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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Reactor Network Analysis with Various Reaction Mechanisms to Investigate Hydrogen vs. Methane Fuel at Varying Flame Temperatures with Experimental Data

Emissions data were evaluated for a set of test hardware that adapts Collins Aerospace’s aeroengine liquid fueled injector technology to a ground-based turbine. The hardware was specifically developed to operate on 100% hydrogen; however it has the ability to operate on both pure methane and hydrogen and mixtures in between. 16 injector configurations and seven factors (air split, fuel and air swirl, pressure drop, preheat temperature, fuel composition, and flame temperature) were investigated based on a Box Behnken statistical model. Of the 16, configuration 3 was selected for further discussion being in the middle of the statistical design space. A chemical reactor network was developed based on the experimental data obtained and was assessed with three different mechanisms: GRI Mech 3.0, UCSD, and Galway. All factors were held constant except the fuel composition to directly compare chemical pathways for methane and hydrogen. This study was conducted across different flame temperatures of 1500K, 1675K, and 1850K for both hydrogen and methane. Additional lower flame temperatures of 1100K and 1300K were evaluated for hydrogen. Moreover, results for fully premixed and non-premixed results were compared to obtain information on the implications of mixedness on emissions. These results were compared with the Leonard and Stegmaier plot for methane and a similar plot was constructed for hydrogen.

08 HYDROGEN↗
DOE OSTI2023

COMPUTATIONAL MODELING OF IGNITION AND PREMIXED FLAME PROPAGATION INITIATED BY A PRE-CHAMBER TURBULENT JET

Addressing the pressing need for reduced carbon emissions, Turbulent Jet Ignition (TJI) emerges as a promising technology for ultra-lean combustion, offering enhanced thermal efficiencies and minimized cyclic variability in spark-ignited engines. To facilitate rapid testing and integration of this technology, a robust computational modeling framework is crucial. This study delves into the predictive capabilities of computational models for main-chamber ignition and premixed flame propagation using a single-cycle TJI rig measured by Biswas et al. (Applied Thermal Engineering, vol 106, 2016). Employing an open-source compressible flow simulation solver with Large Eddy Simulation (LES) for turbulence modeling, the investigation integrates the conventional Laminar Finite Rate Chemistry (LFRC) model alongside the transported Probability Density Method (PDF) for turbulence-chemistry interaction. A fully-consistent Eulerian Monte-Carlo Fields (EMCF) method is utilized to approximate the transported PDF, while Interaction by Exchange with Mean is employed to close micro-mixing terms in stochastic differential equations. A reduced chemical reaction mechanism with 21 species and 84 reactions (DRM-19) is used for solving chemical kinetics, and a double Gaussian energy deposition model is used to approximate the spark ignition in the pre-chamber. An unstructured O-grid mesh with 0.3 million cells in the prechamber and 1 million cells in the main chamber is employed. Results are divided into two phases: pre-chamber initialization and full TJI simulations. Validation of the predicted pre-chamber flame propagation and the lean ignition in the main-chamber is carried out by using available experimental data. Under quiescent conditions, both the LFRC and transported PDF methods largely underestimate the flame speed and subsequent pressure growth in the pre-chamber. A linear momentum forcing technique is applied to investigate the impact of initial turbulence in the pre-chamber, demonstrating a notable influence on flame propagation. Fine-tuning of the forcing coefficient reproduces the sudden pressure growth observed in the experiment. The experimentally validated pre-chamber simulation serves as the initial condition for the full TJI simulations. It is found that the LFRC model fails to predict lean-ignition in the main-chamber, resulting in a misfiring event. Incorporation of turbulence-chemistry interaction using the transported PDF method substantially improves the prediction of the ignition event in the main-chamber, achieving fair qualitative agreement and quantitative validation of combustion parameters within ±10% of the reported experimental data. The rich simulation results consisting of a full set of statistical description of the thermo-chemical states enable us to gain deep insights into the ignition mechanisms in the main chamber, which is limited when done experimentally. A novel dual ignition phenomenon is revealed in the TJI rig for the first time. Initially, a primary ignition kernel is formed at a downstream location which eventually detaches from the main jet. As the jet momentum decreases, a secondary ignition event follows, this time at a more upstream location which eventually combines with the primary ignition kernel to form a single connected flame front. Investigation of these ignition sequences in chemical composition space reveal distinct differences between the two. The primary ignition event in the main-chamber is followed by a large concentration of active radicals from the pre-chamber jet, accelerating the chain-branching steps, characterizing what has been referred to as flame ignition. In contrast, the secondary ignition occurs in the absence of active radicals in the pre-chamber jet, hence characterized as jet ignition. Further analysis of the effect of pre-chamber jet characteristics on lean ignition in the main-chamber is conducted by setting up cases with different initial pressure ratios (por) between the two chambers, a non-dimensional parameter, ranging from 1.2 to 3.2. As the initial pressure ratio increases, jet momentum increases, with dual ignition observed in cases above por= 2.2. Case with por= 3.2 lead to misfiring. The effect of ignition sequence on global combustion characteristics of TJI is analyzed. Dual ignition events lead to non-monotonicity in combustion characteristics such as global reaction progress variable, flame penetration, and global heat release rate. In dual ignition events, although the rate of fuel consumption and global heat release rate is initially lower, the secondary ignition leads to a sudden increase in flame surface area, resulting in a sudden jump and promoting the overall performance of the TJI system.

42 ENGINEERING↗
DOE OSTI2021

Identification of bioprivileged molecules: expansion of a computational approach to broader molecular space

As interest in biobased chemicals grows, and their application space expands, computational tools to navigate molecule space as a complement to experimental approaches are imperative. This work expands upon previous work that identified candidate bioprivileged molecules from the C 6 H x O y (C6) subspace. It refines the framework that was developed previously to better refine the molecules according to their biological origin and applies it to three new subspaces of chemical structure: C 4 H x O y (C4), C 5 H x O y (C5), and C 7 H x O y (C7). For C5 and C7, roughly the top 100 bioprivileged candidates were identified, and the enhanced framework was applied to recast slightly the previous list of the top 100 C6 molecules. In addition, all top candidates were analyzed for their key functional moieties using a random forest model, and this algorithm was applied to compare the functional group space occupied by bioprivileged molecules of various databases of molecules with a focus on evaluating how closely the molecules were aligned with those known to biology. Furthermore, with the present work's focus on automation and data science principles, the framework can be easily expanded to include other chemical formulae to screen for bioprivileged candidates. As a result, this in turn facilitates the retrosynthesis process inherent in the framework to identify those bioprivileged intermediates in other subspaces that lead to target molecules.

42 ENGINEERING↗
NASA NTRS2018

Why Space Technology Needs More Non-Traditional Chemical Engineers – From the Perspective of a NASA Chemical Engineering Student

Final document is attached. With planetary missions and deep space gateway on the horizon, humankind is entering a new era of space exploration. Manned mission durations will be longer than any previous flight, resupply capabilities are limited, and system robustness is more imperative than ever. Traditional space systems, especially in the realm of carbon dioxide removal and water remediation, are large in size, mass, energy consumption, and number of mechanical moving parts prone to failure. Non-traditional space exploration needs non-traditional technology solutions. Organizational psychologist Adam Grant is well-known for his studies on originality and how non-conformists can move the world. In the words of Adam Grant, "to become original, you have to try something new, which means accepting some measure of risk." As chemical engineers, we shouldn't let that measure of risk stop us from considering ingenious technology. As a part of the new generation of engineers at NASA, I believe we need a paradigm shift in space technology for this new era of exploration.

Rogers, Tanya↗
NASA NTRS2005

Spacecraft Chemical Propulsion Systems at NASA's Marshall Space Flight Center: Heritage and Capabilities

NASA Marshall Space Flight Center (MSFC) is well known for its contributions to large ascent propulsion systems such as the Saturn V and the Space Shuttle. This paper highlights a lesser known but equally rich side of MSFC - its heritage in spacecraft chemical propulsion systems and its current capabilities for in-space propulsion system development and chemical propulsion research. The historical narrative describes the efforts associated with developing upper-stage main propulsion systems such as the Saturn S-IVB as well as orbital maneuvering and reaction control systems such as the S-IVB auxiliary propulsion system, the Skylab thruster attitude control system, and many more recent activities such as Chandra, the Demonstration of Automated Rendezvous Technology, X-37, the X-38 de-orbit propulsion system, the Interim Control Module, the US Propulsion Module, and several technology development activities. Also discussed are MSFC chemical propulsion research capabilities, along with near- and long-term technology challenges to which MSFC research and system development competencies are relevant.

McRight, Patrick S.↗
DOE OSTI2025

A Variational Autoencoder Model Toward Molecular Structure Representation Learning of Fuels

Here, in this work, a Variational Autoencoder (VAE)-based data-driven modeling framework is developed with the overarching goal of enabling fuel design. The VAE model is trained on a large dataset with several chemical species to learn a compressed latent space molecular representation. Chemical structure in the form of Simplified Molecular Input Line Entry System (SMILES) string is fed as input, encoded into the VAE latent space, and decoded back to the SMILES string using Long Short-Term Memory (LSTM) networks. Complexities of the VAE training loss function are thoroughly examined by varying the weightage (beta (𝜷) parameter) of the latent space regularization term, thereby assessing the balance between reconstruction accuracy and validity, and focusing on both accurate molecular structure reconstruction and latent space consistency. Two different strategies for 𝜷 variation are evaluated: linear annealing and cyclic annealing. In addition, the impact of total correlation adjustment and hierarchical priors is also studied with regard to the balance between reconstruction fidelity and latent space regularization, and potential issues such as posterior collapse, over-regularization, and poor disentanglement of latent variables. Overall, the best performance of the model is achieved with hierarchical priors and incrementally increasing 𝜷 from 0 to a threshold value of 0.25 over 75 epochs. The generative VAE model can be readily coupled with Quantitative Structure–Property Relationship (QSPR) analysis to develop an integrated end-to-end framework for fuel-property prediction and molecular design of novel promising fuels.

fuel design↗
NASA NTRS1990

Generation rates and chemical compositions of waste streams in a typical crewed space habitat

A judicious compilation of generation rates and chemical compositions of potential waste feed streams in a typical crewed space habitat was made in connection with the waste-management aspect of NASA's Physical/Chemical Closed-Loop Life Support Program. Waste composition definitions are needed for the design of waste-processing technologies involved in closing major life support functions in future long-duration human space missions. Tables of data for the constituents and chemical formulas of the following waste streams are presented and discussed: human urine, feces, hygiene (laundry and shower) water, cleansing agents, trash, humidity condensate, dried sweat, and trace contaminants. Tables of data on dust generation and pH values of the different waste streams are also presented and discussed.

Wydeven, Theodore↗
NASA NTRS2006

Intelligent Chemical Sensor Systems for In-space Safety Applications

Future in-space and lunar operations will require significantly improved monitoring and Integrated System Health Management (ISHM) throughout the mission. In particular, the monitoring of chemical species is an important component of an overall monitoring system for space vehicles and operations. For example, in leak monitoring of propulsion systems during launch, inspace, and on lunar surfaces, detection of low concentrations of hydrogen and other fuels is important to avoid explosive conditions that could harm personnel and damage the vehicle. Dependable vehicle operation also depends on the timely and accurate measurement of these leaks. Thus, the development of a sensor array to determine the concentration of fuels such as hydrogen, hydrocarbons, or hydrazine as well as oxygen is necessary. Work has been on-going to develop an integrated smart leak detection system based on miniaturized sensors to detect hydrogen, hydrocarbons, or hydrazine, and oxygen. The approach is to implement Microelectromechanical Systems (MEMS) based sensors incorporated with signal conditioning electronics, power, data storage, and telemetry enabling intelligent systems. The final sensor system will be self-contained with a surface area comparable to a postage stamp. This paper discusses the development of this "Lick and Stick" leak detection system and it s application to In-Space Transportation and other Exploration applications.

Hunter, G. W.↗
NASA NTRS2005

Microbiological Characterization and Concerns of the International Space Station Internal Active Thermal Control System

Since January 1999, the chemical the International Space Station Thermal Control System (IATCS) and microbial state of (ISS) Internal Active fluid has been monitored by analysis of samples returned to Earth. Key chemical parameters have changed over time, including a drop in pH from the specified 9.5 +/- 0.5 ta = 58.4, an increase in the level of total inorganic carbon (TIC), total organic carbon (TOC) and dissolved nickel (Ni) in the fluid, and a decrease in the phosphate (PO,) level. In addition, silver (AS) ion levels in the fluid decreased rapidly as Ag deposited on internal metallic surfaces of the system. The lack of available Ag ions coupled with changes in the fluid chemistry has resulted in a favorable environment for microbial growth. Counts of heterotrophic bacteria have increased from less than 10 colony-forming units (CFUs)/l00 mL to l0(exp 6) to l0(exp 7) CFUs/100 mL. The increase of the microbial population is of concern because uncontrolled microbiological growth in the IATCS can contribute to deterioration in the performance of critical components within the system and potentially impact human health if opportunistic pathogens become established and escape into the cabin atmosphere. Micro-organisms can potentially degrade the coolant chemistry; attach to surfaces and form biofilms; lead to biofouling of filters, tubing, and pumps; decrease flow rates; reduce heat transfer; initiate and accelerate corrosion; and enhance mineral scale formation. The micro- biological data from the ISS IATCS fluid, and approaches to addressing the concerns, are summarized in this paper.

Roman, Monsi C.↗
NASA NTRS2017

Analyzing the Chemical and Spectral Effects of Pulsed Laser Irradiation to Simulate Space Weathering of a Carbonaceous Chondrite

Space weathering processes alter the chemical composition, microstructure, and spectral characteristics of material on the surfaces of airless bodies. The mechanisms driving space weathering include solar wind irradiation and the melting, vaporization and recondensation effects associated with micrometeorite impacts e.g., [1]. While much work has been done to understand space weathering of lunar and ordinary chondritic materials, the effects of these processes on hydrated carbonaceous chondrites is poorly understood. Analysis of space weathering of carbonaceous materials will be critical for understanding the nature of samples returned by upcoming missions targeting primitive, organic-rich bodies (e.g., OSIRIS-REx and Hayabusa 2). Recent experiments have shown the spectral properties of carbonaceous materials and associated minerals are altered by simulated weathering events e.g., [2-5]. However, the resulting type of alteration i.e., reddening vs. bluing of the reflectance spectrum, is not consistent across all experiments [2-5]. In addition, the microstructural and crystal chemical effects of many of these experiments have not been well characterized, making it difficult to attribute spectral changes to specific mineralogical or chemical changes in the samples. Here we report results of a pulsed laser irradiation experiment on a chip of the Murchison CM2 carbonaceous chondrite to simulate micrometeorite impact processing.

Thompson, M. S.↗
NASA NTRS1991

Space R/T base: Propulsion (high thrust chemical)

The topics presented are covered in viewgraph form. The programmatic objective is to provide a technology base and maintain an institutional capability for continued advances in the development of advanced space propulsion systems to support launch, upper stage, orbit transfer and ascent/descent engines. The technical objectives are to study: (1) validated design and analytical codes for cryogenic turbopump bearings and seals; (2) design methodologies and diagnostic capabilities for combustion stability; and (3) reduced operations cost, increase life, safety, higher energy density propellants, and in-situ engine concepts.

Gorland, S.↗
DOE OSTI2022

Computing diffraction patterns of microstructures from phase-field simulations

The diffraction pattern of a material contains information not only on the crystal structures of its constituting phases, but also on its mesoscale spatial distributions of phases, grains, and ferroelastic, ferroelectric, and ferromagnetic domains. While diffraction patterns from experiments such as X-ray diffraction are presented in the reciprocal or Fourier space, mesoscale microstructure models such as the phase-field method naturally produce real-space images of spatial distribution of chemical composition, structural, and ferroic domains. Although one could rather readily compute the Fourier amplitudes of chemical and structural domain distributions generated by mesoscale simulations, they only contain information about the length scale and alignment of the real-space chemical and structure domains. Therefore, a direct comparison between diffraction experiments and mesoscale microstructure simulations is not possible. Here, we develop a theoretical approach to directly compute the crystal diffraction patterns of microstructures predicted by phase-field simulations. In particular, we consider five representative examples of microstructure patterns involving purely compositional domains, a single pair of tetragonal twin structures, multiple twin variants in a hexagonal system, ferroelectric polar vortices, and polycrystalline grains. The results are compared with previous experimental observations as well as X-ray diffraction experiments performed in the present study. Furthermore, the theoretical framework allows one to directly connect material microstructures and diffraction patterns predicted from phase-field simulations and the corresponding diffraction patterns from experiments, and thus providing guidance to experimental diffraction characterization and interpretation of microstructures.

36 MATERIALS SCIENCE↗
NASA NTRS2010

Fine-Water-Mist Multiple-Orientation-Discharge Fire Extinguisher

A fine-water-mist fire-suppression device has been designed so that it can be discharged uniformly in any orientation via a high-pressure gas propellant. Standard fire extinguishers used while slightly tilted or on their side will not discharge all of their contents. Thanks to the new design, this extinguisher can be used in multiple environments such as aboard low-gravity spacecraft, airplanes, and aboard vehicles that may become overturned prior to or during a fire emergency. Research in recent years has shown that fine water mist can be an effective alternative to Halons now banned from manufacture. Currently, NASA uses carbon dioxide for fire suppression on the International Space Station (ISS) and Halon chemical extinguishers on the space shuttle. While each of these agents is effective, they have drawbacks. The toxicity of carbon dioxide requires that the crew don breathing apparatus when the extinguishers are deployed on the ISS, and Halon use in future spacecraft has been eliminated because of international protocols on substances that destroy atmospheric ozone. A major advantage to the new system on occupied spacecraft is that the discharged system is locally rechargeable. Since the only fluids used are water and nitrogen, the system can be recharged from stores of both carried aboard the ISS or spacecraft. The only support requirement would be a pump to fill the water and a compressor to pressurize the nitrogen propellant gas. This system uses a gaseous agent to pressurize the storage container as well as to assist in the generation of the fine water mist. The portable fire extinguisher hardware works like a standard fire extinguisher with a single storage container for the agents (water and nitrogen), a control valve assembly for manual actuation, and a discharge nozzle. The design implemented in the proof-of-concept experiment successfully extinguished both open fires and fires in baffled enclosures.

Butz, James R.↗
DOE OSTI2022

Representations and strategies for transferable machine learning improve model performance in chemical discovery

Strategies for machine-learning (ML)-accelerated discovery that are general across material composition spaces are essential, but demonstrations of ML have been primarily limited to narrow composition variations. By addressing the scarcity of data in promising regions of chemical space for challenging targets such as open-shell transition-metal complexes, general representations and transferable ML models that leverage known relationships in existing data will accelerate discovery. Over a large set (~1000) of isovalent transition-metal complexes, we quantify evident relationships for different properties (i.e., spin-splitting and ligand dissociation) between rows of the Periodic Table (i.e., 3d/4d metals and 2p/3p ligands). We demonstrate an extension to the graph-based revised autocorrelation (RAC) representation (i.e., eRAC) that incorporates the group number alongside the nuclear charge heuristic that otherwise overestimates dissimilarity of isovalent complexes. To address the common challenge of discovery in a new space where data are limited, we introduce a transfer learning approach in which we seed models trained on a large amount of data from one row of the Periodic Table with a small number of data points from the additional row. We demonstrate the synergistic value of the eRACs alongside this transfer learning strategy to consistently improve model performance. Analysis of these models highlights how the approach succeeds by reordering the distances between complexes to be more consistent with the Periodic Table, a property we expect to be broadly useful for other material domains.

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

A combined machine learning and density functional theory study of binary Ti-Nb and Ti-Zr alloys: Stability and Young’s modulus

The multicomponent Ti alloys, specifically the -phase, have experienced a strong growth over the last decades, due to their outstanding properties of ultra-high strength and low Young’s modulus. These properties play a significant role in many aerospace and biomedical applications. Selection and optimization of multicomponent alloys is challenging due to the vast chemical and compositional space. Here we investigate the use of machine learning techniques informed by density functional calculations to guide the selection of Nb- and Zr-based Ti binary alloys. From the cubic structures obtained from high throughput calculations and literature, we identify several structures with Young’s moduli below 40 GPa. The multivariant decision tree methods provide efficient surrogate models to identify structure variables have high influences on the energetic stability and Young’s modulus. Furthermore, we implement a workflow of incorporating DFT provided results and machine learning method to explore the chemical and composition space of other binary and multicomponent alloys, to eventually accelerate the material design via taking advantages of identified key variables.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Human Mars Mission In-Space Transportation Sensitivity for Nuclear Electric / Chemical Hybrid Propulsion

NASA's Human Exploration and Operation Mission Directorate is continuing to study different concepts and options to field human Mars missions as part of NASA's Moon2Mars directive. In this study, an update to the Hybrid propulsion system was established with the introduction of nuclear electric propulsion system to replace the solar electric propulsion system in an effort to understand the potential impact of a shorter mission to Mars. For crewed missions to Mars, the transportation system sizing is highly dependent on the type of mission and the mission duration. An integrated trajectory analysis capability has been developed and updated to enable this investigation. Longer duration mission may utilize higher efficiency low thrust propulsion system more, but would require higher payload mass due to increase to crew logistics loading and habitation volume. Conversely, shorter duration mission may have lower payload mass, but will require significant increase to propulsion system performance and/or overall system mass. An overall integrated design trade space is defined in this paper to investigate the tradeoff between these scenarios to illuminate the optimality of the transportation system option from a mass perspective. The sensitivity analysis developed in this study will be crucial to understanding the Mars mission design trade space for crewed Mars missions, and will help inform design decisions and investment strategies.

Patrick R. Chai↗