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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Speciation and Organic Phase Structure in Nitric Acid Extraction with Trioctylamine

Understanding chemical speciation and intermolecular interactions in multicomponent liquids is essential to understanding their phase and chemical equilibria, which underpin chemical separation processes, including solvent extraction. Here we report on the extraction of nitric acid from its aqueous solutions into organic solutions of trioctylamine (TOA) in toluene, investigated with spectroscopic, X-ray scattering, and computational tools to understand molecular speciation in the organic phase and its relationship with the nanoscale structure of the organic phase. Trends in acid and water extraction clearly show two and three regimes, respectively, indicating different stoichiometric relationships, but speciation of HNO 3 , water, and amine in these regimes is not apparent. 1 H NMR of the organic phase shows that there are at least two distinct acidic protons in the organic phase while ATR-FTIR results show that the organic phase with excess acid extraction is a mixture of trioctylammonium-nitrate ion pairs (TOAHNO 3 ), and undissociated HNO 3 molecules. Comparison with DFT-computed IR spectra show that the chain-like configurations of TOAHNO 3 HNO 3 H 2 O are favored over TOAHNO 3 H 2 OHNO 3 , i.e., direct interaction between the nitrate and HNO 3 molecules is more favored compared to a water-mediated interaction. SAXS of the organic phases were modeled as sums of Ornstein-Zernike (O-Z) scattering and a prepeak feature in the higher Q region that corresponds to extractant packing. The extraction of undissociated HNO 3 by the ion pairs leads to an increased X-ray scattering contrast in the organic phase without any significant change in the correlation length. These results show that the organic phase nanostructure is more sensitive to the concentration of TOAHNO 3 and is relatively unaffected by excess acid extraction. Finally, these findings will enable a molecular understanding of the mechanisms behind metal extraction from acidic media with basic extractants.

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

Implementation of a High-Fidelity Interface Resolving Method in Nek5000

The development and utilization of computational fluid dynamics (CFD) models for large, high-temperature electric melters in the Waste Treatment and Immobilization Plant (WTP) in eastern Washington State have proven to be valuable for various purposes. These models allow for a better understanding of the physio-chemical processes occurring within the melter vessels and can contribute to improving operational efficiency, throughput, and addressing operational issues related to vitrification. The CFD models employed for these melter vessels incorporate multiphase fluid flow and heat transfer simulations in different regions, including the plenum, cold cap, and molten glass regions. As the tank waste and glass formers are introduced into the melter, a reacting batch layer known as the cold cap forms on top of the molten glass. To enhance the melt rate, forced convection bubblers located at the bottom of the melters generate convection currents that help homogenize the molten glass and provide heat to the cold cap. As the bubbles rise through the highly viscous glass, they adopt a spherical-cap shape [1]. Meanwhile, the conversion of the batch to glass generates significant amounts of gases (such as water vapor, carbon dioxide, sulfur dioxide, and NOx) due to thermal decomposition [2]. These gases become trapped between the cold cap and molten glass, forming a foam layer [3]. For modeling multiphase flow in CFD and heat transfer simulations of waste glass melters at different scales, efforts are underway to augment the capabilities of the Nek5000 [4] and NekRS [5] open-source codes [6]. Nek5000/NekRS is a scalable and efficient spectral element code that has been successfully applied to a wide range of fluid dynamics problems. By leveraging the Nek5000/NekRS software, it becomes possible to model the melter systems more affordably and with lower computational requirements compared to currently utilized commercial CFD software. The specific objectives of this ongoing effort include: 1. Implementation of a level set method in Nek5000/NekRS: The level set method is a numerical technique commonly employed in CFD simulations to track and represent the interface between different phases or materials accurately. By incorporating this method into Nek5000/NekRS, the ability to simulate multiphase flows in waste glass melters at a high level of fidelity can be achieved. 2. Demonstration of capability for air bubbling through molten glass: As part of the development process, a specific case of air bubbling through molten glass will be simulated using the augmented Nek5000/NekRS code. This demonstration aims to showcase the ability of the software to accurately capture and analyze the complex phenomena involved in the multiphase flow within waste glass melters. By achieving these objectives, the improved Nek5000/NekRS code will offer a powerful computational tool for simulating and analyzing waste glass melter systems, enabling better understanding, optimization, and troubleshooting of these vitrification processes. The ability to accurately model and simulate multiphase flows has broad relevance across many industries and scientific domains, and the improved functionality can contribute to advancements in various fields beyond waste glass melter simulations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2007

Users Guide for the Anvil Threat Corridor Forecast Tool V1.7.0 for AWIPS

The Applied Meteorology Unit (AMU) originally developed the Anvil Threat Sector Tool for the Meteorological Interactive Data Display System (MIDDS) and delivered the capability in three phases beginning with a feasibility study in 2000 and delivering the operational final product in December 2003. This tool is currently used operationally by the 45th Weather Squadron (45 WS) Launch Weather Officers (LWO) and Spaceflight Meteorology Group (SMG) forecasters. Phase I of the task established the technical feasibility of developing an objective, observations-based tool for short-range anvil forecasting. The AMU was subsequently tasked to develop short-term anvil forecasting tools to improve predictions of the threat of triggered lightning to space launch and landing vehicles. Under the Phase II effort, the AMU developed a nowcasting anvil threat sector tool, which provided the user with a threat sector based on the most current radiosonde upper wind data from a co-located or upstream station. The Phase II Anvil Threat Sector Tool computes the average wind speed and direction in the layer between 300 and 150 mb from the latest radiosonde for a user-designated station. The following threat sector properties are consistent with the propagation and lifetime characteristics of thunderstorm anvil clouds observed over Florida and its coastal waters (Short et al. 2002): a) 20 n mi standoff circle, b) 30 degree sector width, c) Orientation given by 300 to 150 mb average wind direction, d) 1-, 2-, and 3- hour arcs in upwind direction, and e) Arc distances given by 300 to 150 mb average wind speed. Figure 1 is an example of the MIDDS Anvil Threat Sector tool overlaid on a visible satellite image at 2132 UTC 13 May 2001. Space Launch Complex 39A was selected as the center point and the Anvil Threat Sector was determined from upper-level wind data at 1500 UTC in the preconvective environment. Narrow thunderstorm anvil clouds extend from central Florida to the space launch and landing facilities at the Kennedy Space Center (KSC) and Cape Canaveral Air Force Station (CCAFS) and beyond. The anvil clouds were generated around 1930 UTC (1430 EDT) by thunderstorm activity over central Florida and transported 90 n mi east-northeastward within 2 hours, as diagnosed by the anvil forecast tool. Phase III, delivered in February 2003, built upon the results of Phase II by enhancing the Anvil Threat Sector Tool with the capability to use national model forecast winds for depiction of potential anvil lengths and orientations over the KSC/CCAFS area with lead times from 3 through 168 hours (7 days). In September 2003, AMU customers requested the capability to use data from the KSC 50 MHz Doppler Radar Wind Profiler (DRWP) in the Anvil Threat Sector Tool and this capability was delivered by the AMU in December 2003. In March 2005, the AMU was tasked to migrate the MIDDS Anvil Threat Sector Tool capabilities onto the Advanced Weather Interactive Processing System (AWIPS) as the Anvil Threat Corridor Forecast Tool.

Bauman, William H., III↗
DOE OSTI2021

Enabling Particulate Materials Processing Science for High-Consequence, Small-Lot Precision Manufacturing

This Laboratory Directed Research and Development project developed and applied closely coupled experimental and computational tools to investigate powder compaction across multiple length scales. The primary motivation for this work is to provide connections between powder feedstock characteristics, processing conditions, and powder pellet properties in the context of powder-based energetic components manufacturing. We have focused our efforts on multicrystalline cellulose, a molecular crystalline surrogate material that is mechanically similar to several energetic materials of interest, but provides several advantages for fundamental investigations. We report extensive experimental characterization ranging in length scale from nanometers to macroscopic, bulk behavior. Experiments included nanoindentation of well-controlled, micron-scale pillar geometries milled into the surface of individual particles, single-particle crushing experiments, in-situ optical and computed tomography imaging of the compaction of multiple particles in different geometries, and bulk powder compaction. In order to capture the large plastic deformation and fracture of particles in computational models, we have advanced two distinct meshfree Lagrangian simulation techniques: 1.) bonded particle methods, which extend existing discrete element method capabilities in the Sandia-developed , open-source LAMMPS code to capture particle deformation and fracture and 2.) extensions of peridynamics for application to mesoscale powder compaction, including a novel material model that includes plasticity and creep. We have demonstrated both methods for simulations of single-particle crushing as well as mesoscale multi-particle compaction, with favorable comparisons to experimental data. We have used small-scale, mechanical characterization data to inform material models, and in-situ imaging of mesoscale particle structures to provide initial conditions for simulations. Both mesostructure porosity characteristics and overall stress-strain behavior were found to be in good agreement between simulations and experiments. We have thus demonstrated a novel multi-scale, closely coupled experimental and computational approach to the study of powder compaction. This enables a wide range of possible investigations into feedstock-process-structure relationships in powder-based materials, with immediate applications in energetic component manufacturing, as well as other particle-based components and processes.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Space Shuttle Main Engine performance analysis

For a number of years, NASA has relied primarily upon periodically updated versions of Rocketdyne's power balance model (PBM) to provide space shuttle main engine (SSME) steady-state performance prediction. A recent computational study indicated that PBM predictions do not satisfy fundamental energy conservation principles. More recently, SSME test results provided by the Technology Test Bed (TTB) program have indicated significant discrepancies between PBM flow and temperature predictions and TTB observations. Results of these investigations have diminished confidence in the predictions provided by PBM, and motivated the development of new computational tools for supporting SSME performance analysis. A multivariate least squares regression algorithm was developed and implemented during this effort in order to efficiently characterize TTB data. This procedure, called the 'gains model,' was used to approximate the variation of SSME performance parameters such as flow rate, pressure, temperature, speed, and assorted hardware characteristics in terms of six assumed independent influences. These six influences were engine power level, mixture ratio, fuel inlet pressure and temperature, and oxidizer inlet pressure and temperature. A BFGS optimization algorithm provided the base procedure for determining regression coefficients for both linear and full quadratic approximations of parameter variation. Statistical information relative to data deviation from regression derived relations was also computed. A new strategy for integrating test data with theoretical performance prediction was also investigated. The current integration procedure employed by PBM treats test data as pristine and adjusts hardware characteristics in a heuristic manner to achieve engine balance. Within PBM, this integration procedure is called 'data reduction.' By contrast, the new data integration procedure, termed 'reconciliation,' uses mathematical optimization techniques, and requires both measurement and balance uncertainty estimates. The reconciler attempts to select operational parameters that minimize the difference between theoretical prediction and observation. Selected values are further constrained to fall within measurement uncertainty limits and to satisfy fundamental physical relations (mass conservation, energy conservation, pressure drop relations, etc.) within uncertainty estimates for all SSME subsystems. The parameter selection problem described above is a traditional nonlinear programming problem. The reconciler employs a mixed penalty method to determine optimum values of SSME operating parameters associated with this problem formulation.

Santi, L. Michael↗
NASA NTRS2011

Distributed Aerodynamic Sensing and Processing Toolbox

A Distributed Aerodynamic Sensing and Processing (DASP) toolbox was designed and fabricated for flight test applications with an Aerostructures Test Wing (ATW) mounted under the fuselage of an F-15B on the Flight Test Fixture (FTF). DASP monitors and processes the aerodynamics with the structural dynamics using nonintrusive, surface-mounted, hot-film sensing. This aerodynamic measurement tool benefits programs devoted to static/dynamic load alleviation, body freedom flutter suppression, buffet control, improvement of aerodynamic efficiency through cruise control, supersonic wave drag reduction through shock control, etc. This DASP toolbox measures local and global unsteady aerodynamic load distribution with distributed sensing. It determines correlation between aerodynamic observables (aero forces) and structural dynamics, and allows control authority increase through aeroelastic shaping and active flow control. It offers improvements in flutter suppression and, in particular, body freedom flutter suppression, as well as aerodynamic performance of wings for increased range/endurance of manned/ unmanned flight vehicles. Other improvements include inlet performance with closed-loop active flow control, and development and validation of advanced analytical and computational tools for unsteady aerodynamics.

Brenner, Martin↗
NASA NTRS1997

Advanced Free Flight Planner and Dispatcher's Workstation: Preliminary Design Specification

The National Aeronautics and Space Administration (NASA) has implemented the Advanced Air Transportation Technology (AATT) program to investigate future improvements to the national and international air traffic management systems. This research, as part of the AATT program, developed preliminary design requirements for an advanced Airline Operations Control (AOC) dispatcher's workstation, with emphasis on flight planning. This design will support the implementation of an experimental workstation in NASA laboratories that would emulate AOC dispatch operations. The work developed an airline flight plan data base and specified requirements for: a computer tool for generation and evaluation of free flight, user preferred trajectories (UPT); the kernel of an advanced flight planning system to be incorporated into the UPT-generation tool; and an AOC workstation to house the UPT-generation tool and to provide a real-time testing environment. A prototype for the advanced flight plan optimization kernel was developed and demonstrated. The flight planner uses dynamic programming to search a four-dimensional wind and temperature grid to identify the optimal route, altitude and speed for successive segments of a flight. An iterative process is employed in which a series of trajectories are successively refined until the LTPT is identified. The flight planner is designed to function in the current operational environment as well as in free flight. The free flight environment would enable greater flexibility in UPT selection based on alleviation of current procedural constraints. The prototype also takes advantage of advanced computer processing capabilities to implement more powerful optimization routines than would be possible with older computer systems.

Wilson, J.↗
DOE OSTI2023

A Data-driven, Physics-based Transport Model of Solar Energetic Particles Accelerated by Coronal Mass Ejection Shocks Propagating through the Solar Coronal and Heliospheric Magnetic Fields

Abstract In an effort to develop computational tools for predicting radiation hazards from solar energetic particles (SEPs), we have created a data-driven physics-based particle transport model to calculate the injection, acceleration, and propagation of SEPs from coronal mass ejection (CME) shocks traversing through the solar corona and interplanetary magnetic fields. The model runs on an input of corona and heliospheric plasma and magnetic field configuration from a magnetohydrodynamic model driven by solar photospheric magnetic field measurements superposed with observed CME shocks determined from coronagraph images. SEP source particles are injected at the shock using the result of diffusive shock acceleration formulation from a characteristic obliquity-dependent injection from a heated solar wind thermal tail population. With several advanced computation techniques involving stochastic simulation and integration, the model obtains the particle intensity at any location in interplanetary space through the rigorous solution to the time-dependent 5D focus transport equation in the phase space that includes perpendicular diffusion. We apply the model to the 2011 November 3 CME event. The calculation results reproduce multispacecraft SEP observations at Earth and STEREO-B reasonably well without normalization of particle flux. The observations at STEREO-A can be reproduced by rescaling particle energy or modified energy dependence of particle diffusion coefficients. This circumsolar SEP event seen by spacecraft at Earth, STEREO-A, and STEREO-B at widely separated longitudes can be explained by diffusive shock acceleration by a single CME shock with a moderate speed.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2023

A Data-driven, Physics-based Transport Model of Solar Energetic Particles Accelerated by Coronal Mass Ejection Shocks Propagating through the Solar Coronal and Heliospheric Magnetic Fields

In an effort to develop computational tools for predicting radiation hazards from solar energetic particles (SEPs), we have created a data-driven physics-based particle transport model to calculate the injection, acceleration, and propagation of SEPs from coronal mass ejection (CME) shocks traversing through the solar corona and interplanetary magnetic fields. The model runs on an input of corona and heliospheric plasma and magnetic field configuration from a magnetohydrodynamic model driven by solar photospheric magnetic field measurements superposed with observed CME shocks determined from coronagraph images. SEP source particles are injected at the shock using the result of diffusive shock acceleration formulation from a characteristic obliquity-dependent injection from a heated solar wind thermal tail population. With several advanced computation techniques involving stochastic simulation and integration, the model obtains the particle intensity at any location in interplanetary space through the rigorous solution to the time-dependent 5D focus transport equation in the phase space that includes perpendicular diffusion. We apply the model to the 2011 November 3 CME event. The calculation results reproduce multispacecraft SEP observations at Earth and STEREO-B reasonably well without normalization of particle flux. The observations at STEREO-A can be reproduced by rescaling particle energy or modified energy dependence of particle diffusion coefficients. This circumsolar SEP event seen by spacecraft at Earth, STEREO-A, and STEREO-B at widely separated longitudes can be explained by diffusive shock acceleration by a single CME shock with a moderate speed.

Solar energetic particles↗
DOE OSTI2023

Milligrams to kilograms: making microbes work at scale

Energy is one of the most complex fields of study and an issue that influences nearly every aspect of modern life. Over the past century, combustion of fossil fuels, particularly in the transportation sector, has been the dominant form of energy release. Refining of petroleum and natural gas into liquid transportation fuels is also the centerpiece of the modern chemical industry used to produce materials, solvents, and other consumer goods. In the face of global climate change, the world is searching for alternative, sustainable means of producing energy carriers and chemical building blocks. The use of biofuels in engines predates modern refinery optimization and today represents a small but significant fraction of liquid transportation fuels burnt each year. Similarly, white biotechnology has been used to produce many natural products through fermentation. The evolution of recombinant DNA technology into modern synthetic biology has expanded the scope of biofuels and bioproducts that can be made by biocatalysts. This opinion examines the current trends in this research space, highlighting the substantial growth in computational tools and the growing influence of renewable electricity in the design of metabolic engineering strategies. In short, advanced biofuel and bioproduct synthesis remains a vibrant and critically important field of study whose focus is shifting away from the conversion of lignocellulosic biomass towards a broader consideration of how to reduce carbon dioxide to fuels and chemical products.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2019

Technology Development and Infusion by NASA's Entry Systems Modeling Project

This paper describes recent development of modeling and simulation technologies for entry systems and their infusion into NASA's exploration missions. Technology development is organized and prioritized using a system-level perspective, resulting in four broad technical areas of investment: (1) Thermal protection material modeling, (2) Shock layer kinetics and radiation, (3) Computational and experimental aerosciences, and (4) Guidance, navigation, and control. The paper will highlight key contributions from each of these areas, their impacts from a spacecraft and mission design perspective, and discuss planned future investment. Aspects of each technical area are only briefly summarized here. Thermal protection material modeling is geared toward high-fidelity, predictive models capable of optimizing design performance, post-flight reconstruction, and quantifying thermal protection system reliability. New computational tools and experimental techniques have been applied to Orion, MSL/Mars 2020, Mars InSight, and Mars Sample Return missions. Research and development in the area of shock layer kinetics has focused on air and CO2-based atmospheres. In both cases, substantial improvements in model uncertainty have directly impacted the development of mission margin policies, flight instrumentation design and analysis (Orion and Mars 2020), and have even revealed the importance of neglected phenomena like mid-wave infrared radiation of CO2. Aerosciences is a very broad area of interest in entry systems, yet a number of important challenges are being addressed: Coupled fluid-structure simulations of parachute inflation and dynamics affecting Orion, Commercial Crew, and Mars programs; Experimental and computational studies of vehicle dynamics; Multi-phase flow with dust particles to simulate augmentation of aerothermal environments at Mars during dust storms; and studies of roughness-induced heating augmentation relevant to tiled (Orion, Mars 2020) and woven (Mars Sample Return) thermal protection systems. Guidance and control in the context of entry systems has focused on development of methods for multi-axis control (i.e. pitch and yaw, rather than bank angle alone) of spacecraft during entry and descent, with precision landing requirements driven by Mars human exploration goals.

Barnhardt, Michael D.↗
NASA NTRS2014

Investigation of HZETRN 2010 as a Tool for Single Event Effect Qualification of Avionics Systems

NASA's future missions are focused on deep space for human exploration that do not provide a simple emergency return to Earth. In addition, the deep space environment contains a constant background Galactic Cosmic Ray (GCR) radiation exposure, as well as periodic Solar Particle Events (SPEs) that can produce intense amounts of radiation in a short amount of time. Given these conditions, it is important that the avionics systems for deep space human missions are not susceptible to Single Event Effects (SEE) that can occur from radiation interactions with electronic components. The typical process to minimizing SEE effects is through using heritage hardware and extensive testing programs that are very costly. Previous work by Koontz, et al. [1] utilized an analysis-based method for investigating electronic component susceptibility. In their paper, FLUKA, a Monte Carlo transport code, was used to calculate SEE and single event upset (SEU) rates. This code was then validated against in-flight data. In addition, CREME-96, a deterministic code, was also compared with FLUKA and in-flight data. However, FLUKA has a long run-time (on the order of days), and CREME-96 has not been updated in several years. This paper will investigate the use of HZETRN 2010, a deterministic transport code developed at NASA Langley Research Center, as another tool that can be used to analyze SEE and SEU rates. The benefits to using HZETRN over FLUKA and CREME-96 are that it has a very fast run time (on the order of minutes) and has been shown to be of similar accuracy as other deterministic and Monte Carlo codes when considering dose [2, 3, 4]. The 2010 version of HZETRN has updated its treatment of secondary neutrons and thus has improved its accuracy over previous versions. In this paper, the Linear Energy Transfer (LET) spectra are of interest rather than the total ionizing dose. Therefore, the LET spectra output from HZETRN 2010 will be compared with the FLUKA and in-flight data to validate HZETRN 2010 as a computational tool for SEE qualification by analysis. Furthermore, extrapolation of these data to interplanetary environments at 1 AU will be investigated to determine whether HZETRN 2010 can be used successfully and confidently for deep space mission analyses.

Rojdev, Kristina↗
DOE OSTI2021

Calibration of the Diffusivity Predictions of Centipede Using Approximate Bayesian Computation and Applications in Nyx (Engineering Scale) and Xolotl-MARMOT (Meso-Scale) Simulations

Fission gas evolution and release in UO 2 nuclear fuel are important fuel performance metrics and occur in several distinct stages: 1) nucleation, growth and resolution of intra-granular bubbles, 2) diffusion to grain boundaries and 3) nucleation and growth of bubbles at grain boundaries, which eventually form a connected network (percolation) enabling release of gas from grain boundaries through connections to triple junctions, grain edges or free surfaces. The NE-SciDAC project is developing several computational tools to model this problem, which are connected in a hierarchical multi-scale framework. The information transfer in the multi-scale framework is a critical step that, in addition to best-estimates, should include uncertainty quantification. Despite taking a first-principles multi-scale approach, there is a need to perform parameter calibration to ensure consistency with available experimental data. In the present study, uncertainty quantification (UQ) and parameter calibration is demonstrated for one of the lower length scale codes in the multi-scale framework (Centipede) and then the results, including instances of the propagated uncertainties, are used in other codes within the framework, specifically Nyx and Xolotl-MARMOT. We calibrated the model parameters in Centipede, a computer code used to predict diffusivities of uranium (U) and xenon (Xe) in the context of the simulation of fission gas in uranium oxide (UO 2 ) nuclear fuel. The Centipede code depends on 183 parameters, all of which are subject to uncertainty. The three data sets used in our calibration effort are taken from the literature. This data is available as a set of measurements, including measurement errors. Our goal is to calibrate a statistical model that predicts both the value of the measurement and the uncertainty associated with the measurement. We perform a Bayesian calibration of the model parameters using a dedicated approximate Bayesian computation (ABC) likelihood function. To avoid excessive computational costs, we replace the expensive Centipede simulation code by a higher-order surrogate model, constructed using only the 9 most important parameters. These important parameters are identified by a preliminary global sensitivity analysis (GSA) study. Among the important parameters are T0 (the temperature at which UO 2 is perfectly stoichiometric) and Hf_pO2 (the temperature dependence of the oxygen (O) partial pressure) that should be considered as operating conditions to be estimated along with the other parameters. We consider two different cases: one where we define one set of these operating conditions for all data sets, and one where we define distinct operating condition parameters for each data set. The Xe diffusivities predicted by the latter case show distinct features that could not be observed in the former. Next, we use the diffusivity predictions by Centipede as input to Nyx, a reduced order fuel performance code focused on gas behavior alone, in order to estimate quantities associated with inter-granular bubble formation at conditions specified by the experiments. Finally, the diffusivities obtained from the calibrated Centipede runs were used in coupled Xolotl-MARMOT simulations of intra- and inter-granular gas evolution. The results are compared to simulations using the baseline diffusivities from Turnbull et al.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1997

The Reduction of Ducted Fan Engine Noise Via A Boundary Integral Equation Method

The development of a Boundary Integral Equation Method (BIEM) for the prediction of ducted fan engine noise is discussed. The method is motivated by the need for an efficient and versatile computational tool to assist in parametric noise reduction studies. In this research, the work in reference 1 was extended to include passive noise control treatment on the duct interior. The BEM considers the scattering of incident sound generated by spinning point thrust dipoles in a uniform flow field by a thin cylindrical duct. The acoustic field is written as a superposition of spinning modes. Modal coefficients of acoustic pressure are calculated term by term. The BEM theoretical framework is based on Helmholtz potential theory. A boundary value problem is converted to a boundary integral equation formulation with unknown single and double layer densities on the duct wall. After solving for the unknown densities, the acoustic field is easily calculated. The main feature of the BIEM is the ability to compute any portion of the sound field without the need to compute the entire field. Other noise prediction methods such as CFD and Finite Element methods lack this property. Additional BIEM attributes include versatility, ease of use, rapid noise predictions, coupling of propagation and radiation both forward and aft, implementable on midrange personal computers, and valid over a wide range of frequencies.

Tweed, J.↗
DOE OSTI2025

HFIR Activity Workbook Generator (HAWK) User Guide

The HFIR Activity WorkbooK generator (HAWK) is a Python code that automates and streamlines the activity calculation of samples after irradiation in the High Flux Isotope Reactor (HFIR). HAWK’s results provide estimates of the activity and nuclide inventory of irradiated specimens before they are moved to hot cell facilities, where they undergo post-irradiation examination. The samples’ activity results guide the packing of shipping containers and inform the accountable inventories for the hot cell facilities. The toolkit was originally developed by Charles Daily, a former R&D staff member at Oak Ridge National Laboratory (ORNL). As of May 2025, HAWK is developed by the Radiation Transport & HPC Methods Group (Nuclear Energy and Fuel Cycle Division) at ORNL. Figure 1 presents HAWK’s workflow. To use HAWK, users need to: 1. Develop an Excel input workbook (i.e., XLSX extension) containing data from the experiment’s materials, irradiation history (cycles), and irradiation positions. 2. Make minor edits to an existing template JSON file (i.e., auxiliary_data.JSON) and to the Python driver. The driver sets the necessary environment variables, defines the material compositions, and ultimately calls HAWK. Once configured, HAWK runs the Oak Ridge Isotope Generation code (ORIGEN) to calculate the masses, activities, and heat load at the end of irradiation for each isotope in the specimen. ORIGEN is part of SCALE, ORNL’s in-house computational tool for performing nuclear safety and design calculations. Following this step, HAWK postprocesses the results and generates three output workbooks summarizing the activity calculations.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS2002

A Three-Dimensional Parallel Time-Accurate Turbopump Simulation Procedure Using Overset Grid System

The objective of the current effort is to provide a computational framework for design and analysis of the entire fuel supply system of a liquid rocket engine, including high-fidelity unsteady turbopump flow analysis. This capability is needed to support the design of pump sub-systems for advanced space transportation vehicles that are likely to involve liquid propulsion systems. To date, computational tools for design/analysis of turbopump flows are based on relatively lower fidelity methods. An unsteady, three-dimensional viscous flow analysis tool involving stationary and rotational components for the entire turbopump assembly has not been available for real-world engineering applications. The present effort provides developers with information such as transient flow phenomena at start up, and nonuniform inflows, and will eventually impact on system vibration and structures. In the proposed paper, the progress toward the capability of complete simulation of the turbo-pump for a liquid rocket engine is reported. The Space Shuttle Main Engine (SSME) turbo-pump is used as a test case for evaluation of the hybrid MPI/Open-MP and MLP versions of the INS3D code. CAD to solution auto-scripting capability is being developed for turbopump applications. The relative motion of the grid systems for the rotor-stator interaction was obtained using overset grid techniques. Unsteady computations for the SSME turbo-pump, which contains 114 zones with 34.5 million grid points, are carried out on Origin 3000 systems at NASA Ames Research Center. Results from these time-accurate simulations with moving boundary capability are presented along with the performance of parallel versions of the code.

Kiris, Cetin↗
DOE OSTI2021

CERES: CRISPR Engineering for the Rapid Enhancement of Strains

Previous strain development efforts for cyanobacteria have failed to achieve the necessary productivities needed to support economic biofuel production. We proposed to develop CRISPR Engineering for Rapid Enhancement of Strains (CERES). We developed genetic and computational tools to enable future high-throughput screening of CRISPR interference (CRISPRi) libraries in the cyanobacterium Synechococcus sp. PCC 7002, including: (1) Operon- SEQer: an ensemble of algorithms for predicting operon pairs using RNA-seq data, (2) experimental characterization and machine learning prediction of gRNA design rules for CRISPRi, and (3) a shuttle vector for gene expression. These tools lay the foundation for CRISPR library screening to develop cyanobacterial strains that are optimized for growth or metabolite production under a wide range of environmental conditions. The optimization of cyanobacterial strains will directly advance U.S. energy and climate security by enabling domestic biofuel production while simultaneously mitigating atmospheric greenhouse gases through photoautotrophic fixation of carbon dioxide.

09 BIOMASS FUELS↗
NASA NTRS2001

Time-Dependent Simulations of Turbopump Flows

The objective of the current effort is to provide a computational framework for design and analysis of the entire fuel supply system of a liquid rocket engine, including high-fidelity unsteady turbopump flow analysis. This capability is needed to support the design of pump sub-systems for advanced space transportation vehicles that are likely to involve liquid propulsion systems. To date, computational tools for design/analysis of turbopump flows are based on relatively lower fidelity methods. An unsteady, three-dimensional viscous flow analysis tool involving stationary and rotational components for the entire turbopump assembly has not been available for real-world engineering applications. The present effort will provide developers with information such as transient flow phenomena at start up, impact of non-uniform inflows, system vibration and impact on the structure. In the proposed paper, the progress toward the capability of complete simulation of the turbo-pump for a liquid rocket engine is reported. The Space Shuttle Main Engine (SSME) turbo-pump is used as a test case for evaluation of the hybrid MPI/Open-MP and MLP versions of the INS3D code. The relative motion of the grid systems for the rotor-stator interaction was obtained using overset grid techniques. Time-accuracy of the scheme has been evaluated with simple test cases. Unsteady computations for the SSME turbo-pump, which contains 114 zones with 34.5 million grid points, are carried out on Origin 2000 systems at NASA Ames Research Center. Results from these time-accurate simulations with moving boundary capability will be presented along with the performance of parallel versions of the code.

Kris, Cetin C.↗