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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Multiscale models and stochastic simulation methods for computing rare but key binding events in cell biology

The main difficulty in simulating diffusion processes at a molecular level in cell microdomains is due to the multiple scales involving nano- to micrometers. Few to many particles have to be simulated and simultaneously tracked while there are exploring a large portion of the space for binding small targets, such as buffers or active sites. Bridging the small and large spatial scales is achieved by rare events representing Brownian particles finding small targets and characterized by long-time distribution. These rare events are the bottleneck of numerical simulations. A naive stochastic simulation requires running many Brownian particles together, which is computationally greedy and inefficient. Solving the associated partial differential equations is also difficult due to the time dependent boundary conditions, narrow passages and mixed boundary conditions at small windows. We present here two reduced modeling approaches for a fast computation of diffusing fluxes in microdomains. The first approach is based on a Markov mass-action law equations coupled to a Markov chain. The second is a Gillespie's method based on the narrow escape theory for coarse-graining the geometry of the domain into Poissonian rates. The main application concerns diffusion in cellular biology, where we compute as an example the distribution of arrival times of calcium ions to small hidden targets to trigger vesicular release.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

First-Principles Simulation of Beam-Induced Processes Underlying Atomic Manipulation in Electron Microscopes

The development of experimental methods and apparatuses capable of promoting atomically precise material manipulations holds great promise for realizing the ultimate limit of feature miniaturization in materials and devices. The ability to modify materials atom by atom is anticipated to usher in new technologies in areas as diverse as separation science, medicine, and quantum information science. Historically, scanning probe-based techniques have been the most prominent approaches in this space. However, these methods are best suited for the manipulation of surface-exposed regions of materials, as the strong perturbations required for bond scission are delivered most effectively to atoms in the near-proximity to the scanning probe. In contrast, convergent electron beams with energies tuned slightly below the threshold for inducing irreversible knock-on damage have recently been employed (within scanning transmission electron microscopy) to promote atomic-scale bond rearrangements in various beam-stable solids. Currently, however, the efficiency and selectivity of beam-induced atomic manipulation processes with focused electron beams are such that long irradiation times are required to induce a desired atomic rearrangement. With a better understanding of the underlying physics dictating the outcome of a given irradiation event, methods can be devised to improve the efficiency of these techniques so that their promise can be fully realized through widespread adoption.To this end, this Account details our recent efforts to develop and apply tractable first-principles simulation approaches for studying the response of materials to electric beam-like external electric potentials applied in real space. We briefly review the concepts and capabilities in the area of atomically precise materials manipulation and review the early demonstrations of accomplishments in this area, focusing on studies using scanned convergent electron beam probes in particular. We expound upon the depth of the challenge and identify critical shortcomings of theoretical methods that have previously been employed in the simulation of beam-induced processes. We then describe the computational methods that we have generalized from the concepts and tools most commonly applied to the study of molecular photochemistry and how our adaptations of these methods can be employed to capture the relevant dynamical phenomena for beam-induced processes ranging from the initial electron scattering to the ensuing multistate reactions. Here, we contextualize these methods within the current state of the art in this area, which has historically focused primarily on the simulation of inelastic image formation in the electron microscope for the purpose of interpreting the results of quantitative electron microscopy experiments. We demonstrate that the spatial distribution of state-specific excitation rates due to the presence of an external (probe) electric charge is inhomogeneous, such that irradiation at particular locations in materials can favor specific electronic transitions (and disallow others). In addition to the potential for excited-state reaction pathways to be accessed through the initial inelastic scattering of the tightly focused electron beam from the targeted atoms, we also identify favorable conditions for the electronically nonadiabatic evolution of the highly vibrationally excited system to open complex multistate reaction pathways. Implications of the early results for understanding the mechanisms and potential routes to improved efficiency and selectivity in beam-induced reactions are discussed. We conclude with a summary of the current state of theory and modeling capabilities in this area and provide our perspective on future directions for theoretical and experimental developments that we view as crucial to advancing the use of convergent electron beams in mode-specific, atomically precise platforms for direct-write materials modifications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

DM1200 Tests with C-104/AY-101 HLW Simulants (Final Report)

This report documents melter and off-gas performance results obtained on the DM1200 HLW Pilot Melter during processing of simulated HLW C-104/AY-101 feed. The principal objectives of the DM1200 melter testing were to determine the achievable glass production rates for simulated HLW C-104/AY-101 feed; determine the effect of bubbling rate on production rate; characterize melter off-gas emissions; characterize the performance of the prototypical off-gas system components as well as their integrated performance; characterize the feed, glass product, and off-gas effluents; and to perform pre- and post test inspections of system components.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

The Influence of Environment on Post-Detonation Chemistry and Debris Formation (Abbreviated Final Report: 20-SI-006)

Predicting, responding to, or interpreting the chemical record preserved in debris derived from nuclear events can be challenging due to chemical fractionation. Chemical fractionation is where different species of the evolving radionuclide inventory segregate and/or are lost from the system over the timescales of debris formation. Both historic data and recent research suggest that the interaction and character of the local environment may exert controls on chemical fractionation by influencing the cooling and evolution of the associated fireball as well as the composition of the vapor term and resultant speciation. Prior to this work, an integrated platform permitting dynamic and concurrent consideration of physical and chemical evolution of early time post-detonation event environments did not exist. Our work merged historic data and experimental approaches to support development of a computational framework able to simulate fundamental processes (e.g., entrainment of local environment, oxidation chemistry, and cooling time scales) that may perturb the radionuclide inventory captured in post-detonation debris. Work with historic debris confirmed that entrained environmental material affect debris composition, structure, and radionuclide incorporation. Complementary work utilizing a readily controllable and tunable benchtop setup (a plasma flow reactor) simulated the late cooling of a nuclear fireball (e.g., T < 6000 K) and bounded the sensitivity of actinide speciation and particle size distribution to variations in oxygen concentration and cooling rates. Concurrent laser ablation and laser heating experiments were used to investigate the chemistry and physics of processes occurring in vaporized and/or rapidly heated actinides and other elements in the presence of oxygen. A more computationally efficient microphysical model was developed for predicting and evolving size distributions of particles forming from mixed vapor terms and simulating particle formation processes under a variety of extreme conditions. Continued study of historic nuclear event film confirmed that shockwave data and physics codes agree to within the uncertainty of the data. Good agreement was achieved for thermal emission from an airburst, however the paucity of low-temperature molecular opacity data for mixtures of air, bomb debris, entrained dirt, and water vapor complicate agreement for more elaborate scenarios. A multiphysics code (ALE3D) was modified to bring the necessary physics and chemistry, including these new data and insights, onto a single platform. Code development included improved initialization of large physical systems, modernization of chemistry capabilities, and modifications to enable inclusion of particle transport.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

The Atacama Cosmology Telescope: DR6 power spectrum foreground model and validation

We discuss the model of astrophysical emission at millimeter wavelengths used to characterize foregrounds in the multi-frequency power spectra of the Atacama Cosmology Telescope (ACT) Data Release 6 (DR6), expanding on Louis et al. (2025) (2503.14452). We detail several tests to validate the capability of the DR6 parametric foreground model to describe current observations and complex simulations, and show that cosmological parameter constraints are robust against model extensions and variations. We demonstrate consistency of the model with pre-DR6 ACT data and observations from Planck and the South Pole Telescope. We evaluate the implications of using different foreground templates and extending the model with new components and/or free parameters. In all scenarios, the DR6 ΛCDM and ΛCDM+N eff cosmological parameters shift by less than 0.5σ relative to the baseline constraints. Some foreground parameters shift more; we estimate their systematic uncertainties associated with modeling choices. From our constraint on the kinematic Sunyaev-Zel'dovich power, we obtain a conservative limit on the duration of reionization of Δz rei < 4.4, assuming a reionization midpoint consistent with optical depth measurements and a minimal low-redshift contribution, with varying assumptions for this component leading to tighter limits. Finally, we analyze realistic non-Gaussian, correlated microwave sky simulations containing Galactic and extragalactic foreground fields, built independently of the DR6 parametric foreground model. Processing these simulations through the DR6 power spectrum and likelihood pipeline, we recover the input cosmological parameters of the underlying cosmic microwave background field, a new demonstration for small-scale CMB analysis. These tests validate the robustness of the ACT DR6 foreground model and cosmological parameter constraints.

CMBR experiments↗
DOE OSTI2019

Irradiation resistance of nanostructured interfaces in Zr–Nb metallic multilayers

We report that irradiation resistance of metallic nanostructured multilayers is determined by the interactions between defects and phase boundaries. However, the dose-dependent interfacial morphology evolution can greatly change the nature of the defect–boundary interaction mechanisms over time. In the present study, we used atomistic models combined with a novel technique based on the accumulation of Frenkel pairs to simulate irradiation processes. We examined dose effects on defect evolutions near zirconium–niobium multilayer phase boundaries. Our simulations enabled us to categorize defect evolution mechanisms in bulk phases into progressing stages of dislocation accumulation, saturation, and coalescence. In the metallic multilayers, we observed a phase boundary absorption mechanism early on during irradiation, while at higher damage levels, the increased irradiation intermixing triggered a phase transformation in the Zr–Nb mixture. Lastly, this physical phenomenon resulted in the emission of a large quantity of small immobile dislocation loops from the phase boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2016

KIVA-hpFE. Predictive turbulent reactive and multiphase flow in engines - An Overview

Research and development of KIVA-hpFE for turbulent reactive and multiphase flow particularly as related to engine modeling program has relevance to National energy security and climate change. Climate change is a source problem, and energy national security is consumption of petroleum products problem. Accurately predicting engine processes leads to, lower greenhouse gas (GHG) emission, where engines in the transportation sector currently account for 26% of the U.S. GHG emissions. Less dependence on petroleum products leads to greater energy security. By Environmental Protection Agency standards, some vehicles are now reaching 42 to the 50 mpg mark. These are conventional gasoline engines. Continued investment and research into new technical innovations, the potential exists to save more than 4 million barrels of oil per day or approximately $200 to $400 million per day. This would be a significant decrease in emission and use of petroleum and a very large economic stimulus too! It is estimated with further advancements in combustion, the current emissions can be reduced up to 40%. Enabling better understanding of fuel injection and fuel-air mixing, thermodynamic combustion losses, and combustion/emission formation processes enhances our ability to help solve both problems. To provide adequate capability for accurately simulating these processes, minimize time and labor for development of engine technology, are the goals of our KIVA development program.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2017

KIVA-hpFE: Predictive turublent reactive and multiphase flow in engines : Science Supporting Mission of the Laboratory

Research and development of KIVA-hpFE for turbulent reactive and multiphase flow particularly as related to engine modeling program has relevance to National energy security and climate change. Climate change is a source problem, and energy national security is consumption of petroleum products problem. Accurately predicting engine processes leads to, lower greenhouse gas (GHG) emission, where engines in the transportation sector currently account for 26% of the U.S. GHG emissions. Less dependence on petroleum products leads to greater energy security. By Environmental Protection Agency standards, some vehicles are now reaching 42 to the 50 mpg mark. These are conventional gasoline engines. Continued investment and research into new technical innovations, the potential exists to save more than 4 million barrels of oil per day or approximately $200 to $400 million per day. This would be a significant decrease in emission and use of petroleum and a very large economic stimulus too! It is estimated with further advancements in combustion, the current emissions can be reduced up to 40%. Enabling better understanding of fuel injection and fuel-air mixing, thermodynamic combustion losses, and combustion/emission formation processes enhances our ability to help solve both problems. To provide adequate capability for accurately simulating these processes, minimize time and labor for development of engine technology, are the goals of our KIVA development program.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Overview of Geant4 Physics

Geant4 is a powerful toolkit for simulating particle interactions across a wide energy range (0 to ~TeV). It offers comprehensive physics processes for various particle types, allowing users to define custom processes using the G4VProcess interface. Major categories include electromagnetic, hadronic, decay, parameterized processes, and transportation. A critical feature is the PhysicsList, which specifies particles and processes for simulations. Users can choose between G4VUserPhysicsList for simpler environments or G4VModularPhysicsList for more complex scenarios, leveraging pre-defined or custom G4VPhysicsConstructors. Additionally, Geant4 provides reference physics lists and the G4PhysicsListFactory for well-established applications, facilitating simulation development in diverse domains.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Chain Information Table Format (Version 1.1)

Materials present in a radiation environment typically undergo transmutation. The process whereby the material is transmuted is known by many terms including production-depletion, radiochemistry, activation and burn-up. In nature, this process is not limited and may encompass the entire table of isotopes. In the finite world of computer simulation, this process is bounded by the limitations of the data whereby isotopes are transmuted and the limitations of the physics, i.e. particle transport, used by the simulation.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Systematic Method and Tool for Sustainable Process Synthesis, Designanalysis and Innovation

Computer-aided tools have been successfully developed and used in different segments of the entire process development cycle. For example, there are established tools for chemical process design, simulation, heat exchanger network synthesis and many more. However, one needs an integrated platform to perform process synthesis, design and analysis of chemical processes in a systematic manner. Also, in order to obtain a truly innovative and sustainable solution, it is necessary to search the entire feasible search space of alternatives and select the best process alternative, which is not very easy and will be time consuming. Therefore, it is beneficial to utilize computer-aided methods and tools to enumerate, analyze and determine within the design space, the more sustainable processes. This work highlights the development of a computer aided methodology and corresponding integrated platform for fast, reliable and consistent generation of process flowsheets. As a result, this paper gives an overview of the key concepts and the method is presented along with details of the developed computer-aided tool.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Quantitative Encapsulation and Homogeneity Assessment of Sol–Gel Based Nuclear Explosive Debris Simulants

Nuclear explosive debris simulants are an important material in training and validating aspects of post-detonation nuclear forensic processes. Realistic simulants should replicate several aspects of nuclear explosive debris such as the size, shape, color, density, and chemical and radiological properties. Silica particles produced via sol-gel synthesis have recently been found to successfully reproduce many of these parameters including the controllable incorporation of radionuclide content. However, to be useful as a benchmarking material for validation and verification of laboratory methodologies, radionuclide content from batch-to-batch must be reproducible. Here, in this work, we explore the variance in radionuclide distribution incorporated into sol-gel benchmarking materials with respect to sample subdivision. Results will help inform the sample sizes required to minimize variance between samples.

36 - MATERIALS SCIENCE↗
DOE OSTI2021

AbacusSummit Halo Light Cone Catalogs

This is a set of halo light cone catalogs from the AbacusSummit suite of cosmological N-body simulations (abacussummit.readthedocs.io/). They are a value-added data product provided by post-processing the simulation output. The main application of the halo light cone catalogs is the construction of realistic mock galaxy catalogues and weak lensing maps on the sky. The algorithm (described in Hadzhiyska et al. 2021) associates CompaSO halos from 29 redshift epochs spanning z = 0.1-2.5 with their particles at the time of light-cone crossing. It then records the halo and particle information into an easily accessible product, which can be read with the CompaSO reader. The 25 base resolution boxes at fiducial cosmology have a halo light cone catalog covering an octant of the sky to z approx 0.8 and about 2000 deg2 extending to z approx 2.4. The huge boxes provide light cone information of the full sky until z approx 2.18 and extend further towards the corners of the box (available until z = 2.25). Galaxy mock catalogs on the sky can be generated easily though the AbacusHOD script providing an extended HOD framework (see Yuan et al. 2021, for details), which has been modified to work with the halo light cone catalogs. The available tracers are luminous red galaxies (LRGs), emission-line galaxies (ELGs), and quasi-stellar objects (QSOs).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Multi-Cycle Cesium Ion Exchange Testing Using Spherical Resorcinol-Formaldehyde Resin with Diluted Hanford Tank Waste 241-AP-105

Washington River Protection Solutions requested that at least 4 L of Hanford tank waste collected from tank 241-AP-105 and diluted to approximately 5.6 M Na (AP-105DF) be prepared for use in vitrification studies. Cesium removal was required to meet this objective and the waste pretreatment platform, established at Pacific Northwest National Laboratory, was used to create the vitrification feed. The Test Platform mimicked the Low-Activity Waste Pretreatment System (LAWPS) facility planned to pretreat Hanford tank waste supernate by removing solids in a cross flow filter apparatus and processing the supernate through ion exchange columns to remove cesium. At the time of testing, the ion exchange media was targeted to be spherical resorcinol-formaldehyde (SRF) resin. The SRF resin has been tested with a wide array of simulants and process scales, but column performance testing with actual tank waste had been somewhat limited to two Hanford tank wastes (AP-101 and AN-102) in up to two process cycles. This report describes testing conducted in a total of six load elute cycles with the AP-105DF tank waste. The column system was first tested with simulant and was previously described; this report describes the six process cycle results with the AP-105DF tank waste.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Automatic Imagery Data Analysis for Proactive Computer-Based Workflow Management during Nuclear Power Plant Outages

This report is being submitted for the task “Final Report” of DOE NEUP Project 15-8121 “Automatic Imagery Data Analysis for Proactive Computer-Based Workflow Management during Nuclear Power Plant Outages.” Typical nuclear power plant (NPP) outages always involve thousands of maintenance and refueling activities and a large number of workers in limited workspaces, while having tight schedules and zero-tolerance for accidents. During an outage, thousands of workers will be working in various workspaces across the NPP. High outage costs and expensive delays (approximately 1.5 million dollars of loss per day of delay) in NPP maintenance demand tight outage schedules. In packed workspaces, an automatic system that monitors human behaviors in real-time and provides insights about current and pending schedule deviations from the plan is critical for ensuring: 1) effective collaboration among workers and worker teams from different trades; 2) less waste of time and resources due to the lack of situational awareness; and 3) proactive outage project control. The overall goal of this project is to test the hypothesis that real-time imagery-based object tracking and spatial analysis, as well as human behavior modeling of outage participants, will significantly improve the efficiency of outage control while lowering the rates of accidents and incidents. Three objectives of this project are: 1) Establish real-time object tracking and spatiotemporal analysis methods that automatically assess the productivity of field activities and detect anomalous spatiotemporal relationships among activities that cause inefficiencies and risks; 2) Establish realtime human tracking and human factor modeling methods for automatically diagnosing unexpected actions of and interactions between outage participants, those which cause inefficient collaborations between Advanced Outage Control Center (AOCC), satellite outage centers, NPP workers, and maintenance service providers; and 3) Test the proposed automated object tracking, human behavior modeling, and spatiotemporal analysis methods in outage control case studies in order to characterize the effectiveness of automated imagery-data-driven methods in proactively improving the efficiency and safety of workflows in outage coordination and risk management. Recent studies of detailed human behavior monitoring on construction sites have examined the potential of applying advanced computer vision algorithms in detecting and tracking anomalous workers (i.e., workers who do not wear hard hats or safety vests) for ensuring job site safety. Some studies of human factor studies revealed the importance of modeling detailed interactions between individuals within and across teams in better understanding the impact of human in proactive project control. Other studies in the construction domain have developed computational simulation frameworks that formalize detailed spatiotemporal interactions between tasks in order to simulate the impacts of individual tasks on the performance of workflows. While integrated analyses that combine human factor assessment, as well as image processing and simulation, are in demand for effective decision-making, limited studies have examined the potential of such integrated analyses in NPP outage control. This research project has examined an automatic outage monitoring and control system that integrates human factor analysis, computer vision techniques, and simulation methods in order to enable engineers to better understand the interactions between humans, resources, and workflows during outage processes. The project aims at providing NPP maintenance agencies insights into more efficient use of limited resources in extending the life of a nuclear plant, as well as reducing waste while ensuring sufficient generation of electricity. This study is significant for the safety of nuclear plants, sustainable electricity generation for livable communities, and cost savings for maintaining electricity infrastructures in the United States.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Simulation of Gas Production from Multilayered Hydrate-Bearing Media with Fully Coupled Flow, Thermal, Chemical and Geomechanical Processes Using TOUGH+Millstone. Part 3: Production Simulation Results

The TOUGH+Millstone simulator has been developed for the analysis of coupled flow, thermal and geomechanical processes associated with the formation and/or dissociation of CH 4 - /sub>-hydrates in geological media. It is composed of two constituent codes: (a) a significantly enhanced version of the TOUGH+Hydrate simulator, v2.0, that accounts for all known flow, physical, thermodynamic and chemical processes associated with the evolution of hydrate-bearing systems and includes the most recent physical properties relationships, coupled seamlessly with (b) Millstone v1.0, a new code that addresses the conceptual, computational and mathematical shortcomings of earlier codes used to describe the geomechanical response of these systems. The capabilities of the TOUGH+Millstone code are demonstrated in the simulation and analysis of the system flow, thermal, and geomechanical behavior during gas production from a realistic complex offshore hydrate deposit. In the third paper of this series, we apply the simulators described in parts 1 and 2 to a problem of gas production from a complex, multilayered system of hydrate-bearing sediments in an oceanic environment. We perform flow simulations of constant-pressure production via a vertical well and compare those results to a coupled flow-geomechanical simulation of the same process. Finally, the results demonstrate the importance of fully coupled geomechanics when modeling the evolution of reservoir properties during production.

58 GEOSCIENCES↗
DOE OSTI2019

Metabolic tradeoffs and heterogeneity in microbial responses to temperature determine the fate of litter carbon in simulations of a warmer world

Abstract. Climate change has the potential to destabilize the Earth's massive terrestrial carbon (C) stocks, but the degree to which models project this destabilization to occur depends on the kinds and complexities of microbial processes they simulate. Of particular note is carbon use efficiency (CUE), which determines the fraction of C processed by microbes that is anabolized into microbial biomass rather than lost to the atmosphere and soil as carbon dioxide and extracellular products. The temperature sensitivity of CUE is often modeled as an intrinsically fixed (homogeneous) property of the community, which contrasts with empirical data and has unknown impacts on projected changes to the soil C cycle under global warming. We used the Decomposition Model of Enzymatic Traits (DEMENT) – which simulates taxon-level litter decomposition dynamics – to explore the effects of introducing organism-level heterogeneity into the CUE response to temperature for decomposition of leaf litter under 5 ∘C of warming. We found that allowing the CUE temperature response to differ between taxa facilitated increased loss of litter C, unless fungal taxa were specifically restricted to decreasing CUE with temperature. Litter C loss was exacerbated by variable and elevated CUE at higher temperature, which effectively lowered costs for extracellular enzyme production. Together these results implicate a role for diversity of taxon-level CUE responses in driving the fate of litter C in a warmer world within DEMENT, which should be explored within the framework of additional model structures and validated with empirical studies.

54 ENVIRONMENTAL SCIENCES↗