Search NASA⌕ Search

SEARCH · Search NASA

Results for “Chemical equilibrium”

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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

A Navier-Stokes solver for high speed equilibrium flows and application to blunt bodies

This paper presents a finite element method for the solution of Navier-Stokes equations with the assumption of thermodynamic and chemical equilibrium. The method employs an upwind finite element technique with an implicit time-marching scheme for the solution, and uses an adaptively generated unstructured triangular mesh with several layers of quadrilateral elements near solid walls. The complexity associated with the assumption that the flow is in equilibrium is treated consistently, and the inviscid flux Jacobian matrices are derived. Several problems involving inviscid and viscous hypersonic flow past blunt are solved. Results are compared with other numerical results and experimental data, and generally good agreement is observed.

Prabhu, Ramadas K.↗
DOE OSTI2020

Information Content of JWST NIRSpec Transmission Spectra of Warm Neptunes

Warm Neptunes offer a rich opportunity for understanding exo-atmospheric chemistry. With the upcoming James Webb Space Telescope (JWST), there is a need to elucidate the balance between investments in telescope time versus scientific yield. We use the supervised machine-learning method of the random forest to perform an information content (IC) analysis on a 11-parameter model of transmission spectra from the various NIRSpec modes. The three bluest medium-resolution NIRSpec modes (0.7–1.27 μm, 0.97–1.84 μm, 1.66–3.07 μm) are insensitive to the presence of CO. The reddest medium-resolution mode (2.87–5.10 μm) is sensitive to all of the molecules assumed in our model: CO, CO{sub 2}, CH{sub 4}, C{sub 2}H{sub 2}, H{sub 2}O, HCN, and NH{sub 3}. It competes effectively with the three bluest modes on the information encoded on cloud abundance and particle size. It is also competitive with the low-resolution prism mode (0.6–5.3 μm) on the inference of every parameter except for the temperature and ammonia abundance. We recommend astronomers to use the reddest medium-resolution NIRSpec mode for studying the atmospheric chemistry of 800–1200 K warm Neptunes; its corresponding high-resolution counterpart offers diminishing returns. We compare our findings to previous JWST IC analyses that favor the blue orders and suggest that the reliance on chemical equilibrium could lead to biased outcomes if this assumption does not apply. A simple, pressure-independent diagnostic for identifying chemical disequilibrium is proposed based on measuring the abundances of H{sub 2}O, CO, and CO{sub 2}.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1987

Experiments pertaining to the formation and equilibration of planetary cores

The phase diagram of FeO was experimentally determined to pressures of 155 GPa and temperatures of 4000 K using shock wave and diamond-cell techniques. Researchers discovered a metallic phase of FeO at pressures greater than 70 GPa and temperatures exceeding 1000 K. The metallization of FeO at high pressures implies that oxygen can be present as the light alloying element of the Earth's outer core, in accord with the geochemical predictions of Ringwood. The high pressures necessry for this metallization suggest that the core has acquired its composition well after the initial stages of the Earth's accretion. The core forming alloy can react chemically with oxides such as those forming the mantle. The core and mantle may never have reached complete chemical equilibrium, however. If this is the case, the core-mantle boundary is likely to be a zone of active chemical reactions.

Jeanloz, Raymond↗
NASA NTRS1986

High-pressure metallization of FeO and implications for the earth's core

The phase diagram of FeO has been experimentally determined to pressures of 155 GPa and temperatures of 4000 K using shock-wave and diamond-cell techniques. A metallic phase of FeO is observed at pressures greater than 70 GPa and temperatures exceeding 1000 K. The metallization of FeO at high pressures implies that oxygen can be present as the light alloying element of the earth's outer core, in accord with the geochemical predictions of Ringwood (1977 and 1979). The high pressures necessary for this metallization suggest that the core has acquired its composition well after the initial stages of the earth's accretion. Direct experimental observations at elevated pressures and temperatures indicate that core-forming alloy can react chemically with oxides such as those forming the mantle. The core and mantle may never have reached complete chemical equilibrium, however. If this is the case, the core-mantle boundary is likely to be a zone of active chemical reactions.

Knittle, Elise↗
DOE OSTI2025

Basics of Electrorefining in the Fuel Cycle Facility

The basic electrochemical concepts that are relevant to the Fuel Cycle Facility electrorefiner (FCF ER) are discussed. Key points are developed in the report that equip the reader to examine the literature for the ER process, and these points are clearly identified. Basic electrochemical concepts are presented and definitions are given prior to a discussion of the energetics and rates of electrorefining. A brief explanation of power supply operation for the electrorefining operation is then given, followed by an elementary discussion of chemical equilibrium. With this background information, FCF ER operations are described in terms of typical operations, their sequence, and the attending chemical reactions.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1993

Study and modeling of finite rate chemistry effects in turbulent non-premixed flames

The development of numerical models that reflect some of the most important features of turbulent reacting flows requires information about the behavior of key quantities in well defined combustion regimes. In turbulent flames, the coupling between turbulent and chemical processes is so strong that it is extremely difficult to isolate the role played by one individual physical phenomenon. Direct numerical simulation (hereafter DNS) allows us to study in detail the turbulence-chemistry interaction in some restricted but completely defined situations. Globally, non-premixed flames are controlled by two limiting regimes: the fast chemistry case, where the turbulent flame can be pictured as a random distribution of local chemical equilibrium problems; and the slow chemistry case, where the chemistry integrates in time the turbulent fluctuations. The Damkoehler number, ratio of a mechanical time scale to chemical time scale, is used to distinguish between these regimes. Today most of the industrial computer codes are able to perform predictions in the hypothesis of local equilibrium chemistry using a presumed shape for the probability density function (pdt) of the conserved scalar. However, the finite rate chemistry situation is of great interest because industrial burners usually generate regimes in which, at some points, the flame is undergoing local extinction or at least non-equilibrium situations. Moreover, this variety of situations strongly influences the production of pollutants. To quantify finite rate chemistry effect, the interaction between a non-premixed flame and a free decaying turbulence is studied using DNS. The attention is focused on the dynamic of extinction, and an attempt is made to quantify the effect of the reaction on the small scale mixing process. The unequal diffusivity effect is also addressed. Finally, a simple turbulent combustion model based on the DNS observations and tractable in real flow configurations is proposed.

Vervisch, Luc↗
NASA NTRS1992

Viscous equilibrium computations using program LAURA

Modifications have been made to the Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA) that enable it to compute viscous airflows under the assumption of thermal and chemical equilibrium. Equilibrium thermodynamic and transport property information are input to the code via curve fits. The periodic updating of this information enables the equilibrium algorithm to perform at a computational rate that is only a small percentage larger than the rate associated with the perfect-gas algorithm. Presented in this article are the results of the initial validation of the modified code. Solutions for surface pressure and heating are presented for the flow over slender and blunt cones at realistic reentry conditions. LAURA solutions are compared with those produced by a viscous shock-layer method, and, for one case considered, with heat transfer data from a flight experiment. For both pressure and heating, the agreement is good. In general, differences in pressure of a few percent were noted, while differences in heating rates were in the 5-10 percent range.

Greene, Francis A.↗
NASA NTRS1992

Finite-Difference Solution for Laminar or Turbulent Boundary Layer Flow over Axisymmetric Bodies with Ideal Gas, CF4, or Equilibrium Air Chemistry

A computer code was developed that uses an implicit finite-difference technique to solve nonsimilar, axisymmetric boundary layer equations for both laminar and turbulent flow. The code can treat ideal gases, air in chemical equilibrium, and carbon tetrafluoride (CF4), which is a useful gas for hypersonic blunt-body simulations. This is the only known boundary layer code that can treat CF4. Comparisons with experimental data have demonstrated that accurate solutions are obtained. The method should prove useful as an analysis tool for comparing calculations with wind tunnel experiments and for making calculations about flight vehicles where equilibrium air chemistry assumptions are valid.

Hamilton, H. Harris, II↗
NASA NTRS1980

Catalytic recombination of nitrogen and oxygen on high-temperature reusable surface insulation

The energy transfer catalytic recombination coefficient for nitrogen and oxygen recombination on the surface coating of high-temperature reusable surface insulation (HRSI) is inferred from stagnation point heat flux measurements in a high-temperature dissociated arc jet flow. The resulting catalytic recombination coefficients are correlated with an Arrhenius model for convenience, and these expressions may be used to account for catalytic recombination effects in predictions of the heat flux on the HRSI thermal protection system of the Space Shuttle Orbiter during reentry flight. Analysis of stagnation point pressure and total heat balance enthalpy measurements indicates that the arc heater reservoir conditions are not in chemical equilibrium. This is contrary to what is usually assumed for arc jet analysis and indicates the need for suitable diagnostics and analyses, especially when dealing with chemical reaction phenomena such as catalytic recombination heat transfer effects.

Scott, C. D.↗
DOE OSTI2020

Isotopic equilibrium constants for very low-density and low-temperature nuclear matter

Yields of equatorially emitted light isotopes, 1 ≤ Z ≤ 14, observed in ternary fission in the reaction 241 Pu(n th, f) are employed to determine apparent chemical equilibrium constants for low-temperature and low-density nuclear matter. The degree of equilibration and role of medium modifications are probed through a comparison of experimentally derived reaction quotients with equilibrium constants calculated using a relativistic mean-field model employing a universal medium modification correction for the attractive σ meson coupling. The results of these comparisons indicate that equilibrium is achieved for the lighter ternary fission isotopes. For the heavier isotopes experimental reaction quotients are well below calculated equilibrium constants. This is attributed to a dynamical limitation reflecting insufficient time for full equilibrium to develop. The role of medium effects leading to yield reductions is discussed as is the apparent enhancement of yields for 8 He and other very neutron rich exotic nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1990

High speed turbulent reacting flows: DNS and LES

Work on understanding the mechanisms of mixing and reaction in high speed turbulent reacting flows was continued. Efforts, in particular, were concentrated on taking advantage of modern computational methods to simulate high speed turbulent flows. In doing so, two methodologies were used: large eddy simulations (LES) and direct numerical simulations (DNS). In the work related with LES the objective is to study the behavior of the probability density functions (pdfs) of scalar properties within the subgrid in reacting turbulent flows. The data base obtained by DNS for a detailed study of the pdf characteristics within the subgrid was used. Simulations are performed for flows under various initializations to include the effects of compressibility on mixing and chemical reactions. In the work related with DNS, a two-dimensional temporally developing high speed mixing layer under the influence of a second-order non-equilibrium chemical reaction of the type A + B yields products + heat was considered. Simulations were performed with different magnitudes of the convective Mach numbers and with different chemical kinetic parameters for the purpose of examining the isolated effects of the compressibility and the heat released by the chemical reactions on the structure of the layer. A full compressible code was developed and utilized, so that the coupling between mixing and chemical reactions is captured in a realistic manner.

Givi, Peyman↗
NASA NTRS1981

Influence of nonequilibrium radiation and shape change on aerothermal environment of a Jovian entry body

The influence of nonequilibrium radiative energy transfer and the effect of probe configuration changes on the flow phenomena around a Jovian entry body are investigated. The radiating shock layer flow is assumed to be axisymmetric, viscous, laminar and in chemical equilibrium. The radiative transfer equations are derived under nonequilibrium conditions which include multilevel energy transitions. The equilibrium radiative transfer analysis is performed with an existing nongray radiation model which accounts for molecular band, atomic line, and continuum transitions. The nonequilibrium results are obtained with and without ablation injection in the shock layer. The nonequilibrium results are found to be greatly influenced by the temperature distribution in the shock layer. In the absence of ablative products, the convective and radiative heating to the entry body are reduced under nonequilibrium conditions. The influence of nonequilibrium is found to be greater at higher entry altitudes. With coupled ablation and carbon phenolic injection, 16 chemical species are used in the ablation layer for radiation absorption. Equilibrium and nonequilibrium results are compared under peak heating conditions.

Tiwari, S. N.↗
NASA NTRS2005

Modeling Chemical and Isotopic Variations in Lab Formed Hydrothermal Carbonates

Chemical and mineralogical data (e.g. [1]) from Mars suggest that the history of liquid water on the planet was more sporadic in nature than long-lived. The non-equilibrium chemical and isotopic compositions of the carbonates preserved in the martian meteorite ALH84001 are direct evidence of ancient secondary minerals that have not undergone significant diagenesis or stabilization processes typical of long-lived aqueous systems on Earth. Thus secondary minerals and sediments on Mars may primarily record the characteristics of the aqueous environment in which they formed without being significantly overprinted by subsequent diagenetic processes during burial.

Niles, P. B.↗
NASA NTRS1986

Review and analysis of high temperature chemical reactions and the effect of non-equilibrium conditions

Chemical reactions at high temperatures have been considered extensively because of their importance to the heating effects on re-entry of space vehicles. Data on these reactions however, are not abundant and even when found there are discrepancies in data collected by various investigators. In particular, data for recombination reactions are calculated from the dissociation reactions or vice versa through the equilibrium constant. This involves the use of the principle of detailed balancing. This principle is discussed in reference to conditions where it is valid as well as to those where it is not valid. Related topics that merit further study or for which applicable information was available are briefly mentioned in an appendix to this report.

Johnson, R. E.↗
NASA NTRS2000

Detection of Extraterrestrial Ecology (Exoecology)

Researchers in the Astrobiology Technology Branch at Ames Research Center have begun investigating alternate concepts for the detection of extraterrestrial life. We suggest searching for extraterrestrial ecology, exoecology, as well as for extraterrestrial biology, exobiology. Ecology describes the interactions of living things with their environment. All ecosystems are highly constrained by their environment and are constrained by well-known system design principles. Ecology could exist wherever there is an energy source and living I things have discovered some means to capture, store, and use the available energy. Terrestrial ecosystems use as energy sources, light, organic molecules, and in thermal vents and elsewhere, simple inorganic molecules. Ecosystem behavior is controlled by matter and energy conservation laws and can be described by linear and nonlinear dynamic systems theory. Typically in an ecosystem different molecules are not in chemical equilibrium and scarce material is conserved, stored, or recycled. Temporal cycles and spatial variations are often observed. These and other -eneral principles of exoecology can help guide the search for extraterrestrial life. The chemical structure observed in terrestrial biology may be highly contingent on evolutionary accidents. Oxygen was not always abundant on Earth. Primitive sulfur bacteria use hydrogen sulfide and sulfur to perform photosynthesis instead of water and oxygen. Astrobiologists have assumed, for the sake of narrowing and focusing our life detection strategies, that extraterrestrial life will have detailed chemical similarities with terrestrial life. Such assumptions appear very reasonable and they allow us to design specific and highly sensitive life detection experiments. But the fewer assumptions we make, the less chance we have of being entirely wrong The best strategy for the detection of extraterrestrial life could be a mixed strategy. We should use detailed assumptions based on terrestrial biology to guide some but not all future searches for alien life. The systems principles of exoecology seem much more fundamental and inescapable than the terrestrial biology analogies of exobiology. We should search for exoecology as well as exobiology.

Jones, Harry↗
NASA NTRS1980

Influence of nonequilibrium radiation on heating of an ablating Jovian entry probe

The influence of non-local thermodynamic equilibrium (NLTE) radiative transfer on the entire shock-layer flow phenomena around a Jovian entry body is investigated. The flow in the shock layer is assumed to be viscous, axisymmetric, laminar, and in chemical equilibrium. The entry body considered is a 35-deg hyperboloid and the results have been obtained for the peak heating entry conditions. The results indicate that the radiative heating of the entry body is significantly higher under NLTE conditions.

Tiwari, S. N.↗
NASA NTRS1980

Volatile element chemistry in the solar nebula - Na, K, F, Cl, Br, and P

The results of the most extensive set to date of thermodynamic calculations on the equilibrium chemistry of several hundred compounds of the elements Na, K, F, Cl, Br, and P in a solar composition system are reported. Two extreme models of accretion are investigated. In one extreme complete chemical equilibrium between condensates and gases is maintained because the time scale for accretion is long compared to the time scale for cooling or dissipation of the nebula. Condensates formed in this homogeneous accretion model include several phases such as whitlockite, alkali feldspars, and apatite minerals which are found in chondrites. In the other extreme complete isolation of newly formed condensates from prior condensates and gases occurs due to a time scale for accretion that is short relative to the time required for nebular cooling or dissipation. The condensates produced in this heterogeneous accretion model include alkali sulfides, ammonium halides, and ammonium phosphates. None of these phases are found in chondrites. Available observations of the Na, K, F, Cl, Br, and P elemental abundances in the terrestrial planets are found to be compatible with the predictions of the homogeneous accretion model.

Fegley, B., Jr.↗
NASA NTRS1987

Cloud chemistry on Jupiter

Chemical equilibrium models used currently to interpret observations of Jupiter are reexamined using new data defining thermal profiles, which are substantially different from those used in the previous models. A model is developed for the chemical reactions controlling the composition of the upper troposphere on Jupiter, specifically the cloud-forming region from 10 bar to 0.1 bar, which includes, for the first time, the effects of aqueous chemistry on the composition and the vertical distribution of many measurable species in the atmosphere, identifying the factors influencing their abundances above the H2O cloud. The thermodynamic data for potential condensates on Jupiter, i.e., NH3(s), NH4SH(s), (NH4)2S(s), and H2S(s), are reexamined, recognizing the lack of data on sulfides for the temperature range of interest on Jupiter. Vertical profiles of mixing ratios for CO2, H2S, NH3, and H2, obtained for several assumed bulk abundances with respect to solar, are presented.

Carlson, Barbara E.↗