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NASA NTRS1979

Review of composite propellant burn rate modeling

Steady-state combustion modeling of composite solid propellants is discussed with emphasis on the Beckstead-Derr-Price (BDP) model. The BDP model and some revisions are considered with respect to the analysis of monomodal ammonium perchlorate/inert binder propellants: topics examined include continuity relations, surface area relations, characteristic surface dimension, flame heights, and energy balance. Application of the BDP model to more complicated propellants containing multiple active ingredients is described. These propellants include multimodal, mixed oxidizer, active binder, aluminized, catalyzed, and nitramine propellants. Example cases of modeling (with comparison to experimental data) are presented, and strengths and weaknesses of current modeling approaches are evaluated.

Cohen, N. S.↗

NASA NTRS1989

Computational Fluid Dynamics Program at NASA Ames Research Center

The Computational Fluid Dynamics (CFD) Program at NASA Ames Research Center is reviewed and discussed. The technical elements of the CFD Program are listed and briefly discussed. These elements include algorithm research, research and pilot code development, scientific visualization, advanced surface representation, volume grid generation, and numerical optimization. Next, the discipline of CFD is briefly discussed and related to other areas of research at NASA Ames including experimental fluid dynamics, computer science research, computational chemistry, and numerical aerodynamic simulation. These areas combine with CFD to form a larger area of research, which might collectively be called computational technology. The ultimate goal of computational technology research at NASA Ames is to increase the physical understanding of the world in which we live, solve problems of national importance, and increase the technical capabilities of the aerospace community. Next, the major programs at NASA Ames that either use CFD technology or perform research in CFD are listed and discussed. Briefly, this list includes turbulent/transition physics and modeling, high-speed real gas flows, interdisciplinary research, turbomachinery demonstration computations, complete aircraft aerodynamics, rotorcraft applications, powered lift flows, high alpha flows, multiple body aerodynamics, and incompressible flow applications. Some of the individual problems actively being worked in each of these areas is listed to help define the breadth or extent of CFD involvement in each of these major programs. State-of-the-art examples of various CFD applications are presented to highlight most of these areas. The main emphasis of this portion of the presentation is on examples which will not otherwise be treated at this conference by the individual presentations. Finally, a list of principal current limitations and expected future directions is given.

Holst, Terry L.↗

NASA NTRS1992

Computer Program For Variable-Conductance Heat Pipes

VCHPDA provides accurate mathematical models of transient as well as steady-state performance of variable-conductance heat pipes over wide range of operating conditions. Applies to heat pipes with either cold, wicked or hot, nonwicked gas reservoirs and uses ideal-gas law and "flat-front" (negligible vapor diffusion) gas theory. Calculates length of gas-blocked region and temperature of vapor in active portion of heat pipe by solving set of nonlinear equations for conservation of energy and mass. Written in FORTRAN 77.

Antoniuk, D.↗

NASA NTRS1992

Soil moisture needs in earth sciences

The author reviews the development of passive and active microwave techniques for measuring soil moisture with respect to how the data may be used. New science programs such as the EOS, the GEWEX Continental-Scale International Project (GCIP) and STORM, a mesoscale meteorology and hydrology project, will have to account for soil moisture either as a storage in water balance computations or as a state variable in-process modeling. The author discusses future soil moisture needs such as frequency of measurement, accuracy, depth, and spatial resolution, as well as the concomitant model development that must proceed concurrently if the development in microwave technology is to have a major impact in these areas.

Engman, Edwin T.↗

NASA NTRS2022

L1 Adaptive Control with Switched Reference Models: Application to Learn-to-Fly

Learn-to-Fly (L2F) is a new framework that aims to replace the traditional iterative development paradigm for aerial vehicles with a combination of real-time aerodynamic modeling, guidance, and learning control. To ensure safe learning of the vehicle dynamics on the fly, this paper presents an L1 adaptive control (L1AC) based scheme, which actively estimates and compensates for the discrepancy between the intermediately learned dynamics and the actual dynamics. First, to incorporate the periodic update of the learned model within the L2F framework, this paper extends the L1AC architecture to handle a switched reference system subject to unknown time-varying parameters and disturbances. The paper also includes analysis of both transient and steady-state performance of the L1AC architecture in the presence of non-zero initialization error for the state predictor. Second, the paper presents how the proposed L1AC scheme is integrated into the L2F framework, including its interaction with the baseline controller and the real-time modeling module. Finally, flight tests on an unmanned aerial vehicle (UAV) validate the efficacy of the proposed control and learning scheme.

Steven Snyder↗

DOE OSTI2023

Multiphysics Analysis of the MSRE Experiment Using Griffin-SAM Coupled Code System

Molten salt reactors (MSRs) with flowing fuel have the unique feature of utilizing the fuel salt for heat generation and extraction at the same time since the fuel salt is circulating through the whole primary loop of the reactor. This movement of the fuel salt results in a partial decay of the delayed neutron precursors (DNPs) outside the core and corresponding redistribution in the active core region. To capture this phenomenon accurately, neutronics and thermal hydraulics computational tools need to be modified to handle the movement of the DNPs and their decay. Idaho and Argonne National Laboratories are actively working on developing neutronics and thermal hydraulics tools to model MSRs with flowing fuel. The neutronics code Griffin and the thermal hydraulics code SAM were extended to handle flowing fuel with the drift of the DNPs under the MOOSE framework. In this work, a simplified Multiphysics model of the Molten Salt Reactor Experiment (MSRE) is developed and utilized to perform steady-state and transient analyses. The MSRE experiments were designed to show the impact of the DNPs losses on core reactivity. The following section provides a description of the MSRE experiment with the core main parameters used to develop the model. Then, the developed Multiphysics model of the MSRE is presented. Finally, steady-state verification tests and unprotected loss of flow transient tests are discussed followed by a summary and conclusions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1994

Space transportation activities in the United States

The status of the existing space transportation systems in the U.S. and options for increased capability is being examined in the context of mission requirements, options for new vehicles, cost to operate the existing vehicles, cost to develop new vehicles, and the capabilities and plans of other suppliers. This assessment is addressing the need to build and resupply the space station, to maintain necessary military assets in a rapidly changing world, and to continue a competitive commercial space transportation industry. The Department of Defense (DOD) and NASA each conducted an 'access to space' study using a common mission model but with the emphasis on their unique requirements. Both studies considered three options: maintain and improve the existing capability, build a new launch vehicle using contemporary technology, and build a new launch vehicle using advanced technology. While no decisions have been made on a course of action, it will be influenced by the availability of funds in the U.S. budget, the changing need for military space assets, the increasing competition among space launch suppliers, and the emerging opportunity for an advanced technology, low cost system and international partnerships to develop it.

Gabris, Edward A.↗

NASA NTRS2023

Data-constrained Solar Modeling with GX Simulator

To facilitate the study of solarflares and active regions, we have created a modeling framework, the freelydistributed GX Simulator IDL package, that combines 3D magnetic and plasma structures with thermal andnonthermal models of the chromosphere, transition region, and corona. Its object-based modular architecture,which runs on Windows, Mac, and Unix/Linux platforms, offers the ability to either import 3D density andtemperature distribution models, or to assign numerically defined coronal or chromospheric temperatures anddensities, or their distributions, to each individual voxel. GX Simulator can apply parametric heating modelsinvolving average properties of the magneticfield lines crossing a given voxel, as well as compute and investigatethe spatial and spectral properties of radio,(sub)millimeter, EUV, and X-ray emissions calculated from the model,and quantitatively compare them with observations. The package includes a fully automatic model productionpipeline that, based on minimal users input, downloads the required SDO/HMI vector magneticfield data,performs potential or nonlinear force-freefield extrapolations, populates the magneticfield skeleton withparameterized heated plasma coronal models that assume either steady-state or impulsive plasma heating, andgenerates non-LTE density and temperature distribution models of the chromosphere that are constrained byphotospheric measurements. The standardized models produced by this pipeline may be further customizedthrough specialized IDL scripts, or a set of interactive tools provided by the graphical user interface. Here, wedescribe the GX Simulator framework and its applications.

Solar active regions↗

DOE OSTI2025

Machine Learning-Guided Identification of PET Hydrolases from Natural Diversity

The enzymatic depolymerization of poly(ethylene terephthalate) (PET) is emerging as a leading chemical recycling technology for waste polyester. As part of this endeavor, new candidate enzymes identified from natural diversity can serve as useful starting points for enzyme evolution and engineering. In this study, we improved upon HMM searches by applying an iterative machine learning strategy to identify 400 putative PET-degrading enzymes (PET hydrolases) from naturally occurring homologs. Using high-throughput (HTP) experimental techniques, we successfully expressed and purified >200 enzyme candidates and assayed them for PET hydrolysis activity as a function of pH, temperature, and substrate crystallinity. From this library, we discovered 91 previously unknown PET hydrolases, 35 of which retain activity at pH 4.5 on crystalline material, which are conditions relevant to developing more efficient commercial processes. Notably, four enzymes showed equal to or higher activity than LCC-ICCG, a benchmark PET hydrolase, at this challenging condition in our screening assay, and 11 of which have pH optima <7. Using these data, we identified regions of PETases statistically correlated to activity at lower pH. We additionally investigated the effect of condition-specific activity data on trained machine learning predictors and found a precision (putative hit rate) improvement of up to 30% compared to a Hidden Markov Model alone. Our findings show that by pointing enzyme discovery toward conditions of interest with multiple rounds of experimental and machine learning, we can discover large sets of active enzymes and explore factors associated with activity at those conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Nucleon Decays into Light New Particles in Neutrino Detectors

Proton and neutron decays into light new particles 𝑋 can drastically change the experimental signatures and benefit from the complementarity of large water-Cherenkov neutrino detectors such as Super- and Hyper-Kamiokande and tracking detectors such as JUNO and DUNE. The proton decays 𝑝 → ℓ + ⁢𝑋 and 𝑝 → 𝜋 + ⁢𝑋 with 𝑚 𝑋 near phase-space closure lead to charged particles below the Cherenkov threshold, rendering them practically invisible in Super- and Hyper-Kamiokande but not in JUNO and DUNE, which are therefore uniquely positioned for these baryon-number-violating signatures despite their smaller size. As an additional signature, such nucleon decays in the Earth can produce a sizable flux of 𝑋 particles in underground detectors. We present a simple model in which nucleons decay into sub-GeV sterile neutrinos that subsequently decay through active-sterile neutrino mixing, with a promisingly large number of events in Super-Kamiokande even in the seesaw-motivated parameter space.

Baryon & lepton number symmetries↗

DOE OSTI2026

Validation of Simulation Models for Wall-Connected Scrape off Layer Currents during MHD Activity in the HBT-EP Tokamak

This is the final report for the DOE award DE-SC0021657, titled “Validation of Simulation Models for Wall-Connected Scrape off Layer Currents during MHD Activity in the HBT-EP Tokamak” for the period September 1, 2020 – April 30, 2025. This award is part of a broader collaborative project, which supported training of a PhD student at Columbia University under the joint supervision of Dr. Levesque and Dr. Hansen (on award DE-SC0021325). The award supported research into computational models for plasma and 3D conducting structures in the vicinity relevant to tokamak disruptions and other mode activity (eg. RWMs) using the NIMROD and PSI-Tet codes. Additional detail on progress in support of these tasks is provided below.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Real-Space Local Dynamics in 1,2,3-Triazole Using Inelastic Neutron Scattering

Enhancing proton transport in polymer electrolytes is crucial for advancing next-generation solid-state batteries, yet our understanding of proton conductivity in nonaqueous environments remains limited due to a lack of atomic-scale insights. Here, in this study, we investigated the atomic-scale dynamics of 1,2,3-triazole, a small molecule capable of dynamic hydrogen bonding, as a model system for proton hopping in nonaqueous environments. Using the real-space correlation function determined by the double Fourier transformation of inelastic neutron scattering spectra, we identified that the self-motion of protons and intermolecular dynamics occur on comparable time scales. Furthermore, we observed that the activation energy associated with the intermolecular dynamics matches the energy barrier for molecular rotations determined through Density Functional Theory calculations. These findings underscore the importance of controlling molecular dynamics at the atomic scale to control proton transport. Additionally, we demonstrated that intermolecular dynamics in systems involving protons can be studied using inelastic neutron scattering even without deuteration, thereby providing a broader avenue for studying atomic-scale dynamics in soft matter systems.

Shinohara, Yuya [Oak Ridge National Laboratory (OR↗

DOE OSTI2023

Survey of U.S. Research Reactor Auxiliary Facilities Used for Material Testing and Basic Neutron Science

A catalogue of and attributes of the Materials Irradiation and Testing facilities (MIF) and the Basic Neutron Science facilities (BSF) of auxiliary (AUX) facilities of research reactors are compiled. The survey of these facilities is drawn from the set of U.S. university and DOE research reactor facilities and should be considered as a reference point when comparing commonalities in international AUX facilities. The size and shielding capabilities of the facilities, the typical characterization equipment used, and the neutron flux and irradiation capabilities of the facilities are listed. Short descriptions of experimental activities and current practices are detailed for MIFs and BSFs. The attributes are important in consideration of the reconfiguration of the facilities for purposes other than stated mission, i.e., for proliferation of weapons-usable nuclear material (WUNM). An evaluation of the capacity for production rate of WUNM from neutron beams-on-targets or a sample that has been placed in an irradiation position for a period is provided. Further evaluation of reconfiguration of these MIF and BSF are recommended to refine the proliferation risks. Specifically, MIF hot cells and potential configurations, additional modeling of facility throughput and development of methods for determining levels of concern for MIF and BSF have all been identified as steps for refinement of determination of the risks associated with these facilities. Future work will focus on: 1. A model of projected throughput for different MIF and BSF configurations that will be used to provide a window of potential operational misuse for a facility and better understand the capability of production and the rate of processing for WUNM in these facilities. 2. A misuse study for various configurations of MIF hot cell layouts detailing capacity, specifications, shielding constraints for MIF operations, identification of a maximum shielding thickness, and reasonable need associated with each activity performed in a MIF. 3. Development of a rule of thumb rating system utilizing data gathered from previous reports to show levels of concern at a given power level, flux, and experiment set.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1982

Spectral evolution of active galactic nuclei: A unified description of the X-ray and gamma

A model for spectral evolution is presented whereby active galactic nuclei (AGN) of the type observed individually emerge from an earlier stage at z approx = 4 in which they are the thermal X-ray sources responsible for most of the cosmic X-ray background (CXB). The conjecture is pursued that these precursor objects are initially supermassive Schwarzschild black holes with accretion disks radiating near the Eddington luminosity limit. It is noted that after approx. 10 to the 8th power years these central black holes are spun-up to a canonical Kerr equilibrium state (A/M = 0.998; Thorne 1974) and shown how they then can lead to spectral evolution involving non-thermal emission extending to gamma rays, at the expense of reduced thermal disk radiation. That major portion of the CXB remaining after the contribution of usual AGN are considered, while a superposition of AGN sources at z 1 can account for the gamma ray background. Extensive X-ray measurements carried out with the HEAO 1 and 2 missions as well as gamma ray and optical data are shown to compare favorably with principal features of this model.

Leiter, D.↗

DOE OSTI2021

Quantum oscillations in the activated conductivity in excitonic insulators: Possible application to monolayer WTe 2

A recent paper on the insulating state of monolayer WTe 2 reported the observation of large oscillations in the conductivity that are periodic in 1/B, resembling quantum oscillations in metals. This remarkable observation has inspired suggestions of exotic physics such as spin-charge separation. Here, we show that a rather more conventional but still nontrivial explanation in terms of gap modulation may be possible in a model of an excitonic insulator subject to a magnetic field.

2-dimensional systems↗

NASA NTRS2023

EVA Task and 3D Pose Recognition from Video

Extravehicular Activity (EVA) has been known to involve potential risks of biomechanical stresses and injuries to crewmembers. Gathering of EVA motion patterns is necessary for risk analysis and mitigation. However, many existing techniques, such as motion capture systems, are not only cost-prohibitive but are impractical for retrospective analysis of past missions. In this work, a software tool was developed, which can estimate the 3D poses of a spacesuit from photographs or videos, without using special sensors or equipment. The tool is based on the state-of-the-art artificial intelligence and machine learning (AI/ML) system, which was trained by studying and capturing motion patterns of past and current spacesuit test data. The AI/ML tool was further enhanced using synthetically generated data, in which the suit postures, backgrounds, camera angles and illumination conditions were parametrically adjusted and rendered for training. The tool, incorporated the methodologies of Convolutional Neural Network (CNN), was trained, and tested in the cloud computing environment. The trained model was then applied on new imagery and video to extract estimated joint positions and suit outlines. The joint positions were further processed to capture activity (“digging”), pose labels (“bending”), and other useful downstream information. The model performance on new imagery and video was successfully assessed for accuracy and reliability. This AI/ML based posture recognition tool thus allows for the quantification of injury risk and task performance characterization for both current and past missions and training, which can immensely help to improve EVA task and suit design.

Kyung Han Kim↗

DOE OSTI2021

NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering

Automation and optimization of chemical systems require well-informed decisions on what experiments to run to reduce time, materials, and/or computations. Data-driven active learning algorithms have emerged as valuable tools to solve such tasks. Bayesian optimization, a sequential global optimization approach, is a popular active-learning framework. Past studies have demonstrated its efficiency in solving chemistry and engineering problems. Here we introduce NEXTorch, a library in Python/PyTorch, to facilitate laboratory or computational design using Bayesian optimization. NEXTorch offers fast predictive modeling, flexible optimization loops, visualization capabilities, easy interfacing with legacy software, and multiple types of parameters and data type conversions. It provides GPU acceleration, parallelization, and state-of-the-art Bayesian optimization algorithms and supports both automated an d human-in-the-loop optimization. The comprehensive online documentation introduces Bayesian optimization theory and several examples from catalyst synthesis, reaction condition optimization, parameter estimation, and reactor geometry optimization. NEXTorch is open-source and available on GitHub

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Loss and Isotopic Fractionation of Alkali Elements during Diffusion-Limited Evaporation from Molten Silicate: Theory and Experiments

Moderately volatile elements (MVEs) are variably depleted in planetary bodies, reflecting the imprints of nebular and planetary processes. Among MVEs, Na, K, and Rb are excellent tracers for unraveling the history of MVE depletion in planetary bodies because they have similar geochemical behaviors but can be chemically fractionated by evaporation and condensation processes. Furthermore, K and Rb are amenable to high-precision isotopic analyses, which can help constrain the conditions of evaporation and condensation. To quantitatively understand why Na, K, and Rb are depleted in planetary bodies, we have carried out vacuum evaporation experiments from basaltic melt at 1200 and 1400 °C to study their evaporation kinetics and isotopic fractionations. We chose this composition because it is relevant to evaporation from small differentiated planetesimals. The Rb isotopic compositions of the evaporation residues were measured by multicollector inductively coupled plasma mass spectrometry (MC-ICPMS), and the K isotopic compositions were measured along profiles across the residues by secondary ion mass spectrometry (SIMS). In the 1400 °C run products, we found that the concentrations of both K and Rb in the run products decreased from core to rim, which was accompanied by a heavy K isotope enrichment near the surface. This indicates that, in this run, evaporation was limited by diffusion. To use those data quantitatively, we derive analytical equations that describe the evaporation rate and isotopic fractionation associated with diffusion-limited evaporation from a sphere, slab, and cylinder in transient and quasi-steady state regimes. This model is used to tease out the roles that diffusive transport in the melt and evaporation at the melt/gas interface play in setting the elemental depletion and isotopic composition of the residue. Under our experimental conditions, volatility decreases in the order of Na, Rb, and K. Using our experimental results in a thermodynamic model, we have estimated the product γΓ of activity coefficients × evaporation coefficients of Na, Rb, and K. The measured isotopic compositions of the residues are well explained using Rayleigh distillations, whereby the relative volatilities of K and Rb isotopes are given by the square root of their masses. We use our results and previously published data to predict how K and Rb could have been lost as a function of temperature, melt composition, oxygen fugacity, and saturation degree relevant to Vesta’s building blocks. We find that the K and Rb depletions, K/Rb elemental fractionation, and δ 41 K and δ 87 Rb isotopic fractionations of Vesta (as sampled by howardite-eucrite-diogenite (HED) meteorites) are best explained by evaporation of submillimeter size objects for 0.1-10 years at moderate temperatures (~1050 °C) in a medium ~98.8% saturated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗