Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “shock chemistry”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4

Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields

The primary tasks during January 1990 to June 1990 have been the development and evaluation of various electron and electron-electronic energy equation models, the continued development of improved nonequilibrium radiation models for molecules and atoms, and the continued development and investigation of precursor models and their effects. In addition, work was initiated to develop a vibrational model for the viscous shock layer (VSL) nonequilibrium chemistry blunt body engineering code. Also, an effort was started associated with the effects of including carbon species, say from an ablator, in the flowfield.

Carlson, Leland A.↗

Stellar Energetic Particle-driven Production of Biologically Relevant Molecules in Atmospheres of Young Earth-like Exoplanets Around Active G-K Stars

The chemistry of N2, CO2, CH4-rich atmospheres of terrestrial-type exoplanets around active G-K stars is a complex problem: the star's ionizing radiation in the form of X-ray and Extreme UV radiation and the precipitating energetic particles accelerated in coronal mass ejection driven shocks can drive complex chemistry in the exoplanetary atmosphere, and ignite the production of complex molecules (Airapetian et al., 2016). 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. The model has recently been extended to account for the production of ions, their role in the enhanced chemistry in the lower atmosphere, as well as the interaction of these ions with the aerosols. We applied the photochemical-collisional model to simulate the chemistry of a young terrestrial-type exoplanets resembling the Hadean Earth to highlight the creation of atmospheric pre-biosignatures, relevant greenhouse gases, and the presence of aerosols driven by stellar activity sources. We also discuss the impact of that modified atmospheric chemistry on the exoplanetary climate.

Guillaume Philippe Gronoff↗

NASA's Long Term Space Astrophysics Program

We have carried out a comprehensive, multiwavelength study of interstellar molecules using data obtained from the Infrared Space Observatory (ISO), the Hubble Space Telescope (HST), and the Submillimeter Wave Astronomy Satellite (SWAS). Molecular observations provide a unique probe of the astrophysical Universe and yield information of general astronomical importance that can obtained in no other way. Molecules are also of importance because they can dominate the cooling of astrophysical media. The key topics addressed by our study have been: (1) the cooling of the interstellar gas; (2) the chemistry and excitation of molecular hydrogen in shocks, diffuse molecular clouds, and X-ray heated regions; (3) the chemistry and excitation of interstellar halides in dense molecular clouds, and the discovery of interstellar hydrogen fluoride; (4) the chemistry and excitation of water vapor in shocks, circumstellar outflows, translucent molecular clouds, and dense molecular clouds; (5) future prospects for probing the high-redshift Universe with molecular and other spectroscopic observations.

Source record↗

Mode-Selective Vibrational Energy Transfer Dynamics in 1,3,5-Trinitroperhydro-1,3,5-triazine (RDX) Thin Films

The coupling of inter- and intramolecular vibrations plays a critical role in initiating chemistry during the shock-to-detonation transition in energetic materials. In this work, we report on the subpicosecond to subnanosecond vibrational energy transfer (VET) dynamics of the solid energetic material 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) by using broadband, ultrafast infrared transient absorption spectroscopy. Experiments reveal VET occurring on three distinct time scales: subpicosecond, 5 ps, and 200 ps. The ultrafast appearance of signal at all probed modes in the mid-infrared suggests strong anharmonic coupling of all vibrations in the solid, whereas the long-lived evolution demonstrates that VET is incomplete, and thus thermal equilibrium is not attained, even on the 100 ps time scale. Density functional theory and classical molecular dynamics simulations provide valuable insights into the experimental observations, revealing compression-insensitive time scales for the initial VET dynamics of high-frequency vibrations and drastically extended relaxation times for low-frequency phonon modes under lattice compression. Mode selectivity of the longest dynamics suggests coupling of the N–N and axial NO2 stretching modes with the long-lived, excited phonon bath.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Active Solar-Like Stars and the Production of Prebiotically Relevant Molecules in Young Earth Like Exoplanet

The magnetic activity of young G type stars produces elevated ionizing radiation fluxes for its planetary system. X-ray, Extreme UV, flare radiation and the associated precipitating energetic particles accelerated in coronal mass ejection driven shocks can drive complex chemistry in the exoplanetary atmosphere, and ignite the production of complex molecules (Airapetian et al., 2016; Hayworth et al. 2021). To address the efficiency of the production of prebiotic molecules in young Earth-like environments, we developed and coupled a set of atmospheric models that account for the determination of the flux of precipitating particle, its ionization/dissociation effects in the planetary atmosphere, and the subsequent chemistry that leads to the creation of prebiotic molecules and greenhouse gases. We show that the productions rates are high enough to provide critical input for the origin of prebiotic molecules on the early Earth. Overall, the impact of the space weather on the atmospheric photochemistry should not be neglected when assessing the factors of habitability of the environments of young rocky (exo)planets.

Guillaume Gronoff↗

Incorporation of coupled nonequilibrium chemistry into a two-dimensional nozzle code (SEAGULL)

A two-dimensional multiple shock nozzle code (SEAGULL) was extended to include the effects of finite rate chemistry. The basic code that treats multiple shocks and contact surfaces was fully coupled with a generalized finite rate chemistry and vibrational energy exchange package. The modified code retains all of the original SEAGULL features plus the capability to treat chemical and vibrational nonequilibrium reactions. Any chemical and/or vibrational energy exchange mechanism can be handled as long as thermodynamic data and rate constants are available for all participating species.

Ratliff, A. W.↗

The Postshock Chemical Lifetimes of Outflow Tracers and a Possible New Mechanism to Produce Water Ice Mantles

We have used a coupled time-dependent chemical and dynamical model to investigate the lifetime of the chemical legacy in the wake of C-type shocks. We concentrate this study on the chemistry of H2O and O2, two molecules which are predicted to have abundances that are significantly affected in shock-heated gas. Two models are presented: (1) a three-stage model of preshock, shocked, and postshock gas; and (2) a Monte Carlo cloud simulation where we explore the effects of stochastic shock activity on molecular gas over a cloud lifetime. For both models we separately examine the pure gas-phase chemistry as well as the chemistry including the interactions of molecules with grain surfaces. In agreement with previous studies, we find that shock velocities in excess of 10 km/s are required to convert all of the oxygen not locked in CO into H2O before the gas has an opportunity to cool. For pure gas phase models the lifetime of the high water abundances, or "H2O legacy," in the postshock gas is approximately (4-7) x 10(exp 5) yr, independent of the gas density. A density dependence for the lifetime of H2O is found in gas-grain models as the water molecules deplete onto grains at the depletion timescale. Through the Monte Carlo cloud simulation we demonstrate that the time-average abundance of H2O, the weighted average of the amount of time gas spends in preshock, shock, and postshock stages, is a sensitive function of the frequency of shocks. Thus we predict that the abundance of H2O, and to a lesser extent O2, can be used to trace the history of shock activity in molecular gas. We use previous large-scale surveys of molecular outflows to constrain the frequency of 10 km/s shocks in regions with varying star formation properties and discuss the observations required to test these results. We discuss the postshock lifetimes for other possible outflow tracers (e.g., SiO and CH3OH) and show that the differences between the lifetimes for various tracers can produce potentially observable chemical variations between younger and older outflows. For gas-grain models we find that the abundance of water-ice on grain surfaces can be quite large and is comparable to that observed in molecular clouds. This offers a possible alternative method to create water mantles without resorting to grain surface chemistry: gas heating and chemical modification due to a C-type shock and subsequent depletion of the gas-phase species onto grain mantles.

Bergin, Edwin A.↗

Rapid activation of non-oriented mechanophores via shock loading and spallation

Mechanophores (MPs), stimuli-responsive molecules that respond chromatically to mechanochemical reactions, are important for understanding the coupling between mechanics and chemistry as well as in engineering applications. However, the atomic-level understanding of their activation originates from gas phase studies or under simple linear elongation forces directly on molecules or polymer chains containing MPs. The effect of many-body distortions, pervasive in condensed-phase applications, is not understood. Therefore, we performed large-scale molecular dynamics (MD) simulations of a poly(methyl methacrylate)-spiropyran copolymer under dynamic mechanical loading and studied the activation of the MP under various conditions from dynamical compression to tension during unloading. Detailed analysis of the all-atom MD trajectories shows that the MP blocks experience significant many-body intramolecular distortion that can significantly decrease the activation barrier as compared with when deformation rates are slow relative to molecular relaxation time scales. Here we find that the reactivity of MPs under material compression states is governed by many-body effects of intramolecular torsions, whereas under tension, the reactions are governed by tensile stresses.

36 MATERIALS SCIENCE↗

Reacting viscous-shock-layer solutions with multicomponent diffusion and mass injection

Numerical solutions of the viscous-shock-layer equation where the chemistry is treated as being either frozen, equilibrium, or nonequilibrium are presented. Also the effects of the diffusion model, surface catalysis, and mass injection on surface transport and flow parameters are considered. The flow is treated as a mixture of five inert and thermally perfect species. The viscous-shock-layer equations are solved by using an implicit-difference scheme. All calculations are for hyperboloids with included angles of 20 and 45. The flight conditions are those for various altitudes and velocities in the earth's atmosphere. Data are presented to show the effects of the chemical models; diffusion models; surface catalysis; and mass injection of air on heat transfer; skin friction; shock standoff distance; wall pressure distribution; and tangential velocity, temperature, and species profiles. The results show that an equilibrium analysis can substantially overpredict the heat-transfer rates for flow conditions experienced by earth-orbital entry vehicles. Moreover, at such conditions surface catalysis significantly influences heat-transfer and flow-field properties. If a binary rather than a multicomponent diffusion model is assumed, negligible errors in most flow properties result. Quantitative results are presented that show the effect of mass injection on flow properties within and downstream of the injection region.

Moss, J. N.↗

Effects of nonequilibrium ablation chemistry on Viking radio blackout.

The length of the entry blackout period during descent of the Viking Lander into the Mars atmosphere is predicted from calculated profiles of electron density in the shock layer over the aeroshell. Nonequilibrium chemistry plays a key role in the calculation, both in the inviscid flow and in the boundary layer. This is especially true in the boundary layer contaminated with ablation material, for which nonequilibrium chemistry predicts electron densities two decades lower than the same case calculated with equilibrium chemistry.

Evans, J. S.↗

Advancement of Entry System Modeling to Support Exploration of Giant Planets

This paper describes NASA’s efforts to advance entry system modeling and simulation capabilities to support future exploration of Giant planets. The Giant planets are key destinations of interest to the planetary science community for their potential to provide insight into the formation and evolution of our Solar System, as well as extrasolar planetary systems. To date, the Galileo atmospheric probe is the only purpose-built entry probe to a Giant planet. Post-flight analysis of Galileo’s performance showed that there was significant recession of the thermal protection system (TPS), well beyond what was anticipated on the flank, and this was due in part to insufficiently accurate capability for estimating the flight environment and TPS response. While Galileo ultimately survived its flight, the example serves to highlight the great challenge of designing successful missions for environments that are poorly understood or where models have not yet been validated. An important means to reduce mission risks is the incorporation of physics-based modeling with well-quantified uncertainties. The emphasis on physics-based modeling – in contrast to empirically-driven models – is motivated by the fact that it is impossible to completely replicate entry environments through ground tests and, therefore, extrapolation to the flight environment is required. Basing analysis in fundamental physics removes the bias of ground test limitations, though one must then be careful to properly characterize model inputs, simplifying assumptions, and the limits wherein the model is valid. NASA’s Entry Systems Modeling (ESM) Project is tasked with investigating such considerations for planetary science missions across the Solar System, and in recent years has begun to do so for Giant planets. The most distinctive features of the Giant planets, from an entry system perspective, are the atmospheres composed primarily of hydrogen and helium. The entry velocities of proposed missions are generally very large and can therefore be expected to result in significant convective and radiative heating generated by the vehicle’s shock layer. Yet thermochemical behavior of the hydrogen-helium system is not well understood under such conditions. The ESM project is leading efforts to develop accurate thermochemical databases based on state-of-the-art measurements in the Electric Arc Shock Tube and detailed computational chemistry. The large heat fluxes anticipated by missions has driven interest in new TPS materials, in particular woven materials, which may be enabling but have never been flown before. Consequently, multiscale models are in development to describe properties and performance of the materials from micro- to system-scale. The goal is to not only provide accurate thermal response but also to inform thermostructural reliability predictions for extreme entries. Additionally, new computational models have been developed to evaluate performance of non-destructive evaluation techniques which are vital to establishing acceptance of systems to be free of manufacturing faults like material cracking, voids, and debonding. Finally, in the area of guidance and control, aerocapture has been shown conceptually to provide a number of mission benefits, including reducing transit time and increasing payload fraction. The ESM project is building a launch-to-landing trajectory simulation capability to enable detailed studies of aerocapture maneuvers in the context of Giant planets missions. The final presentation and paper will describe each of these topics in detail, including discussion of specific gaps and the technical approach to solving them. In addition, the final paper will briefly discuss ongoing coordination between ESM project work and an ESA-funded technology development activity comprised of validation testing in the Oxford T6, IRS PWK and IST ESTHER tunnels, as well as state-to-state modeling of the shock layer to better represent non-Boltzmann energy distributions leading to non-equilibrium radiation.

Entry systems↗

Theoretical studies of diffuse cloud chemistry

Gas-phase chemistry in the steady state is reviewed. The chemistries of C and O, and the reactions for the formation of CO, D-bearing, and N-bearing molecules are discussed. Consideration is given to the column density of H3(+) in diffuse clouds, the rate coefficient, abundances of H3(+), and the steady-state models of van Dishoeck and Black (1986). The varying lifetime of H2, from 1000 years at the boundary to 5,000,000 years or more at the center of diffuse clouds, and changes in the H2/H abundance ratio in dense clouds are studied, and the nonequilibrium chemistry that occurs in shock-heated gas is analyzed. The estimation of photo rates and the radiation field; models of molecular formations on grains; and the synthesis of molecules in clouds are examined.

Black, John H.↗

A code validation strategy and facility for nonequilibrium, reacting flows

The rotational and vibrational population distributions in a hypersonic flow of hot iodine vapor were investigated using a pilot wind tunnel. The tunnel provides run times of about 20 min, with a scale-up to a larger facility appearing to be possible. It will provide a 20-cm-diameter, Mach 9 flow of iodine vapor with only small amounts of free stream nonequilibrium. An analysis of the flow response to a normal shock wave indicates that significant chemistry will occur in model flow fields in the larger facility.

Muntz, E. P.↗

Computation of flowfields for hypersonic flight at high altitudes

Recent direct simulation Monte Carlo methods are reviewed focusing on the nonequilibrium aspects of rarefied hypersonic flows typical of reentry conditions. The calculations identify the altitudes for which the onset of dissociation occurs, the magnitude of the surface temperature variations, the effect of the shock wave structure on the chemistry of a dissociating gas, and the radiation emisssion for reentry flowfields.

Moss, James N.↗