activities. Common CE strategies are reusing and recycling products. However, the reuse of hard disk drives is currently burdened by the lack of trust HDD end-users have toward other non-physical means of data removal than shredding. Here, an agent-based modeling (ABM) approach is proposed to explore how techno-economic and social factors affect end-users' decisions to adopt EOL management practices other than shredding. The proposed method also accounts for data uncertainty by applying a semi-quantitative approach. Results demonstrate how increased green procurement and more robust standards could spur end-users' trust toward data-wiping technologies. Even when accounting for uncertainty, HDDs' reuse brings better environmental and economic benefits than HDD shredding followed by material recovery. The semi-quantitative approach proposed in this study could be more universally applied in future ABM, especially given the often-stochastic nature of such models. The developed ABM is also the first to represent several HDD industry stakeholders and demonstrate how the HDD shredding lock-in situation could be resolved.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Dynamic Accounting of Carbon Uptake in the Built Environment

Transforming building materials from net life-cycle CO 2 e emitters to carbon sinks is a key pathway towards decarbonizing the industrial sector. Current life-cycle assessments of materials (particularly “low-carbon” materials) often focus on cradle-to-gate emissions, which can exclude emissions and uptake (i.e., fluxes) later in the materials’ life-cycle. Further, conventional CO 2 e emission characterization disregards the dynamic effects of the timing of emissions and uptake on cumulative radiative forcing from processes like manufacturing, biomass growth, and the decadal carbon storage in long-lived building materials. This work presents a framework to analyze the cradle-to-grave CO 2 e balance of building materials using a time-dependent global warming potential calculation. We apply this framework in the dynamic accounting of carbon uptake in the built environment (D-CUBE) tool and examine two case studies: concrete and cross-laminated timber (CLT). When accounting for dynamic effects, the long storage time of biogenic carbon in CLT results in reduced warming, while the slow rate of uptake via concrete carbonation does not result in significant reductions in global warming. The D-CUBE tool allows for consistent comparisons across materials and emissions mitigation strategies at varying life-cycle stages and can be adapted to other materials or systems with different lifespans and applications. The flexibility of D-CUBE and the ability to identify CO 2 e emission hot-spot life-cycle stages will be instrumental in identifying pathways to achieving net-carbon-sequestering building materials.

54 ENVIRONMENTAL SCIENCES↗

The importance of accounting for the Tolman correction to surface tension for nucleation and growth modeling of Fe clusters

Gibbs free energies of clusters are required for predictive modeling of cluster growth during condensation of a cooling vapor. Here, we present a straightforward method of calculating free energies of cluster formation using the data from molecular dynamics (MD) simulations. We apply this method to iron clusters having from 2 to 100 atoms. The energies obtained are verified by comparing to an MD-simulated equilibrium cluster size distribution in a sub-saturated vapor. We show that these free energies differ significantly from those obtained with a commonly used spherical cluster approximation, which relies on a surface tension coefficient of a flat surface, as it is used in the classical nucleation theory (CNT). We show that the spherical cluster approximation in CNT can be improved by using a cluster-size-dependent Tolman correction for the surface tension. The Tolman length and effective surface tension values were derived for iron clusters, and they significantly differ from the commonly used experimentally measured values. This improved approximation does not account for geometric magic number effects responsible for spikes and troughs in densities of neighbor cluster sizes. Nonetheless, it allows to more accurately model cluster formation from a cooling vapor. It better reproduces the condensation timeline, overall shape of the cluster size distribution, average cluster size, and the distribution width. In contrast, using a constant surface tension coefficient (as done in CNT) resulted in incorrect condensation dynamics and cluster size distributions. The analytical expression for cluster nucleation rate from CNT was updated to account for the size-dependence of cluster surface tension.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Case study: Accounting for response measurement error in fitting a regression model

This article presents a case study motivated by a plot of data that suggested an emerging trend that the authors were faced with explaining. When the measurement error of the data is accounted for, it turns out there was no real trend. Furthermore, this article shows how to use a Bayesian modeling approach to account for the measurement error.

42 ENGINEERING↗

Initial development of a high temperature life prediction method directly accounting for variability in material properties

This report presents the initial development of a life prediction method that accounts for the variability of the material properties in Grade 91 steel. We account for material variability by both fitting a variable 3-parameter Weibull distribution to the rupture data of the material and by quantifying the effect that the creep deformation properties have on stresses via a Monte Carlo approach. To ensure a reasonable time frame when applying Monte Carlo to the creep stress, we propose a methodology that models the material as an extremely viscous Stokes flow with a non-Newtonian viscosity, therefore solving the problem in a single step. We use the final probabilistic model for structural failure developed in this document to evaluate a Flat Head Vessel designed with the Section III, Division 5 ASME Boiler Pressure and Vessel Code rules with a 100,000h design life and assess its probability of premature failure.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗