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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
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

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.↗
DOE OSTI2026

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↗
DOE OSTI2023

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↗
DOE OSTI2025

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↗
DOE OSTI2025

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↗
DOE OSTI2023

Nuclear Material Control & Accounting for Pebble Bed Reactors (FY 2023 Summary Report)

This report discusses the work done under the US Department of Energy NE-5 Advanced Reactor Safeguards and Security Program during FY 2023. It provides a summary of material control and accounting (MC&A) for pebble bed reactors (PBRs) and addresses some of the main challenges with current PBR MC&A approaches that will inform safeguards and security by design efforts. The efforts to date have focused on tristructural isotropic (TRISO) pebble fuel material accounting and control including working with partners in industry, loss and production of nuclear material as part of reactor operations, burnup modeling and measurements, uncertainty quantifications for such modeling and measurements, statistical approaches needed, and measurement methods. The unique fuel management and utilization in a PBR, where the fuel in spherical form is introduced and circulates through the reactor, poses special challenges for MC&A. This contrasts with traditional water-cooled reactors in which the fuel is contained in large assemblies and can be easily identified and counted. Even online fueled reactors, such as the CANDU reactors (none of which operate in the United States), are significantly different because the fuel is still contained in relatively large assemblies, is uniquely identified, and the number of assemblies that pass through the core on an annual basis is much fewer than the hundreds of thousands that circulate in a PBR, none of which are uniquely identified. Additionally, the nature of the TRISO fuel results in very low heavy metal loading with each pebble containing less than 10 g of uranium and on the order of less than 1 g of fissile material. This low fuel density and the robustness of the TRISO particles are major features of the TRISO fuel from a safety basis as each TRISO particle and pebble acts as a containment for the nuclear material and fission products during normal and accident conditions. This also results in very low plutonium loading per pebble during normal operations, which is on the order of 0.1 g at full burnup. A major feature of PBRs is that they will allow for significantly higher burnup, on the order of 160 GWd/THM compared to the burnup of traditional LWRs, which is on the order of 45 GWd/THM. This is achieved by monitoring the pebbles as they circulate through the reactor and allowing them to be reintroduced into the core until the desired burnup is achieved and they are removed from the reactor and enter the spent fuel storage areas.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Material Control and Accounting for Liquid-Fueled Molten Salt Reactors: Material Control and Holdup Considerations

The US Nuclear Regulatory Commission (NRC) will likely require license applicants for liquid-fueled molten salt reactors (MSRs) with circulating fuel to submit a nuclear material control and accounting (MC&A) plan or detailed MC&A program description for the facility. In liquid-fueled MSRs with special nuclear material (SNM) in bulk (i.e., not in discrete items) form and rapidly changing quantities due to fuel transmutation and depletion, using traditional nuclear material accounting methods with material balance evaluations is challenging. In reactors with changing inventories, these expected quantities of SNM must be calculated based on operational parameters. Reducing uncertainties on these expected quantities is challenging in the case of MSRs without decades of operational experience to verify and validate predictive computational codes. Moreover, many areas in MSRs are inaccessible because of high-temperature and high-radiation environments, making measurements challenging.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Material Control & Accounting Statistical Test Modeling Supporting the Low Enriched Fuel Fabrication Facility Using F3M and MAPIT

This report covers the application of the TRi-structural ISOtropic (TRISO) fuel fabrication facility material control & accounting (MC&A) modeling capability developed by Sandia National Laboratories (SNL) under the U.S. Department of Energy (DOE) Materials Protection, Accounting, and Control Technologies (MPACT) program to support the development of MC&A approaches for the Low Enriched Fuel Fabrication Facility (LEFFF) at Los Alamos National Laboratory (LANL).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Challenges and Opportunities Associated with Accountable Nuclear Material Needs for Fusion Energy Commercialization

An activity is underway to engage the fusion energy community to understand and plan for management of accountable nuclear materials during the development and commercialization of fusion energy within the scope of DOE Order 410.2. It includes developing an initial assessment of the accountable nuclear materials needed to support fusion development and implementation, understanding the supply/production dynamics of these materials, identifying opportunities to engage with the fusion community to follow technology development efforts that will impact the need for these materials, and initiating engagement with the fusion community to consider DOE Order 410.2 requirements in a full fusion environment.

Robinson, Sharon [ORNL] (ORCID:0000000194204474)↗
DOE OSTI2024

Evaluation of material accountancy techniques for 233 Pa from thorium nuclear fuels

Thorium is a promising alternative to uranium as nuclear fuel with advantages such as higher abundance, lower production of long-lived transuranic elements, and potentially better proliferation resistance. However, thorium presents a potential pathway for proliferation where produced 233 Pa can be diverted for the clandestine production of safeguarded 233 U. To prevent this, the ability to detect and measure 233 Pa must be assessed. This paper reviews several nuclear material accountancy techniques to determine their suitability for detecting 233 Pa extracted from irradiated thorium fuel. Hybrid K-edge densitometry and passive gamma spectroscopy have been found to be the best options based on technology maturity, cost, accuracy, and acquisition time. Thorium can be used in various reactor designs such as pressurized water reactors (PWRs), Canada deuterium uranium (CANDU) reactors, and molten salt reactors (MSRs). Therefore, thorium-uranium oxide fueling was modeled for three representative reactors (PWR, CANDU, MSR), burning the fuel to 47 GWd/MTHM for PWR, 19 GWd/MTHM for CANDU, and at a steady power of 52.711 MW/MTHM for MSR. Within each model, the protactinium element in the used fuel was extracted and its isotopic content analyzed. Simulated results indicated that 233 Pa can be detected using passive gamma spectroscopy in each fuel type at all decay times (0–300 days) following separation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

International Nuclear Security Nuclear Material Accounting and Control Instructions for Use and Supplementary Documentation

This document describes the use of exercise kits (called NMAC Kits) developed to support training and technical engagements sponsored by DOE/NNSA Office of Nuclear Security (INS) in the use of nuclear material accounting and control (NMAC) methodologies in support of nuclear security. INS has previously used other similar kits that were originally designed to support NMAC training for international safeguards purposes. These new kits are specifically designed to be used in nuclear security training and emphasis the role NMAC plays in nuclear security as well as security against the insider threat. Planning for the development of these kits is described in LA-UR-24-30063, FY24 NMAC Kits Upgrade and served as the initial framework for the development of the new NMAC Kit material in FY25.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2024

Carbon Removal Accounting for a Sustainable Future: Distributing CO 2 Flows in Multiservice Systems

Carbon dioxide removal (CDR) systems are an integral part of sustainable pathways limiting global warming to less than 2.0 °C. When the sole purpose of CDR is capturing and storing atmospheric CO 2 , carbon registries offer detailed procedures to calculate the carbon removal credits. However, the registries do not address how to distribute CO 2 flows when CDR provides additional services. Standardized, transparent rules for distributing CO 2 flows among CDR services are required for the formation of efficient private and public carbon markets. The lack of such rules could result in double counting if those reductions are allocated to more than one service, decreasing the trustworthiness of carbon removal credits or deterring the delivery of an additional low-carbon service, thus limiting the economic viability and deployment of CDR. We examine allocation rules in carbon registries and carbon accounting guidelines, including their life cycle assessment (LCA) principles. We evaluate physical (mass-based) and non-physical (economic) allocation methods using a generic CDR system and find both to be unworkable. We then develop a mass balance (MB) approach which can reliably allocate captured and stored carbon (CSC) between carbon removal credits and other services based on the value CO 2 removal in those markets. This practical approach to allocation can be used in a transparent way to provide flexibility that would allow CDR services to capture the value of the multiple services they provide and, through this, promote the deployment of these sustainable alternatives.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Data as a Key Resource in Catalysis: A Community Account

The deployment of artificial intelligence (AI) is transforming the scientific fields central to interdisciplinary catalysis research. By enabling more effective use of data, AI (including simpler machine learning and data science tools) holds great promise for accelerating discoveries. However, progress has so far been modest, largely due to the lack of standardized, machine-readable, and openly shared catalysis data. This perspective, accounting for community insights emerging at conferences, analyses the underlying reasons for these challenges and proposes solutions to a future whereFAIR data management becomes an integral part of research in catalysis. In the short-term, we deem that mandatory FAIR data depositing prior to scientific publications along with consensualized top-down guidelines on data sharing powered by ease-to-use tools can make the necessary step change happen to catalyse data as key resource in our community.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

An Optothermal Raman Model Accounting for Convection, Radiation, and Substrate Effects for Evaluation of the Thermal Conductivity of Two‐Dimensional Coatings

Thermal conductivity of two‐dimensional (2D) materials is important to characterize as this will govern thermal transport physics in the various thermal and energy applications benefitting from the unique properties of these materials. Here, analytical and numerical techniques are presented to determine the thermal conductivity and interfacial conductance of a 2D material coating using confocal micro‐Raman spectroscopy as a noncontact diagnostic. While several methods have been proposed for calculating the values of thermal conductivity, interfacial conductance, and spatial temperature profile, these models often do not consider effects of radiation, convection, and substrate resistance on the temperature and heat flux profiles. We present a model to calculate the thermal conductivity and interfacial conductance which accounts for convection, radiation, and substrate effects to characterize a variety of 2D material coatings, which is demonstrated using large area graphene transferred onto copper and nickel substrates. Convection and radiation effects are found to have a negligible effect on the temperature profile of supported coatings, while the substrate effects have a considerable effect and therefore impact the quantification of thermal conductivity and interfacial conductance in addition to limiting the spatial resolution of the technique. These findings will allow for more accurate and reproducible extraction of the thermal conductivity of graphene and other 2D material coatings when employing noncontact optothermal Raman spectroscopy methods.

2D coatings↗
DOE OSTI2022

The Entropic Braiding Index ( eBI ): A Robust Metric to Account for the Diversity of Channel Scales in Multi‐Thread Rivers

Abstract The Braiding Index ( BI ), defined as the average count of intercepted channels per cross‐section, is a widely used metric for characterizing multi‐thread river systems. However, it does not account for the diversity of channels (e.g., in terms of water discharge) within different cross‐sections, omitting important information related to system complexity. Here we present a modification of BI, the Entropic Braiding Index ( eBI ), which augments the information content in BI by using Shannon Entropy to encode the diversity of channels in each cross section. eBI is interpreted as the number of “effective channels” per cross‐section, allowing a direct comparison with the traditional BI . We demonstrate the potential of the ratio BI/eBI to quantify channel disparity, differentiate types of multi‐thread systems (braided vs. anastomosed), and assess the effect of discharge variability, such as seasonal flooding, on river cross‐section stability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A classical equation that accounts for observations of non-Arrhenius and cryogenic grain boundary migration

Observations of microstructural coarsening at cryogenic temperatures, as well as numerous simulations of grain boundary motion that show faster migration at low temperature than at high temperature, have been troubling because they do not follow the expected Arrhenius behavior. This work demonstrates that classical equations, that are not simplified, account for all these oddities and demonstrate that non-Arrhenius behavior can emerge from thermally activated processes. According to this classical model, this occurs when the intrinsic barrier energies of the processes become small, allowing activation at cryogenic temperatures. Additional thermal energy then allows the low energy process to proceed in reverse, so increasing temperature only serves to frustrate the forward motion. This classical form is shown to reconcile and describe a variety of diverse grain boundary migration observations.

36 MATERIALS SCIENCE↗