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DOE OSTI2020

Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches

We address the calculation of microcanonical reaction rates for processes involving significant nuclear quantum effects using ring-polymer molecular dynamics (RPMD), both with and without electronically non-adiabatic transitions. After illustrating the shortcomings of the naive free-particle direct-shooting method, in which the temperature of the internal ring-polymer modes is set to the translational energy scale, we investigate alternative strategies based on the expression for the microcanonical rate in terms of the inverse Laplace transform of the thermal reaction rate. It is shown that simple application of the stationary-phase approximation (SPA) dramatically improves the performance of the microcanonical rates using RPMD, particularly in the low-energy region where tunneling dominates. Using the SPA as a Bayesian prior, numerically exact RPMD microcanonical rates are then obtained using maximum entropy inversion of the thermal reaction rates for both electronically adiabatic and non-adiabatic model systems. Finally, the direct-shooting method is revisited using the SPA-determined temperature for the internal ring-polymer modes, leading to a simple, direct-simulation method with improved accuracy in the tunneling regime. This work suggests a general strategy for the extraction of microcanonical dynamical quantities from RPMD (or other approximate thermal) simulations.

Tao, Xuecheng↗

NASA NTRS2004

An Infrared Telescope for Planet Detection and General Astrophysics

NASA plans to launch a Terrestrial Planet Finder (TPF) mission in 2014 to detect and characterize Earth-like planets around nearby stars, perform comparative planetology studies, and obtain general astrophysics observations. During our recently completed a TPF Mission Architecture study for NASA/JPL we developed the conceptual design for a 28-meter telescope with an IR Coronagraph that meets these mission objectives. This telescope and the technology it embodies are directly applicable to future Far-IR and Submillimeter space missions. The detection of a 30th magnitude planet located within 50 milli-arc-seconds of a 5th (Visual) magnitude star is an exceptionally challenging objective. Observations in the thermal infrared (7-17 microns) are somewhat easier since the planet is "only" 15(sup m) fainter than the star at these wavelengths, but many severe challenges must still be overcome. These challenges include: 1. Designing a coronagraph for star:planet separations less than or equal to lambda/D. 2. Developing the deployment scheme for a 28m space telescope that can fit in an existing launch vehicle payload fairing. 3. Generating configuration layouts for the IR telescope, coronagraph, spacecraft bus, sunshade, solar array, and high-gain antenna. 4. Providing: Structural stability to within 10 microns to support the optics. Thermal control to achieve the necessary structural stability, as well as providing a stable (approx. 30K) thermal environment for the optics. Dynamics isolation from potential jitter sources. 5. Minimizing launch mass to provide the maximum payload for the science mission Interfacing to an EELV Heavy launch vehicle, including acoustic and stress loads for the launch environment. 6. Identifying the key technologies (which can be developed by 2009) that will enable TPF mission to be performed. 7. Generating a manufacturing plan that will permit TPF to be developed at a reasonable cost and schedule. Many of these design challenges result in inherently conflicting requirements on the design of TPF. Drawing on our experience with large space telescopes such as the Chandra X-ray Observatory and the Next Generation Space Telescope, we have created a conceptual design for TPF that successfully meets these challenging requirements. This paper describes our solution to these challenges.

Lillie, C. F.↗

DOE OSTI2020

High-Temperature Heat Transfer Fluid Circulator for Concentrating Solar Power Systems

A high temperature Heat Transfer Fluid circulator compressor with wide turn down ratio aerodynamic performance was designed, fabricated and tested for application with high pressure super Critical CO2 fluid capable of temperatures and pressures to >750°C and 25 MPa respectively. The modular system decoupled the drive motor system from an independent compressor shaft to provide thermal isolation between the high temperature compressor shaft and the lower temperature capable motor elements. While the thermal management approach appears to be viable there are potential losses in the secondary cooling flows that need to be taken into account and fine-tuned during operation in order to achieve desired overall system efficiencies. The system was also shown to be viable and dynamically stable throughout the entire operating speed range, thereby validating the overall system configuration and structural design approach used. Finally, while it was not possible to achieve specific PTC-10 test points, the compressor performance tests provide sufficient data to indicate that the compressor has the ability to achieve the required performance in practice. The two key factors affecting compressor design and cost are the maximum expected temperature and pressure. The maximum allowable temperatures for current state-of-the-art (SOA) motor driven compressor technology is limited to of approximately 150-200°C, but inlet temperatures >750 °C may be encountered. While the optimal efficiency of compression is in the transcritical region, some concepts require inlet pressures to 225 bar.

14 SOLAR ENERGY↗

DOE OSTI2021

High-Temperature Heat Transfer Fluid Circulator for Concentrating Solar Power Systems How Mohawk and Velo3Dare Printing the Future of Energy

14 SOLAR ENERGY↗

DOE OSTI2020

Gas Transport in the Insensitive High Explosive PBX 9502

Small-scale laboratory experiments were performed to analyze gas transport mechanics in PBX 9502, an insensitive high explosive (IHE) composition. Two independent investigations are reported here. First, gas permeametry and dynamic pycnometry techniques were used to measure the molecular flow (Knudsen) coefficient and the internally interconnected void fraction of pristine and thermally damaged samples in two uniaxial pressing orientations. The permeability of PBX 9502 was found to be unmeasurably low (of the same order of magnitude as PTFE) with gas transport being diffusion-dominated. Secondly, a pressure vessel experiment was developed to measure quasi-static and dynamic gas generation as the explosive was heated to self-ignition (cookoff). The gas generation results and the permeability/diffusivity findings provide evidence that PBX 9502 remains impermeable until seconds prior to self-ignition. At ignition, internal void-pressure drives macro-scale cracking and the sample becomes uniformly incorporated in the following deconsolidating deflagration. These results are discussed within the context of previous observations of pressure-dependent cookoff behavior of PBX 9502 and provide a more complete description of thermal damage evolution in this explosive composition.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2025

Acceleration of the particle-in-cell code Osiris with graphics processing units

Fully relativistic particle-in-cell (PIC) simulations are crucial for advancing our knowledge of plasma physics. Modern supercomputers based on graphics processing units (GPUs) offer the potential to perform PIC simulations of unprecedented scale, but require robust and feature-rich codes that can fully leverage their computational resources. In this work, this demand is addressed by adding GPU acceleration to the PIC code Osiris. An overview of the algorithm, which features a CUDA extension to the underlying Fortran architecture, is given. Detailed performance benchmarks for thermal plasmas are presented, which demonstrate excellent weak scaling on NERSC's Perlmutter supercomputer and high levels of absolute performance. The robustness of the code to model a variety of physical systems is demonstrated via simulations of Weibel filamentation and laser-wakefield acceleration run with dynamic load balancing. Finally, measurements and analysis of energy consumption are provided that indicate that the GPU algorithm is up to ~14 times faster and ~7 times more energy efficient than the optimized CPU algorithm on a node-to-node basis. The described development addresses the PIC simulation community's computational demands both by contributing a robust and performant GPU-accelerated PIC code and by providing insight into efficient use of GPU hardware.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1973

Development of a method for fabricating metallic matrix composite shapes by a continuous mechanical process

The continuing efforts in upscaling to produce larger diameter Al/B tubes are described. While the basic methodology remains unchanged, the larger volume of acrylic binder material and its removal by dissolution in toluene had to be performed by dynamic scrubbing. Similarly, the boron and MCF continuous length requirements increased when a 6 foot long by 7 inches wide mat was needed. These modifications and associated problems are described fully with schematics. Also included are seven experiments conducted to prepare larger tubes. The thermal profile, drawing speeds, and furnace positions in the draw bench bay are presented along with metallographic evidence of composite cross sections.

Divecha, A. P.↗

NASA NTRS1988

Effects of eddy viscosity and thermal conduction and Coriolis force in the dynamics of gravity wave driven fluctuations in the OH nightglow

The chemical-dynamical model of Walterscheid et al. (1987), which describes wave-driven fluctuations in OH nightglow, was modified to include the effects of both eddy thermal conduction and viscosity, as well as the Coriolis force (with the shallow atmosphere approximation). Using the new model, calculations were performed for the same nominal case as used by Walterscheid et al. but with only wave periods considered. For this case, the Coriolis force was found to be unimportant at any wave period. For wave periods greater than 2 or 3 hours, the inclusion of thermal conduction alone greatly modified the results (in terms of a complex ratio 'eta' which expresses the relationship between the intensity oscillation about the time-averaged intensity and the temperature oscillation about the time-averaged temperature); this effect was reduced with the further inclusion of the eddy viscosity.

Hickey, M. P.↗

NASA NTRS1993

Computer program for analysis of high speed, single row, angular contact, spherical roller bearing, SASHBEAN. Volume 1: User's guide

The computer program SASHBEAN (Sikorsky Aircraft Spherical Roller High Speed Bearing Analysis) analyzes and predicts the operating characteristics of a Single Row, Angular Contact, Spherical Roller Bearing (SRACSRB). The program runs on an IBM or IBM compatible personal computer, and for a given set of input data analyzes the bearing design for it's ring deflections (axial and radial), roller deflections, contact areas and stresses, induced axial thrust, rolling element and cage rotation speeds, lubrication parameters, fatigue lives, and amount of heat generated in the bearing. The dynamic loading of rollers due to centrifugal forces and gyroscopic moments, which becomes quite significant at high speeds, is fully considered in this analysis. For a known application and it's parameters, the program is also capable of performing steady-state and time-transient thermal analyses of the bearing system. The steady-state analysis capability allows the user to estimate the expected steady-state temperature map in and around the bearing under normal operating conditions. On the other hand, the transient analysis feature provides the user a means to simulate the 'lost lubricant' condition and predict a time-temperature history of various critical points in the system. The bearing's 'time-to-failure' estimate may also be made from this (transient) analysis by considering the bearing as failed when a certain temperature limit is reached in the bearing components. The program is fully interactive and allows the user to get started and access most of its features with a minimal of training. For the most part, the program is menu driven, and adequate help messages were provided to guide a new user through various menu options and data input screens. All input data, both for mechanical and thermal analyses, are read through graphical input screens, thereby eliminating any need of a separate text editor/word processor to edit/create data files. Provision is also available to select and view the contents of output files on the monitor screen if no paper printouts are required. A separate volume (Volume-2) of this documentation describes, in detail, the underlying mathematical formulations, assumptions, and solution algorithms of this program.

Aggarwal, Arun K.↗

DOE OSTI2025

Advancing stream temperature prediction with a generalizable large-sample framework across CONUS river reaches

Accurately predicting stream temperature in ungauged basins remains a critical challenge for water resource management, thermoelectric power plant cooling, and ecosystem conservation. Large-sample machine learning models trained on hundreds of well-monitored river basins have shown remarkable performance; however, such models have yet to be developed solely using forcing data that can be readily extracted to simulate stream temperatures anywhere in the contiguous United States (CONUS). In this study, we present a scalable, large-sample deep learning framework using Long Short-Term Memory (LSTM) networks to simulate daily stream temperatures in ungauged basins across the CONUS. The framework leverages both modeled reanalysis of meteorological and streamflow inputs as well as static attributes available for all 2.7 million CONUS river reaches in the National Hydrography Dataset Plus (NHDPlusV2). By generating dynamical inputs from predefined thermally relevant upstream contributing areas, rather than the entire upstream basin, the model also offers improvements in very large basins where full-basin averaging can dilute the most important influences on stream temperature. Evaluated across 300 basins, the model achieves a median Mean Absolute Error (MAE) of 1.1 °C and a Nash-Sutcliffe Efficiency (NSE) of 0.95 on temporally and spatially distinct test folds—comparable to models trained exclusively using meteorological and streamflow observational data. The flexible, high-performing framework generalizes to any unmonitored river reach without significant regulation or unnatural thermal input immediately upstream, substantially expanding predictive capabilities in data-scarce regions.

Hydrology↗

NASA NTRS1993

Determination of cosmic bodies size-velocity distribution by observation of current impacts on Mars

Collisions of cosmic bodies with terrestrial planets involve many physical processes such as deceleration and ablation during their flight through an atmosphere, the impact at a surface accompanied by cratering, melting and evaporation of surface material, generation of shock waves, etc. If body velocity is high enough then a thermal radiation is very important. All these processes on Mars proceed differently than on the other planets because of the low density of its atmosphere. In particular, this leads to the fact that smaller bodies of sizes of the order of 0.1-10 m strike the planet surface without being decelerated and perform some effects which may be detected by equipment placed on a board of artificial satellites, by a network of stations at the surface of Mars and even from the Earth. These observations can be used to determine size-velocity distribution of such bodies in the Solar System. Numerical simulation of the impacts at the surface of Mars have been carried out using two-dimensional gas dynamic code with detailed consideration of the thermal radiative transfer. This work is an extension of our previous paper. We have expanded a range of projectile sizes up to r sub 0 = 100 m. For such a large-scale body, the initial stage of the impact, involving crate ring and ejection of surface material, is very important. Thus, these effects have been taken into account.

Nemchinov, I. V.↗

NASA NTRS2011

Unmanned Ground Vehicle Perception Using Thermal Infrared Cameras

The ability to perform off-road autonomous navigation at any time of day or night is a requirement for some unmanned ground vehicle (UGV) programs. Because there are times when it is desirable for military UGVs to operate without emitting strong, detectable electromagnetic signals, a passive only terrain perception mode of operation is also often a requirement. Thermal infrared (TIR) cameras can be used to provide day and night passive terrain perception. TIR cameras have a detector sensitive to either mid-wave infrared (MWIR) radiation (3-5?m) or long-wave infrared (LWIR) radiation (8-12?m). With the recent emergence of high-quality uncooled LWIR cameras, TIR cameras have become viable passive perception options for some UGV programs. The Jet Propulsion Laboratory (JPL) has used a stereo pair of TIR cameras under several UGV programs to perform stereo ranging, terrain mapping, tree-trunk detection, pedestrian detection, negative obstacle detection, and water detection based on object reflections. In addition, we have evaluated stereo range data at a variety of UGV speeds, evaluated dual-band TIR classification of soil, vegetation, and rock terrain types, analyzed 24 hour water and 12 hour mud TIR imagery, and analyzed TIR imagery for hazard detection through smoke. Since TIR cameras do not currently provide the resolution available from megapixel color cameras, a UGV's daytime safe speed is often reduced when using TIR instead of color cameras. In this paper, we summarize the UGV terrain perception work JPL has performed with TIR cameras over the last decade and describe a calibration target developed by General Dynamics Robotic Systems (GDRS) for TIR cameras and other sensors.

terrain classification↗

NASA NTRS1995

Turbulence measurements in hypersonic boundary layers using constant-temperature anemometry and Reynolds stress measurements in hypersonic boundary layers

The primary objective in the two research investigations performed under NASA Langley sponsorship (Turbulence measurements in hypersonic boundary layers using constant temperature anemometry and Reynolds stress measurements in hypersonic boundary layers) has been to increase the understanding of the physics of hypersonic turbulent boundary layers. The study began with an extension of constant-temperature thermal anemometry techniques to a Mach 11 helium flow, including careful examinations of hot-wire construction techniques, system response, and system calibration. This was followed by the application of these techniques to the exploration of a Mach 11 helium turbulent boundary layer (To approximately 290 K). The data that was acquired over the course of more than two years consists of instantaneous streamwise mass flux measurements at a frequency response of about 500 kHz. The data are of exceptional quality in both the time and frequency domain and possess a high degree of repeatability. The data analysis that has been performed to date has added significantly to the body of knowledge on hypersonic turbulence, and the data reduction is continuing. An attempt was then made to extend these thermal anemometry techniques to higher enthalpy flows, starting with a Mach 6 air flow with a stagnation temperature just above that needed to prevent liquefaction (To approximately 475 F). Conventional hot-wire anemometry proved to be inadequate for the selected high-temperature, high dynamic pressure flow, with frequent wire breakage and poor system frequency response. The use of hot-film anemometry has since been investigated for these higher-enthalpy, severe environment flows. The difficulty with using hot-film probes for dynamic (turbulence) measurements is associated with construction limitations and conduction of heat into the film substrate. Work continues under a NASA GSRP grant on the development of a hot film probe that overcomes these shortcomings for hypersonic flows. Each of the research tasks performed during the NASA Langley research grants is discussed separately below.

Spina, Eric F.↗

DOE OSTI2025

Effect of Thermal Oxidation on the Structure, Surface Texturing, and Microstructure Evolution in Nanocrystalline Ga-O-N Films

An extensive examination of the nanoscale, crystallographic growth dynamics of the system, which is impacted by the thermal energy given to the GaN, is carried out to derive a deeper understanding of the growth kinetics, morphology and microstructure evolution, chemical bonding, and optical properties of Ga-O-N films. Thermal annealing of GaN films is performed in the temperature range of 900–1200 °C. Crystal structure, phase formation, chemical composition, surface morphology, and microstructure evolution of Ga-O-N films are investigated as a function of temperature. Increasing temperature induces surface oxidation, which results in the formation of stable β-Ga2O3 phase in the GaN matrix, where the overall film composition evolves from nitride (GaN) to oxynitride (Ga-O-N). While GaN surfaces are smooth, planar, and featureless, oxidation induced granular-to-rod shaped morphology evolution is seen with increasing temperature to 1200 °C. The considerable texturing and stability of the nanocrystalline Ga-O-N on Si substrates can be attributed to the surface and interface driven modification because of thermal treatment. Corroborating with structure and chemical changes, Raman spectroscopic analyses also indicate that the chemical bonding evolution progresses from fully Ga-N bonds to Ga-O-N. While the GaN oxidation process starts with the formation of β-Ga 2 O 3 at an annealing temperature of 1000 °C, higher annealing temperatures induce structural distortion with the potential formation of Ga-O-N bonds. The structure-phase-chemical composition correlation, which will be useful for nanocrystalline materials for selective optoelectronic applications, is established in Ga-O-N films made by thermal treatment of GaN.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Assembled peptoid crystalline nanomaterials as carbonic anhydrase mimics for promoted hydration and sequestration of CO 2

Carbonic anhydrase (CA) mimics have received significant attention due to their promising applications in the enhanced hydration and sequestration of CO 2 . Herein, we report the assembly of sequence-defined peptoids into crystalline nanomaterials with controlled microenvironment of active sites as CA mimics for promoted hydration and sequestration of CO 2 . By incorporating specific ligands into self-assembling peptoids and coordinating these ligands with metal cations, we synthesize a variety of crystalline nanosheets and nanotubes as efficient CA mimics comparable to natural bovine CA. Molecular dynamics simulations reveal the critical roles of peptoid-Zn 2+ binding energy and the active site local microenvironment on the catalytic performance of these CA mimics. CO 2 precipitation results show that these CA mimics promote the hydration and sequestration of CO 2 while retaining high thermal and chemical stabilities. This study offers essential guidance for the future design of high-performance CA-mimics suitable for applications in CO 2 capture and sequestration.

Chakma, Progyateg [Pacific Northwest National Labo↗

DOE OSTI2023

Semi-Annual Report for Horizontal Compact High Temperature Gas Reactor (HC-HTGR) Development during Performance Period April 2023 – September 2023

Horizontal Compact High Temperature Gas Reactor (HC-HTGR) is being designed by a multi-disciplinary team of nuclear, mechanical, and structural engineers under the support of a DOE-NE Advanced Reactor Demonstration Program’s Advanced Reactor Concepts-20 (ARC-20) award. The objective of this ARC-20 project is to deliver a conceptual design for the proposed HC-HTGR in 3 years and support its commercialization as a safe, low-cost HTGR. Argonne National Laboratory (Argonne) is responsible for the design and analysis of the reactor cavity cooling system (RCCS) as a safety system for passive decay heat removal of the reactor concept. Additionally, Argonne is providing analysis of the primary coolant system to ensure temperatures within the core remain below safety margins during steady-state and potential accident scenarios. This fourth semi-annual report summarized the progress made at Argonne on the two tasks during the second half of FY23. As a part of the RCCS design task, recent efforts have been made to complete a conceptual design of the RCCS for the HC-HTGR, including the design update of the water panel and system configuration favorable in point of view of fabrication and system operation. Design calculations were conducted under various heat load conditions to validate the system design. Transient simulations using RELAP5-3D were conducted to investigate system dynamics under transients of interest and to evaluate the system performance in the design condition. The results demonstrated the overall system feasibility that the RCCS design maintains structures temperatures lower than maximum allowable temperature with sufficient system inventory without any active heat sink. In the primary system thermal hydraulics task, the preliminary analysis was performed for a long term pressurized conduction cooldown (PCC) transient. This analysis used a combination of a fully resolved and coarse homogenized mesh to predict the temperature distribution for the steady-state initial condition and the PCC transient. The steady-state initial condition was determined using a fully resolved full core model with 3D solid to 1D fluid coupling. The fully resolved mesh was also used to model the first 20 seconds of the PCC. The temperature difference between fuel pins and the graphite matrix becomes minimal and the dominant heat transfer shifts to a larger scale radially towards the RCCS. After 20 seconds, a homogenized coarse mesh is used, greatly reducing the computational costs of the model. These results demonstrate that the core is designed to passively remove enough decay heat in a protected loss of primary coolant flow to prevent an unsafe rise of core temperatures.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1994

Heating Analysis of the Lockheed Lifting Body

Computational fluid dynamic (CFD) analysis is performed on the Lockheed Lifting Body Single-Stage-to-Orbit vehicle to determine the heat transfer to the vehicle during its descent trajectory. Seven species, chemical nonequilibriurn computations using the GASP code will be completed at several trajectory points to assess the thermal protection requirements of the vehicle. Sophisticated surface boundary conditions including in-depth conduction, catalycity, and a variable temperature wall have been incorporated into the flow solver.

Palmer, Grant↗

NASA NTRS2008

Joint Test Plan for Gas Dynamic Spray Technology Demonstration

Air Force Space Command (AFSPC) and NASA have similar missions, facilities, and structures located in similar harsh environments. Both are responsible for a number of facilities/structures with metallic structural and non-structural components in highly and moderately corrosive environments. Regardless of the corrosivity of the environment, all metals require periodic maintenance activity to guard against the insidious effects of corrosion and thus ensure that structures meet or exceed design or performance life. The standard practice for protecting metallic substrates in atmospheric environments is the use of an applied coating system. Current coating systems used across AFSPC and NASA contain volatile organic compounds (VOCs) and hazardous air pollutants (HAPs). These coatings are subject to environmental regulations at the Federal and State levels that limit their usage. In addition, these coatings often cannot withstand the high temperatures and exhaust that may be experienced by AFSPC and NASA structures. In response to these concerns, AFSPC and NASA have approved the use of thermal spray coatings (TSCs). Thermal spray coatings are extremely durable and environmentally friendly coating alternatives, but utilize large cumbersome equipment for application that make the coatings difficult and time consuming to repair. Other concerns include difficulties coating complex geometries and the cost of equipment, training, and materials. Gas Dynamic Spray (GDS) technology (also known as Cold Spray) will be evaluated as a smaller, more maneuverable repair method as well as for areas where thermal spray techniques are not as effective. The technology can result in reduced maintenance and thus reduced hazardous materials/wastes associated with current processes. Thermal spray and GDS coatings also have no VOCs and are environmentally preferable coatings. To achieve a condition suitable for the application of a coating system, including GDS coatings, the substrate must undergo some type of surface preparation and/or depainting operation to ensure adhesion of the new coating system. The GDS unit selected for demonstration has a powder feeding system that can be used for surface preparation or coating application. The surface preparation feature will also be examined. The primary objective of this effort is to demonstrate GDS technology as a repair method for TSCs. The project will also determine the optimal GDS coating thickness for acceptable performance. Successful completion of this project will result in approval of GDS technology as a repair method for TSCs at AFSPC and NASA installations and will improve corrosion protection at critical systems, facilitate easier maintenance activity, extend maintenance cycles, eliminate flight hardware contamination, and reduce the amount of hazardous waste generated.

Lewis, Pattie↗