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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Spatially Resolved Top-Down Proteomics of Tissue Sections Based on a Microfluidic Nanodroplet Sample Preparation Platform

Conventional proteomics measures the averaged signal from mixed cell populations or bulk tissues, leading to the dilution of significant changes in subpopulations of cells that might serve as important biomarkers. Recent developments in bottom-up proteomics have enabled spatial mapping of cellular heterogeneity in tissue microenvironments. However, bottom-up proteomics cannot precisely infer the abundance changes of intact proteins, which are presented as proteoforms. Herein, we described a spatially resolved top-down proteomics (TDP) platform for proteoform identification and quantification directly on thin tissue sections. The spatial TDP platform consisted of a nanoPOTS (nanodroplet Processing in One pot for Trace Samples)-based sample preparation system and an LCM (laser capture microdissection)-based cell isolation system. We improved the nanoPOTS sample preparation by adding benzonase in the extraction buffer to enhance the coverage of nucleus proteins. Using ~200 cultured cells as model samples, the improved approach increased proteoform identifications from 493 to 700; newly identified proteoforms primarily corresponded to nuclear proteins. To demonstrate the spatial TDP platform in tissue samples, we analyzed LCM-isolated tissue voxels from rat brain cortex and hypothalamus regions. We quantified 426 proteoforms by combining identifications from TopPIC and TDPortal with the quantitation from ProMex. Several proteoforms corresponding to the same gene exhibited mixed abundance profiles between two tissue regions, suggesting potential PTM-specific spatial distributions. The spatial TDP workflow has prospects for biomarker discovery at proteoform level from small tissue sections.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Predictive Data Analytics Framework Using Advanced Test Reactor Acoustic Data

Although a nuclear reactor is a hostile environment for sensing and electrical communications, the reactor core is amenable to acoustic communication. An acoustic measurement infrastructure (AMI) has been installed at the Advanced Test Reactor (ATR) nozzle trench area to record acoustic signals that has the ability to capture different operating regime of the reactor. This AMI includes ATR in-pile structural components, coolant, acoustic receivers, primary coolant pumps (PCP) as signal sources, a data acquisition system, and signal-processing algorithms, enabling real-time. This report will discusses development of recursive Fast Fourier Transform approach to process in real-time acoustic signals, application of short time Fast Fourier Transform to the ATR brush data to understand the vibration level and to develop spectrograms for different primary coolant pump combinations. The combination of primary coolant pumps for normal and power axial locator mechanism of ATR are different and generates different signatures. These acoustic signatures were used to develop machine learning approaches to automatically classify different operating regimes. This lay the foundation for predictive analytic framework that can be leverage by ATR to optimize their operation and maintenance. The path forward involves continued engagement with ATR and expanded implementation of AMI and predictive framework at ATR and other facilities within INL and at other experimental reactors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

An Analysis of Potentially Implementing Standardized Canisters in the U.S. Commercial Waste Management System

This analytical study focuses on loading standardized transportation, aging, and disposal canisters (STADs) at commercial reactor sites and subsequent transportation, e.g., to a consolidated interim storage facility (CISF). Specifically, the amount of spent nuclear fuel (SNF) available to load into STADs with varying deployment dates is explored, and the scenarios are compared with a scenario in which STADs are never loaded at reactor sites. Two key findings are that about half of the U.S. inventory of commercial SNF could be captured in STADs if they were fully deployed by 2035 and that the percentage of SNF available to load into STADs decreases as STAD deployment is delayed.In additional scenarios, the effects of shipping STADs directly from at-reactor spent fuel pools (SFPs) to a CISF are analyzed for a STAD full deployment year of 2035. A key finding from the analysis is that the dry storage of SNF in STADs at reactor sites can be minimized by direct shipment to a CISF from reactor site SFPs. Furthermore, minimizing dry storage at reactor sites means maximizing the receipt rate for STADs at a CISF, and there is likely a more optimal point between the two scenarios for an overall cost-effective operation of waste management systems.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Integrated Off-gas System: A Preconceptual Design of an Integrated Off-Gas Treatment System

The U.S. has a vested interest in the advancement of nuclear energy to achieve aggressive net-zero goals, with reprocessing and recycling of used nuclear fuels (UNF) playing a vital role. It will not be possible to meet U.S. regulatory requirements without robust off-gas treatment, so it is crucial to advance treatment technologies to facilitate the design of future reprocessing facilities. For many years, teams of researchers across the U.S. Department of Energy (DOE) National Laboratory complex have been investigating off-gas treatment technologies for the capture and removal of volatile radionuclides (i.e., 85 Kr, Xe, 14 C, and 129 I) and oxides of nitrogen (NO X ) that are produced from reprocessing. These investigations have been focused on developing individual technologies for the capture of Kr, Xe, iodine, and CO 2 . Capture technologies for each constituent were tested independently from one another by utilizing nonradioactive surrogates to simulate simplified off-gas streams. The tests have been relatively small, laboratory-scale experiments of up to approximately 1 L/minute total gas flow rate. To increase the readiness of these technologies for deployment, an integrated test system with a larger-scale capacity is needed to bridge the gap between promising bench scale and fully scalable UNF reprocessing off-gas treatment. This document contains the goals, design basis, functional requirements, preconceptual design, and cost estimates for an integrated off-gas demonstration system for the capture and removal of NO x , Kr, Xe, CO 2 , and iodine at 10× higher throughput than earlier laboratory studies. The order-of-magnitude cost estimate for this system is approximately $\$$886,000. Next phases include conceptual design, detailed design, fabrication, and commissioning.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

13 C NMR study of amino acid salts in facilitated transport membranes for post-combustion carbon capture

Some of amino acid salts (AASs) have been demonstrated to be effective mobile carriers in facilitated transport membranes (FTMs) to achieve superior CO 2 permeance and CO 2 /N 2 selectivity for CO 2 capture from flue gas. Understandings of how the structures of different AASs affect the chemistry of the amine–CO 2 reaction are essential for the future development of more efficient AAS mobile carriers. In this study, the reaction chemistry of selected AASs with CO 2 was investigated by 13 C nuclear magnetic resonance (NMR) spectroscopy. The CO 2 loading and the distribution of major reaction products, including carbamate and bicarbonate products of each studied AAS were quantitatively analyzed. The positive correlation between the CO 2 loading of AAS (mol CO 2 /g AAS) and the CO 2 permeance of FTMs suggested that AAS with a higher CO 2 loading may improve the performance of FTMs. Our results also showed that increasing the steric hindrance of AAS could be a practical way to promote the bicarbonate reaction pathway and thus potentially increase the CO 2 loading (mol CO 2 /mol AAS). Moreover, 2-(1-piperazinyl)ethylamine (PZEA) was found to be a more effective multi-amine than piperazine (PZ) for synthesizing AASs due to the presence of more effective nitrogen sites per molecule. The superior CO 2 permeance of the PZEA-Sar membrane is also attributed to its more uniform membrane formation. As a result, the knowledge gained from this study will inform the rational design of more effective AAS carriers for CO 2 capture.

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

Theoretical estimates of flammability bounds for thin condensed fuel diffusion flames in microgravity using detailed models of chemistry and radiation

Recently, U-shape flammability maps have been constructed showing minimal oxygen vs. flame strain for opposed flame spread in micro-gravity by Olson and Ferkul. The U-shape defines the limiting flammability bounds from radiative extinction and flame blow-off. Here, the minimum of the U corresponds to the minimum possible oxidizer concentration where burning can occur, and is an important quantity of interest for fire safety. While high strain extinction bounds have been well analyzed, low strain radiative extinction has not. To estimate low strain extinction, in this study an analytical theory is developed based on thin flame theory coupled with a heat and mass transfer model for solid fuels. A reaction progress variable based on the Damköhler number is adapted in the theory to account for incomplete combustion at high strain rates and enable the capturing of the full flammability map. The analytical model is compared to a one dimensional numerical model w/ detailed chemical kinetics and coupled radiation heat transfer in planar and spherical geometries. The flammability maps are then qualitatively compared to experimental extinguishment data compiled by Olson and Ferkul for cylindrical rods of PMMA showing similar trends. The results show the newly developed analytics capture the radiative extinction bound compared to the numerical model and qualitatively agrees with microgravity data.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Energy conservation in real-time nuclear–electronic orbital Ehrenfest dynamics

Real-time nuclear–electronic orbital Ehrenfest (RT-NEO-Ehrenfest) dynamics methods provide a first-principles approach for describing nonadiabatic molecular processes with nuclear quantum effects. For an efficient description of proton transfer within RT-NEO-Ehrenfest dynamics, the basis function center associated with the quantum proton can be allowed to move classically. Here, this traveling proton basis (TPB) approach effectively captures proton quantum dynamics, although its energy conservation behavior is not yet fully satisfactory. Two recently proposed TPB approaches, in principle, conserve the extended energy, which includes both the system energy and the kinetic energy associated with the proton basis function center. Herein, a thermostatted TPB approach is proposed to improve the conservation of the system energy, excluding the kinetic energy associated with the proton basis function center. In this approach, the quantum proton dynamics are modulated by dynamically rescaling the proton momentum operator to maintain the system energy conservation. With the excited-state intramolecular proton transfer of o-hydroxybenzaldehyde as an example, this approach is shown to significantly improve the system energy conservation while preserving the accuracy of the quantum proton dynamics as achieved in the original TPB approach.

Ehrenfest dynamics↗
DOE OSTI2024

Fine Temperature Grid Continuous Energy Cross Section Generation for Monte Carlo Analysis of Xe-100 Design

The standard “A Compact ENDF (ACE)” data libraries used by Monte Carlo based reactor physics codes calculations are provided by Los Alamos National Laboratory (LANL) with a temperature interval mostly of 300 K (e.g. 300 K, 600 K, 900 K) for the cross sections and between 100 K and 200 K for the thermal scattering libraries (TSL). However, some codes such as MCNP lack capability to perform on-the-fly temperature interpolation during simulation both for neutron and TSL cross-sections. To evaluate the impact related to Doppler broadening and spectrum shift associated with TSL changes, this paper explores the potential of adopting a temperature grid finer than the ones contained in the standard data libraries. A 50 K temperature grid was employed to quantify the error in neutronics calculations due to temperature grid resolution. This was achieved by comparing the results of this study (50 K temperature interval) against the results obtained with standard data libraries (>100 K temperature interval). While the adopted grid primarily relies on the ENDF/B-VII.1 library, for neutron cross-sections, it utilizes ENDF/B-VIII.0 library for TSL. The analyses confirmed that the accuracy of neutronics calculations is satisfactory when using a 50 K temperature grid. Notably, adopting a 50 K temperature grid, as opposed to standard libraries or coarser temperature grids, could lead to a difference of no more than a few hundred pcm in dk for both fresh fuel and burnt fuel. The most sensitive reaction type to the temperature grid was as expected identified as the capture cross-section of U-238.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Challenges in quantifying unparameterized spatial uncertainties in deep geologic repositories for nuclear waste

Spatially heterogeneous uncertainties are prevalent in geophysical modeling applications, such as probabilistic post-closure performance assessment (PA) of deep geologic repositories for nuclear waste. Such uncertainties are often highly influential to model outputs, so it is desirable to identify the most important mechanisms by which they influence model predictions. However, these uncertainties are often unparameterized in the sense that there is no set of parameters that can be specified to yield a particular realization of the uncertainty. Additionally, the uncertainty is not intrinsically endowed with a parameterization that captures a realization’s mechanistic influence on model outputs. Therefore, in this work we present a novel methodology to develop and assess a set of proxy variables that aim to represent this influence. We show how they can be computed, downselected, and incorporated into the construction of statistical surrogate models mapping model inputs to outputs. We present our methodology in the context of a motivating application problem in deep geologic repository PA and discuss the challenges in capturing the effects of these spatial heterogeneities in uncertainty analyses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Nuclear Astrophysics through simulations of neutron star mergers using Monte‐Carlo neutrino radiation transport (DE-SC0020435 Final Technical Report)

Neutron star mergers are an important source of information for nuclear physics. Except for black holes, neutron stars are the densest macroscopic objects known to exist in the Universe. They provide us with a remarkable laboratory to study the poorly understood high-density states of matter, complementing the study of heavy nuclei performed by nuclear physics experiments on Earth. Collisions of neutron stars are of particular interest. They are among the most energetic events observable in the Universe, powering a broad range of signals across the electromagnetic spectrum as well as gravitational wave signals. These signals contain important information about the properties of extremely dense matter. Colliding neutron stars additionally eject large amounts of neutron-rich material into the surrounding interstellar medium -- material that then undergoes rapid neutron-capture (r-process) nucleosynthesis, the mechanism thought to be responsible for the production of about half of the heavy nuclei. In order to understand current and future observations of neutron star mergers, we need reliable models for the signals that they power. An important component in the construction of such models are numerical simulations of colliding neutron stars. These simulations are costly, running for multiple months on supercomputers, and require the inclusion of complex physics (general relativity, magnetohydrodynamics, neutrino physics, nuclear reactions). In this document, we describe the development of new methods for the treatment of neutrinos in merger simulations, as well as the first simulations capable of evolving the equations of neutrino radiation transport directly and their impact on our understanding of neutron star mergers and more broadly in nuclear astrophysics. We also discuss additional work performed in the study of nucleosynthesis and neutrino physics in neutron star mergers as part of Early Career Award DE-SC0020435.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Development of MCNP Training Modules for Safeguards Practitioners [Abstract]

The Monte-Carlo N-Particle (MCNP) software developed at LANL is the most widely used neutron transport code in the world. It is an essential tool for a variety of applications including detector development and design, nuclear fuel burnup simulation, criticality safety, and nondestructive assay system optimization. For this reason, it is indispensable within the safeguards and materials control & accountability (MC&A) communities. Multiple MCNP training courses have been created and taught over the last several decades by the MCNP development team at LANL, however there are no existing courses that cover specialized topics considered fundamental to NDA and safeguards models. To fill this gap, the MCNP team and Safeguards Science and Technology group at LANL have co-created a set of training modules customized to meet the specialized needs of the safeguards and MC&A communities. The basic modules cover concepts such as NDA system optimization, He-specific and other capture tallies, and tools for improved theoretical understanding. An advanced module was also created to cover topics including variance reduction for active interrogation simulations, use of the LANL MCNPTools post-processor, PTRAC (particle tracking) and list-mode data simulations, and fuel burnup simulations. The training modules teach to the latest and most state-of-the-art MCNP features and tools released by the development team at LANL and are intended to be taught jointly by the developers and safeguards experts. Ultimately, we hope that creation of these modules will serve to capture and convey the safeguards modeling and MCNP expertise at LANL, and that we will be able to share the modules more broadly with the MC&A and safeguards communities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Recognizing Unrecognized Sources of Uncertainty (USU) in Nuclear Data

Historically, time-of-flight (TOF) nuclear cross section measurements on different nuclides are assumed to be uncorrelated if they were recorded in different facilities with identical methods, identical facilities with different methods, and even identical facilities with identical methods. Ideally, measurements of different nuclides would truly be uncorrelated thus providing independent assessments of some cross section. In reality, correlations exist between measurements but are simply assumed to be unimportant. To eliminate these qualitative assumptions, in this paper we make a counter-intuitive suggestion to perform an intentionally correlated measurement of energy-differential fission and capture reactions for nuclides in a single criticality safety benchmark during a single experimental campaign. While this would introduce undesirable correlations, it would fully quantify correlations between datasets, rather than assume that the correlations do not exist.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Understanding asymmetries using integrated simulations of capsule implosions in low gas-fill hohlraums at the National Ignition Facility

Current capsule implosions at the National Ignition Facility (NIF) using high-density-carbon ablators and laser energies close to 2 MJ have shown neutron yields in excess of 50 kJ. Improving on this performance requires understanding of the different degradation mechanisms. For many NIF implosions, nuclear diagnostic signatures have inferred residual hot-spot velocities that correlate with fuel areal density variations consistent with a low-order mode-1 asymmetry. A current working hypothesis attributes these asymmetries to a combination of beam to beam variations in the laser delivery and possibly coupling to target features, such as the diagnostic holes needed for x-ray imaging. Recently, a new source has been identified, thickness variation in the ablator shell. To gain better understanding and eventually mitigate the causes of <ρR> asymmetries, 3D integrated simulations using the actual delivered laser powers are needed. To capture the effect of the diagnostic holes (DHs) using direct numerical simulation would require significantly large computational resources. Instead, our 3D simulations make use of a subgrid model developed using highly-resolved 2D simulations that include several details of the DH engineering complexity. Simulations of NIF shots using hohlraums without DHs, to isolate the effect of beam-to-beam variations, reproduce fairly well the observed nuclear diagnostic signatures. Similarly, reasonable agreement between data and simulations is also obtained in the presence of diagnostic holes. To account for the remaining discrepancies a sensitivity study of ablator thickness variation showed that 1% thickness asymmetries are comparable in effect to 1% peak drive mode-1 asymmetries. Furthermore, this study identified sensitivity to variations in the imbedded doped layer (needed to shield the DT ice from the high energy x-rays generated in the hohlraum) thickness even when the inner and outer surface of the ablator are perfectly spherical.

radiation hydrodynamics↗
DOE OSTI2022

Machine learning molecular dynamics simulations toward exploration of high-temperature properties of nuclear fuel materials: case study of thorium dioxide

Predicting materials properties of nuclear fuel compounds is a challenging task in materials science. Their thermodynamical behaviors around and above the operational temperature are essential for the design of nuclear reactors. However, they are not easy to measure, because the target temperature range is too high to perform various standard experiments safely and accurately. Moreover, theoretical methods such as first-principles calculations also suffer from the computational limitations in calculating thermodynamical properties due to their high calculation-costs and complicated electronic structures stemming from f-orbital occupations of valence electrons in actinide elements. Here, we demonstrate, for the first time, machine-learning molecular-dynamics to theoretically explore high-temperature thermodynamical properties of a nuclear fuel material, thorium dioxide. The target compound satisfies first-principles calculation accuracy because f-electron occupation coincidentally diminishes and the scheme meets sampling sufficiency because it works at the computational cost of classical molecular-dynamics levels. We prepare a set of training data using first-principles molecular dynamics with small number of atoms, which cannot directly evaluate thermodynamical properties but captures essential atomistic dynamics at the high temperature range. Then, we construct a machine-learning molecular-dynamics potential and carry out large-scale molecular-dynamics calculations. Consequently, we successfully access two kinds of thermodynamic phase transitions, namely the melting and the anomalous λ transition induced by large diffusions of oxygen atoms. Furthermore, we quantitatively reproduce various experimental data in the best agreement manner by selecting a density functional scheme known as SCAN. Our results suggest that the present scale-up simulation-scheme using machine-learning techniques opens up a new pathway on theoretical studies of not only nuclear fuel compounds, but also a variety of similar materials that contain both heavy and light elements, like thorium dioxide.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Inferring relative dose-dependent color center populations in proton irradiated thoria single crystals using optical spectroscopy

In this work, we have utilized photoluminescence spectroscopy and optical ellipsometry to characterize the dose-dependence of the photoluminescence emission intensity and changes in optical absorption of thoria single crystals subject to irradiation with energetic protons at room- and elevated-temperatures. The photoluminescence peaks and the optical absorption bands are attributed to creation of new electronic states emerging from defects resulting from displacement damage. These bands are most likely associated with electrons trapped at the oxygen vacancy sites similar to color centers formed in other irradiated oxides and halides. Our experimental observations are supported by a standard density functional theory calculation of the electronic structure in pristine and oxygen vacancy-bearing thoria crystals. The dose-dependence of the intensity of the photoluminescence peaks is used to parameterize a rate theory model that estimates the concentration of color centers in the irradiated crystals. This parameterization provides optimized migration barrier parameters for oxygen interstitials and vacancies that simultaneously capture the optical response of the crystals irradiated at room- and elevated-temperature. These optical spectroscopy techniques offer a promising pathway to characterize the population of color centers formed at the sites of oxygen anion vacancies, particularly in irradiated nuclear fuels, where atomic-level defects cannot be readily imaged using electron microscopy. When combined with other direct and indirect characterization tools, our approach can provide new insight into defect formation and accumulation in energy materials over single atomic to extended length scales.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Balance of Plant Modeling and Real-Time Hardware-in-the-Loop Integration with the Microreactor Automated Control System

The advent of novel microreactor technology has driven a focused effort to explore safety and efficiency improvements that can be achieved through the use of automated system control. Development of control strategies, especially for initial demonstration, requires an adequate surrogate environment to safely research failure modes and control integration with realistic hardware delay. However, efficiency gains from control strategies are improved when the scope of controller action is expanded to include system-level dynamics such as downstream heat extraction and mass flow. For this reason, a balance-of-plant (BOP) model of a representative microreactor system has been developed using the TRANsient Simulation Framework of Reconfigurable Models library in Modelica. This model captures a reactor and primary NaK coolant loop that represent corresponding system components of the Microreactor Applications Research Validation and EvaLuation (MARVEL) design as well as a secondary coolant loop and heat extraction representative of the Microreactor Agile Non-Nuclear Experimental Test Bed (MAGNET). This model configuration allows for hardware-in-the-loop (HIL) integration with microreactor automated control system (MACS) hardware in real time through a Python-based gRPC client. Real-time simulation of model performance with emulated hardware and communication delay suggests that under independent proportional-integral-derivative control of BOP model drum dynamics and downstream heat extraction, stable power load following is achievable. A slight delay in load following, filtering of high-frequency dynamics, and localized temperature fluctation suggest room for improvement through the development of higher-level control strategies. The simulated coupling of the MAGNET facility lays the groundwork for future digital twin analysis with a coupled MACS-MAGNET HIL demonstration.

McConnell, Jono [ORNL] (ORCID:0000000238984741)↗
DOE OSTI2024

Getting to 100%: Six Strategies for the Challenging Last 10%

This presentation summarizes the challenge of decarbonizing the last 10%" of the power system and discusses six strategies for addressing that challenge. This presentation was given at the IRA, BIL, and the Future of Energy: A Summit to Support State Implementation" workshop in Washington, D.C., in April 2024.

carbon capture↗
DOE OSTI2021

FLASSH 1.0: Full Law Analysis Scattering System Hub

Nuclear technologies, such as thermal reactors and critical systems, are driven by reaction rates which are directly dependent on thermal neutrons. The ability to calculate reaction rates is directly linked to the capability to predict and understand the cross sections. For atoms bound within a material structure, the available modes of energy exchange are captured in the Thermal Scattering Law (TSL, i.e. S(α,β)). The TSL is fundamentally a material property and can be defined explicitly to account for the excitation and deexcitation of the lattice energy states. This work describes the development of the Full Law Analysis Scattering System Hub (FLASSH) which calculates the TSL and cross sections. FLASSH is a modern code which has been designed to produce accurate TSL evaluations, remove historical approximations, and improve formulations while making advance physics accessible and simple to use.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗