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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
NASA NTRS2023

Lessons Learned From Evaluation and Mitigation of Space Charging Threat Due to Use of Isolated (Hybrid) Bearings on the Pace Ocean Color Instrument

A high precision, high resolution Ocean Color Instrument (OCI) was developed for the Plankton, Aerosol, Cloud ocean Ecosystem (PACE) mission which required the use of electrically isolated Hybrid Bearings (silicon nitride balls). While desirable for technical performance of the instrument, this application caused portions of the instrument to become electrically isolated and come under threat of space charging effects from charged particles and the resultant differential charging. An evaluation of the environment, susceptibility of the components, such as bearings and electronics, and mitigation strategies were performed. As part of that process, simulations of the charging environment, analysis of internal mechanism charging and prediction of most likely discharge paths, testing of the bearings for susceptibility as well as resulting damage were performed and analyzed. Additionally, a novel method to deal with charging was developed. Considerations for dealing with electrically isolated mechanisms, results of the above-mentioned efforts as well as lessons learned are presented.

space charging↗
NASA NTRSDate not supplied

An Overview of Combined CFD and Material Response Simulations of Arcjet Experiments in Support of the Mars Sample Return Earth Entry System

This presentation will also include a top-level overview of the CFD/material response arcjet simulation process. A discussion will be made on the best-practices for running CFD solutions of arcjet experiments including how to determine the inflow conditions for the CFD solution from the arc heater settings. The required inputs to the material response solver will be presented, as well as a discussion of how they can be extracted from the CFD solution. Grid requirements for both the CFD and material response solver will be explored.

Thermal protection↗
DOE OSTI2021

Economic and Environmental Assessment of Biological Conversions of Agile BioFoundry (ABF) Bio-Derived Chemicals

Bio-derived chemicals are an essential part of the growing bioeconomy. They possess the potential to boost a new domestic bioproduct industry, improve the sustainability of integrated biomanufacturing, and reduce U.S. dependence on fossil energy. The Agile BioFoundry (ABF) consortium, a Department of Energy (DOE)-sponsored collaboration, is investigating biobased pathways to produce advantaged products including advanced biofuels, fuel intermediates, and bioproducts. ABF is integrating advanced computational tools for biological engineering, process design and data analysis, and economic/sustainability modeling tools into a comprehensive and dynamic platform for biomanufacturing of microbes and using them to produce key metabolic intermediates or beachhead molecules which may be derivatized into several distinct bioproducts of industrial interest. In this presentation, we first discuss a methodology to select a single exemplar product molecule to represent each beachhead pathway based on similarities with other end-molecule options (yields/titers/rates, fermentation operation mode, oxygen requirements, general separations challenges, etc.), in order to maintain a reasonable number of cases for rigorous process simulation. We then use techno-economic analysis (TEA) and life-cycle analysis (LCA) to highlight sensitivities and trends around economic performance and environmental footprint, reflecting examples for two selected ABF technology pathways to bio-derived chemicals: 1) adipic acid production via muconic acid fermentation from mixed sugars with Pseudomonas putida and 2) cineole via geranyl diphosphate with Rhodosporidium toruloides. We present multi-variable scan plots highlighting key drivers on costs and greenhouse gas emissions in order to identify the parameter space in which each pathway could ultimately achieve economic and environmental sustainability meeting or exceeding commodity product benchmarks, thus prioritizing future R&D focus areas.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Computational Fermi Level Engineering and Doping-Type Conversion of Ga2O3 Via Three-Step Processing

Ga2O3 is being actively explored for power electronics, and other applications due to its ultra- wide bandgap and low projected fabrication cost of high-quality crystals. N-type doping of Ga2O3 can be achieved and tuned, but p-type doping faces fundamental obstacles. Successful engineering of Ga2O3 based devices requires critical control of doping density, Fermi level position, providing opportunities for predictive process simulation. We use first-principles defect equilibrium calculations to simulate a 3-step growth- annealing-quench protocol for hydrogen assisted Mg doping in Ga2O3, taking into account the hydrogen- oxygen-water gas phase equilibrium. We predict type conversion to a net p-type regime following O-rich annealing after growth under reducing conditions in the presence of H2. We show that there is an optimal temperature that maximizes the net acceptor density during the equilibrium annealing step for a given Mg doping level. Quenching of non-equilibrium annealed samples then results in a Fermi level EF below mid-gap down to about EV +1.5 eV, creating a significant number of uncompensated neutral MgGa0 acceptors. This type converted Ga2O3 can create significant built-in field in a p-n junction with an adjoining n-type material and could enable vertical MOSFETs.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,M↗
DOE OSTI2021

Integrated system failure analysis software toolchain (IS-FAST)

Systems and methods are provided for generating faults and analyzing fault propagation and its effects. Starting from the ontologies of components, functions, flows, and faults, systems and methods are provided that describe, generate and track faults in a computer system across multiple domains throughout design and/or development. In order to construct the system and fault models, a series of concepts is introduced in the form of ontologies and their dependencies. An investigation is performed into the faults, including their type, cause, life-cycle aspects, and effect. Principles and rules are created to generate various faults based on system configurations. After the modeling process, a simulation engine is described to execute actions and simulate the process of fault generation and propagation. As a result, fault paths that impact components and functions can be obtained.

Diao, Xiaoxu↗
DOE OSTI2024

Recovery of valuable metals from electronic waste using a novel ammonia-based hydrometallurgical process

The growing quantity of waste electrical and electronic equipment (WEEE), also known as electronic waste (E-waste), has been an area of growing public concern. The abundance of valuable metals contained in waste printed circuit boards (WPCBs) has made it a promising secondary resource, especially for Cu and Au. Although the recovery of metals from WPCBs via hydrometallurgical routes has been studied extensively over the past 20 years, most of the research has been limited in the laboratory. In current hydrometallurgical processes, strong acids and expensive oxidizers are often used to ensure a high recovery of metals without considering the sustainability aspects of the environment and economics. To improve upon current hydrometallurgical offerings, the current study seeks to develop an energy-saving, environmentally friendly, economic and sustainable process to efficiently recover the valuable metals from real-world end-of-life WPCBs. The new contributions presented in this study are 1) design and evaluation of a comprehensive hydrometallurgical flowsheet; 2) employment of real end-of-life PCBs as feed materials in an investigation on Cu-NH3 leaching kinetics; 3) further application of kinetic model on a counter flow process simulation; and 4) evaluation of the influences by co-existing metals in Au-S2O3 leaching and recommendation for favorable leaching conditions.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

Multicriteria-Based Selection of Microalgae Biorefineries: Biomass Composition Defines the Most Suitable Product Portfolios

The supply of microalgae-derived biofuels and bioproducts will be vital in a global-scale bioeconomy. As the diversity of microalgae strains and their compositional plasticity may yield a wide array of products of market interest, the design of effective biorefineries is a central aspect in the path to making microalgae-based products available in the market. In this way, the conversion of microalgae biomass should be planned to employ mature technologies, while maximizing economic and environmental benefits obtained from a diverse product portfolio. This study applied sequential, hybrid Multicriteria Decision Analyses (MCDA) to aid the decision-making process of outlining the most suitable biorefining pathways for specific compositional profiles. For this, the methodology simultaneously considered multiple technical, economic, and environmental criteria, such as market aspects for the main algae-derived products, potential reduction in greenhouse gas (GHG) emissions provided by the biobased alternatives, and technology readiness level of conversion routes, among others. The framework was tested using productivity and compositional data for 13 high-productivity summer strains cultivated under varying nutrient availability. The analysis pointed to compositional profile being a key driver in defining the core biorefining strategy of algae biomass, with lipid-to-carbohydrate ratios higher than roughly 1 warranting the preferential processing of lipids into hydrocarbon fuels with the remainder of the algae biomass compounds being sent to higher-value applications, such as carboxylic acids and renewable thermoplastic substitutes. An in-depth process simulation, techno-economic assessment (TEA), and life-cycle analysis (LCA) effort was carried out as a closing step to corroborate the results stemming from the proposed framework. This study validates the use of MCDAs as a screening method prior to implementing more time-consuming analysis techniques and makes a compelling case for this approach as a product selection tool on a wide range of algae species, thus helping establish species-agnostic (but composition-driven) biorefineries.

biofuels↗
NASA NTRS1989

Quantitative computer simulations of extraterrestrial processing operations

The automation of a small, solid propellant mixer was studied. Temperature control is under investigation. A numerical simulation of the system is under development and will be tested using different control options. Control system hardware is currently being put into place. The construction of mathematical models and simulation techniques for understanding various engineering processes is also studied. Computer graphics packages were utilized for better visualization of the simulation results. The mechanical mixing of propellants is examined. Simulation of the mixing process is being done to study how one can control for chaotic behavior to meet specified mixing requirements. An experimental mixing chamber is also being built. It will allow visual tracking of particles under mixing. The experimental unit will be used to test ideas from chaos theory, as well as to verify simulation results. This project has applications to extraterrestrial propellant quality and reliability.

Vincent, T. L.↗
NASA NTRS1972

Laboratory simulation of organic geochemical processes.

Discussion of laboratory simulations that are important to organic geochemistry in that they provide direct evidence relating to geochemical cycles involving carbon. Reviewed processes and experiments include reactions occurring in the geosphere, particularly, short-term diagenesis of biolipids and organochlorine pesticides in estuarine muds, as well as maturation of organic matter in ancient sediments.

Eglinton, G.↗
NASA NTRS1994

Simulation and data processing of GOMOS measurements

In this paper the data simulation and data inversion studies for stellar occultation measurements are discussed. The specific application is the Global Ozone Monitoring by Occultation of Stars (GOMOS) instrument which has been proposed for the first European Platform, Polar Orbiting Earth Mission (POEM-1).

Kyrola, E.↗
NASA NTRS2008

Simulation of Stochastic Processes by Coupled ODE-PDE

A document discusses the emergence of randomness in solutions of coupled, fully deterministic ODE-PDE (ordinary differential equations-partial differential equations) due to failure of the Lipschitz condition as a new phenomenon. It is possible to exploit the special properties of ordinary differential equations (represented by an arbitrarily chosen, dynamical system) coupled with the corresponding Liouville equations (used to describe the evolution of initial uncertainties in terms of joint probability distribution) in order to simulate stochastic processes with the proscribed probability distributions. The important advantage of the proposed approach is that the simulation does not require a random-number generator.

Zak, Michail↗
DOE OSTI2025

Quantum Simulation of Molecular Dynamics Processes─A Benchmark Study Using a Classical Simulator and Present-Day Quantum Hardware

Here, we explore how the fundamental problems in quantum molecular dynamics can be modeled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes propagation of a free wave packet, vibration of a harmonic oscillator, and tunneling through a barrier. Each of these problems starts with the initial wave packet setup. Although Qiskit provides a general method for initializing wave functions, in most cases it generates deep quantum circuits. While these circuits perform well on noiseless simulators, they suffer from excessive noise on quantum hardware. To overcome this issue, we designed a shallower quantum circuit for preparing a Gaussian-like initial wave packet, which improves the performance of real hardware. Next, quantum circuits are implemented to apply the kinetic and potential energy operators for the evolution of a wave function over time. The results of our modeling on classical emulators of quantum hardware agree perfectly with the results obtained using the traditional (classical) methods. This serves as a benchmark and demonstrates that the quantum algorithms and Qiskit codes we developed are accurate. However, the results obtained on the actual quantum hardware available today, such as IBM’s superconducting qubits and IonQ’s trapped ions, indicate large discrepancies due to hardware limitations. This work highlights both the potential and challenges of using quantum computers to solve fundamental quantum molecular dynamics problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Propagation of statistical uncertainties of Skyrme mass models to simulations of r -process nucleosynthesis

Uncertainties in nuclear models have a major impact on simulations that aim at understanding the origin of heavy elements in the universe through the rapid neutron capture process ( r process) of nucleosynthesis. Within the framework of the nuclear density functional theory, we use results of Bayesian statistical analysis to propagate uncertainties in the parameters of energy density functionals to the predicted r -process abundance pattern, by way not only of the nuclear masses but also through the influence of the masses on β -decay and neutron capture rates. We point out the importance of the nonequilibrium end stage of the r process in determining the width of the resulting abundance pattern uncertainty bands. We additionally make the first identifications of specific parameters of Skyrme-like energy density functionals which show tentative correlations with particular aspects of the r -process abundance pattern. While previous studies have explored the reduction in the abundance pattern uncertainties due to anticipated new measurements of neutron-rich nuclei, here we point out that an even larger reduction will occur when these new measurements are used to reduce the uncertainty of model predictions of masses, which are then propagated through to the abundance pattern. We make a quantitative prediction for how large this reduction will be.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Subsetted model output for process-tendency-related variables from a LASSO-CACTI WRF simulation

Process-tendency-related model output, mostly for the Thompson microphysics scheme (when used), from a Weather Research and Forecasting (WRF) simulation from the Large-Eddy Simulation (LES) Atmospheric Radiation Measurement (ARM) Symbiotic Simulation and Observation (LASSO) deep-convection scenario for the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign. The LASSO-CACTI simulations span grid spacings from 7.5 km to 100 m for convection near the Sierras de Córdoba mountain range, roughly centered on the ARM Mobile Facility. More information can be found at https://www.arm.gov/capabilities/modeling/lasso. This version of the output is a collection of variables subsetted from the raw WRF output to reduce the file overhead for users not needing the full raw dataset. The subset files are in netCDF format with the height-based variables on the raw, model eta levels.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

The Application of an Evolutionary Programming Process to a Simulation of the ETEX Large-Scale Airborne Dispersion Experiment

Abstract Airborne tracer simulations are typically performed using a dispersion model driven by a high-resolution meteorological model. Besides solving the dynamic equations of momentum, heat, and moisture on the resolved model grid, mesoscale models must account for subgrid-scale fluxes and other unresolved processes. These are estimated through parameterization schemes of eddy diffusion, convection, and surface interactions, and they make use of prescribed parameters set by the user. Such “free” model parameters are often poorly constrained, and a range of plausible values exists for each. Evolutionary programming (EP) is a process to improve the selection of the parameters. A population of simulations is first run with a different set of parameter values for each member, and the member judged most accurate is selected as the “parent” of a new “generation.” After a number of iterations, the simulations should approach a configuration that is best adapted to the atmospheric conditions. We apply the EP process to simulate the first release of the 1994 European Tracer Experiment (ETEX) project, which comprised two experiments in which a tracer was released in western France and sampled by an observing network. The EP process is used to improve a simulation of the RAMS mesoscale weather model, with weather data collected during ETEX being used to “score” the individual members according to how well each simulation matches the observations. The meteorological simulations from before and after application of the EP process are each used to force a dispersion model to create a simulation of the ETEX release, and substantial improvement is observed when these are validated against sampled tracer concentrations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Simulation of DWPF Chemical Process Cell Using a Reaction Calorimeter

The Defense Waste Processing Facility (DWPF) converts liquid radioactive waste into glass using a Sludge Receipt Adjustment Tank (SRAT) and Slurry Mix Evaporator (SME) in addition to other processes. The SRAT and SME processes can be simulated on a small-scale using the Mettler-Toledo Reaction Calorimeter (RC1). This equipment is able to automate the execution and monitoring of experiments involving nonradioactive chemical simulants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗