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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
NASA NTRS2012

X-Ray Heating of the Ejecta of Supernova 1987A

Analysis of Hubble Space Telescope Band R band images from 1994 to 2009 show that the optical luminosity of SN 1987A has transitioned from being powered by radioactive decay of Ti-44 to energy deposited by X-rays produced as the ejecta interacts with the surrounding material (Larsson et al. 2011, Nature, 474, 484). The B and R band flux from the densest, central parts of the ejecta followed the expected exponential decline until 2001 (about day 5000) when the flux in these bands started increasing, more than doubling by the end of 2009. This increase is the result of heat deposited by X-rays from the shock interaction of the fast-moving outer ejecta with the inner circumstellar ring. In time, the X-rays will penetrate farther into the ejecta, enabling us to analyze the structure and chemistry of the vanished star.

Sonneborn, George↗
DOE OSTI2020

Solvation Energy of Ions in a Stockmayer Fluid

We calculate the solvation energy of monovalent and divalent ions in various liquids with coarse-grained molecular dynamics simulations. Our theory treats the solvent as a Stockmayer fluid, which accounts for the intrinsic dipole moment of molecules and the rotational dynamics of the dipoles. Despite the simplicity of the model, we obtain qualitative agreement between the simulations and experimental data for the free energy and enthalpy of ion solvation, which indicates that the primary contribution to the solvation energy arises mainly from the first and possibly second solvation shells near the ions. Our results suggest that a Stockmayer fluid can serve as a reference model that enables direct comparison between theory and experiment and may be invoked to scale up electrostatic interactions from the atomic to the molecular length scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Experimental studies of high-temperature thermal dissociation of iso-propanol

iso-Propanol is an important biofuel for transportation and industrial applications, as well as a canonical compound for understanding alcohol reaction chemistry. There are few studies of the thermal decomposition of iso-propanol, hence the objective of this work was to investigate the mechanism of iso-propanol pyrolysis at high-temperature conditions. Shock tube studies were used to investigate the thermal decomposition of iso-propanol and identify the dominant reaction pathways and the intermediate species present in the temperature range of 1395–2053 K and at pressures of 0.3–4 bar. Time-resolved mass spectra were obtained from pyrolysis experiments in shock tube/mass spectrometer apparatuses using electron impact ionization or synchrotron vacuum ultraviolet photoionization. The relative concentrations of the intermediate species were used to identify the dominant reaction channels. iso-Propanol dissociated by water loss to propene and by elimination of a methyl radical yielding a 1-hydroxyethyl radical at the conditions studied. The time-dependent mass spectra allowed secondary products to be identified along with the orders of appearance. Notably, peaks at m/z = 50 and 52 were observed providing insight into secondary reactions. These features have not been previously reported in propanol-pyrolysis literature.

Kim, John H. [Univ. of Michigan, Ann Arbor, MI (Un↗
DOE OSTI2023

Molecular dynamics simulations of the dielectric constants of salt-free and salt-doped polar solvents

Here, we develop a Stockmayer fluid model that accounts for the dielectric responses of polar solvents (water, MeOH, EtOH, acetone, 1-propanol, DMSO, and DMF) and NaCl solutions. These solvent molecules are represented by Lennard-Jones (LJ) spheres with permanent dipole moments and the ions by charged LJ spheres. The simulated dielectric constants of these liquids are comparable to experimental values, including the substantial decrease in the dielectric constant of water upon the addition of NaCl. Moreover, the simulations predict an increase in the dielectric constant when considering the influence of ion translations in addition to the orientation of permanent dipoles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

The computation of non-equilibrium chemically-reacting flows

Numerical techniques for the analysis of flows with nonequilibrium thermodynamics and chemistry are developed and demonstrated. Particular attention is given to the formulation of the thermodynamic and chemical gas models, the derivation of the governing equations, and the solution procedures. Results for typical problems involving shock tubes and supersonic diffusers are presented in extensive graphs and briefly characterized.

Grossman, B.↗
NASA NTRS1993

Zaoyang chondrite cooling history from pyroxene Fe(2+)-Mg intracrystalline ordering and exolutions

The Zaoyang ordinary chondrite fell as a single 14.15-kg mass in Hubey province (China) in October 1984 and was classified as a non-brecciated H5 chondrite, shock facies b. Cooling rate in pyroxenes can be calculated down to about 1000 C by using fine textures and at still lower temperatures (700 to 200 C) by intracrystalline ordering processes. The crystal chemistry of clinopyroxene and orthopyroxene from the matrix of the H5 Zaoyang chondrite has been investigated by X-ray structure refinement and detailed microprobe analysis. By comparison with terrestrial pyroxenes cell and polyhedral volumes in clino- and orthopyroxenes show a low crystallization pressure. Fe(2+) and Mg are rather disordered in M1 and M2 sites of clino- and orthopyroxenes; the closure temperatures of the exchange reaction are 600 and 512 C respectively, which is consistent with a quite fast cooling rate, estimated of the order of one degree per day. The closure temperature for the intercrystalline Ca-Mg exchange reaction for clino- and orthopyroxene showing clinopyroxene lamellae about 10 microns thick. Kinetic evaluations based on the thickness of exolved lamellae give a cooling rate of not more than a few degrees per 10(exp 4) years. The different cooling rates obtained from Fe(2+)-Mg intracrystalline partitioning and exolution lamellae suggest an initial episode of slow cooling at 900 C, followed by faster cooling at temperatures of 600-500 C at low pressure conditions. The most probable scenario of the meteorite history seems that the exolved orthopyroxene entered the parental chondrite body after exolution had taken place at high temperature. Subsequent fast cooling occurred at low temperature after the formation of the body.

Molin, G. M.↗
DOE OSTI2021

An Experimental Kinetics Study of Isopropanol Pyrolysis and Oxidation behind Reflected Shock Waves

Isopropanol has potential as a future bio-derived fuel and is a promising substitute for ethanol in gasoline blends. Even so, little has been done in terms of high-temperature chemical kinetic speciation studies of this molecule. To this end, experiments were conducted in a shock tube using simultaneous CO and H2O laser absorption measurements. Water and CO formation during isopropanol pyrolysis was also examined at temperatures between 1127 and 2162 K at an average pressure of 1.42 atm. Species profiles were collected at temperatures between 1332 and 1728 K and at an average pressure of 1.26 atm for equivalence ratios of 0.5, 1.0, and 2.0 in highly diluted mixtures of 20% helium and 79.5% argon. Species profiles were also compared to four modern C3 alcohol mechanisms, including the impact of recent rate constant measurements. The Li et al. (2019) and Saggese et al. (2021) models both best predict CO and water production under pyrolysis conditions, while the AramcoMech 3.0 and Capriolo and Konnov models better predict the oxidation experimental profiles. Additionally, previous studies have collected ignition delay time (τign) data for isopropanol but are limited to low pressures in highly dilute mixtures. Therefore, real fuel–air experiments were conducted in a heated shock tube with isopropanol for stoichiometric and lean conditions at 10 and 25 atm between 942 and 1428 K. Comparisons to previous experimental results highlight the need for real fuel–air experiments and proper interpretation of shock-tube data. The AramcoMech 3.0 model over predicts τign values, while the Li et al. model severely under predicts τign. The models by Capriolo and Konnov and Saggese et al. show good agreement with experimental τign values. A sensitivity analysis using these two models highlights the underlying chemistry for isopropanol combustion at 25 atm. Additionally, modifying the Li et al. model with a recently measured reaction rate shows improvement in the model’s ability to predict CO and water profiles during dilute oxidation. Finally, a regression analysis was performed to quantify τign results from this study.

09 BIOMASS FUELS↗
DOE OSTI2025

A discontinuous Galerkin spectral element method for compressible reacting flows

High-order methods have recently been shown to be an effective tool for high-fidelity flow computations like direct numerical simulations and large-eddy simulations because of their strong balance between accuracy and computational cost. In this work, a high-order discontinuous Galerkin spectral element method (DGSEM) is developed to solve the chemically reacting Navier-Stokes equations. To handle the disparate length and time scales associated with these equations, we develop a novel method which combines the spectral accuracy of the SEM with the flexibility of the DG approach. The framework, implemented in the spectral element code Nek5000, is well suited to capture turbulence in smooth regions of the flow, while maintaining numerical stability in the presence of shocks. An entropy-residual based artificial viscosity is added to smooth shocked regions of flow, and a positivity-preserving limiter is implemented to suppress non-physical oscillations. These enhancements support the numerical stability of the hydrodynamic sub-step, which is decoupled from the chemistry integration through a second-order operator splitting method. Here, a series of smooth and discontinuous validation cases are presented in increasing physical and computational complexity for both inviscid and viscous flows. In particular, simulations of canonical one-dimensional and two-dimensional detonations are performed, and the high-order numerical results are validated against available literature data. Additional validation studies are carried out for classical three-dimensional numerical simulations of incompressible and compressible turbulent flows.

Compressible reacting flows↗
NASA NTRS1990

CFD propels NASP propulsion progress

The most complex aerothermodynamics encountered in the National Aerospace Plane (NASP) propulsion system are associated with the fuel-mixing and combustion-reaction flows of its combustor section; adequate CFD tools must be developed to model shock-wave systems, turbulent hydrogen/air mixing, flow separation, and combustion. Improvements to existing CFD codes have involved extension from two dimensions to three, as well as the addition of finite-rate hydrogen-air chemistry. A novel CFD code for the treatment of reacting flows throughout the NASP, designated GASP, uses the most advanced upwind-differencing technology.

Povinelli, Louis A.↗
DOE OSTI2022

Computational Study of Variable Fuel-Air Ratio and Hydrogen Doping in a Rotating Detonation Engine

Rotating detonation engines (RDEs) hold great promise as a technology for powering aviation engines. The pressure gain that results from continuously traversing detonation waves enables high theoretical performance compared to deflagration-based combustion. However, the harsh operating conditions inside an RDE restrict the availability of suitable experimental diagnostics to study these systems in detail and the range of spatial and temporal scales render numerical simulations of these systems difficult. In this study, we have combined adaptive mesh refinement and a robust shock-capturing approach to study RDE systems computationally using the compressible, reactive solver PeleC. Multi-species transport along with compressible Navier-Stokes equations are solved in the model along with finite-rate chemistry. Complex geometries are represented using an embedded boundary method with second-order spatial accuracy and the system is evolved in time using a second-order Runge-Kutta method. We present studies of a methane-air RDE system that is doped with varying levels of hydrogen. Our analysis focusses on how fuel mixture and doping levels effect the detonation flame structure and the generation of multiple wave modes.

ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1993

Issues and approach to develop validated analysis tools for hypersonic flows: One perspective

Critical issues concerning the modeling of low density hypervelocity flows where thermochemical nonequilibrium effects are pronounced are discussed. Emphasis is on the development of validated analysis tools, and the activity in the NASA Ames Research Center's Aerothermodynamics Branch is described. Inherent in the process is a strong synergism between ground test and real gas computational fluid dynamics (CFD). Approaches to develop and/or enhance phenomenological models and incorporate them into computational flowfield simulation codes are discussed. These models were partially validated with experimental data for flows where the gas temperature is raised (compressive flows). Expanding flows, where temperatures drop, however, exhibit somewhat different behavior. Experimental data for these expanding flow conditions is sparse and reliance must be made on intuition and guidance from computational chemistry to model transport processes under these conditions. Ground based experimental studies used to provide necessary data for model development and validation are described. Included are the performance characteristics of high enthalpy flow facilities, such as shock tubes and ballistic ranges.

Deiwert, George S.↗
NASA NTRSDate not supplied

Stellar Energetic Particle-driven Production of Biologically Relevant Molecules in Atmospheres of Young Earth-like Exoplanets

The chemistry of N2, CO2, CH4-rich atmospheres of terrestrial-type exoplanets around active G-K stars is a complex problem. The star's energetic inputs in the atmospheres take the form of ionizing radiation in the form of X-ray, Extreme UV, as well as precipitating energetic particles that were accelerated in coronal mass ejection-driven shocks. These inputs lead to the ionization and dissociation of the atmospheric species, which enable complex chemical processes resulting in the creation of molecules of interest for both astrobiology and climate (Airapetian et al., 2016; Hayworth et al. 2022). We developed a set of atmospheric models to simulate the formation of organic molecules that can be considered as atmospheric pre-biosignatures from exoplanets around active stars. They take into account the dissociations and ionizations from all the energetic inputs in the atmosphere as well as their role in the enhanced chemistry in the lower atmosphere. In addition, the evaluation of stellar energetic particle fluxes is done using the latest techniques to accurately highlight the depth at which the chemistry is enabled. These models were used to simulate the chemistry of several young terrestrial-type exoplanets resembling the Hadean Earth to highlight the creation of atmospheric pre-biosignatures and relevant greenhouse gases, in function of different scenarios for its atmospheric evolution. This work shows the importance of space weather in the chemical evolution of atmospheres of astrobiological interest.

Guillaume Gronof↗
NASA NTRS2020

Simulating the Benesov Bolide Flowfield and Spectrum at Altitudes of 47 and 57 km

This paper develops a computational fluid dynamics capability for simulating the radiative emission from a meteor shock-layer and wake to an external observer. The developed capability includes the impact of radiation and ablation on the meteor flowfield, where coupled radiation accounts for the impact of radiation on the flowfield energy equations and coupled ablation accounts for the injection of ablation species from the meteoroid surface into the ow. This capability includes updated flowfield chemistry and nonequilibrium radiation models, which are compiled from the literature. To provide a level of validation for this capability, the Benesov spectral measurements are considered. Although the meteoroid was likely fragmented at the 47 and 57 km altitudes considered, and the measurement uncertainty is roughly ±50%, these measurements represent the best available spectral measurements for a relatively large (meter-class) bolide. To determine the equivalent meteoroid diameter to simulate, the continuum component of the spectrum in the 570 to 610 nm range is considered. This range is dominated by air emission from the high pressure and temperature shock-layer in front of the meteoroid, which is simulated with a relatively small uncertainty (because of the abundance of relevant shock tube measurements) and sensitive to the equivalent meteoroid diameter. This allows an equivalent diameter between 0.62 to 0.9 m to be determined, based on comparisons between measurements and simulations in the 570 to 610 nm range. The range of equivalent diameters is due to the various meteoroid geometries considered, where increasing the bluntness decreases the required diameter. Applying these diameters to simulations at 47 and 57 km results in simulated spectra that compare within 30% of the measured values, considering the wavelength integrated values between 400 and 650 nm. This agreement is well within the estimated measurement uncertainty of ±50%. All major spectral features are captured by the simulations. This agreement provides a level of validation for the developed model that has not been previously available.

Luminous efficiency↗
NASA NTRS1975

Outer planet entry probes aerothermal environment - Status of prediction methodology

A description is given of the computational codes that are to be used in studies of the heating and aerodynamic performance of entry probes for the scientific exploration of the planets Jupiter, Saturn, and Uranus. These codes include a time-asymptotic numerical method which takes into account radiative transport and equilibrium chemistry for the direct solution of the radiative, inviscid flow over an axisymmetric or two-dimensional body. The method considers both supersonic and subsonic flow in the downstream region. Another code represents a laminar, viscous-shock-layer solution.

Sutton, K.↗
NASA NTRS2004

Transient Three-Dimensional Analysis of Side Load in Liquid Rocket Engine Nozzles

Three-dimensional numerical investigations on the nozzle start-up side load physics were performed. The objective of this study is to identify the three-dimensional side load physics and to compute the associated aerodynamic side load using an anchored computational methodology. The computational methodology is based on an unstructured-grid, and pressure-based computational fluid dynamics formulation, and a simulated inlet condition based on a system calculation. Finite-rate chemistry was used throughout the study so that combustion effect is always included, and the effect of wall cooling on side load physics is studied. The side load physics captured include the afterburning wave, transition from free- shock to restricted-shock separation, and lip Lambda shock oscillation. With the adiabatic nozzle, free-shock separation reappears after the transition from free-shock separation to restricted-shock separation, and the subsequent flow pattern of the simultaneous free-shock and restricted-shock separations creates a very asymmetric Mach disk flow. With the cooled nozzle, the more symmetric restricted-shock separation persisted throughout the start-up transient after the transition, leading to an overall lower side load than that of the adiabatic nozzle. The tepee structures corresponding to the maximum side load were addressed.

Wang, Ten-See↗
NASA NTRS2022

Extreme Energetic Particle Events By Superflare-Associated CMES From Solar-Like Stars

Discovery of frequent superflares on active cool stars opened a new avenue in understanding the properties of eruptive events and their impact on exoplanetary environments. Solar data suggest that coronal mass ejections (CMEs) should be associated with superflares on active solar-like planet hosts and produce solar/stellar energetic particle (SEP/StEP) events. Here, we apply the 2D Particle Acceleration and Transport in the Heliosphere model to simulate the SEPs accelerated via CME-driven shocks from the Sun and young solar-like stars. We derive the scaling of SEP fluence and hardness of energy spectra with CME speed and associated flare energy. These results have crucial implications for the prebiotic chemistry and expected atmospheric biosignatures from young rocky exoplanets as well as the chemistry and isotopic composition of circumstellar disks around infant solar-like stars.

Junxiang Hu↗
DOE OSTI2020

A detailed chemical kinetic modeling and experimental investigation of the low- and high-temperature chemistry of n-butylcyclohexane

Chemical kinetic models of gasoline, jet, and diesel fuels and their mixtures with bioderived fuels are needed to assess fuel property effects on efficiency, emissions, and other performance metrics in internal combustion and gas turbine engines. As these real fuels have too many fuel components to be included in a chemical kinetic model, surrogate fuels containing fewer components are used to represent them. These surrogate fuels mimic the chemical classes or molecular structures contained in the real fuel. One of the important chemical classes in gasoline, jet, and diesel fuels comprises cyclohexanes. Cyclohexanes comprise about 30% or more by weight in diesel fuel. Also, Mueller et al proposed n-butylcyclohexane (nBCH) as a component in a nine-component surrogate palette to represent the ignition properties, distillation curve, density, and molecular structures of a diesel certification fuel. Herein, experimental measurements of the ignition delay times (IDTs) of nBCH in a shock tube and in a rapid compression machine are reported over a wide range of temperature, pressure, and equivalence ratio important for enabling the validation of a chemical kinetic model for nBCH for combustion in diesel engines. The range of conditions are temperatures of 630–1420 K, pressures of 10, 30, and 50 bar, and equivalence ratios of 0.3, 0.5, 1.0, and 2.0 in ‘air’. A detailed chemical model is developed for nBCH to simulate its ignition at both low and high-temperature conditions and at relevant elevated pressures. The experimentally measured IDTs are used to improve and validate the chemical kinetic model.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗