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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Chemical vapor deposition modeling for high temperature materials

The formalism for the accurate modeling of chemical vapor deposition (CVD) processes has matured based on the well established principles of transport phenomena and chemical kinetics in the gas phase and on surfaces. The utility and limitations of such models are discussed in practical applications for high temperature structural materials. Attention is drawn to the complexities and uncertainties in chemical kinetics. Traditional approaches based on only equilibrium thermochemistry and/or transport phenomena are defended as useful tools, within their validity, for engineering purposes. The role of modeling is discussed within the context of establishing the link between CVD process parameters and material microstructures/properties. It is argued that CVD modeling is an essential part of designing CVD equipment and controlling/optimizing CVD processes for the production and/or coating of high performance structural materials.

Gokoglu, Suleyman A.↗
NASA NTRSDate not supplied

Aqueous Alteration on the Ryugu Parent Body Constrained by Chemical Equilibrium Models

The composition of solid samples returned from the asteroid 162173 Ryugu byHayabusa2 indicates aqueous alteration of rocks that formed a parent body of Ryugu [1, 2]. As on parent bodies of carbonaceous chondrites [3-5], Ryugu materials could have went through (1) accretion of anhydrous and reduced rocky grains together with water-rich ices, (2) melting of ices in the body’s interior through release of radiogenic heat [6], and (3)aqueous alteration of rocky and organic materials that produced secondary minerals, salt- and organic-bearing water solutions, gases, and altered organic matter. Although the bulk chemical composition and major mineralogy (phyllosilicates, magnetite, pyrrhotite, carbonates, phosphates, etc.) of Ryugu [1,2]are similar to those of CI carbonaceous chondrites [3-5, 7], the lack of sulfates and a deficiency of oxygen in the returned samples suggest a distinct alteration pathway. Chondritic materials [3-5] do not indicate complete chemical equilibration though low-temperature parent body processes. However, calculations of chemical equilibria in modeling rock-water-gas type systems[e.g., 8, 9], could assess deviations of chondritic materials from equilibrium conditions and constrain partitioning of chemical elements between solid, aqueous, and gas phase for different stages of alteration. Here we constrained speciation of solid, aqueous, and gaseous phases during aqueous alteration on the Ryugu parent body through chemical equilibrium calculations.

M Yu Zolotov↗
NASA NTRS1997

A study of the physics and chemistry of TMC-1

We present a comprehensive study of the physical and chemical conditions along the TMC-1 ridge. Temperatures were estimated from observations of CH3CCH, NH3, and CO. Densities were obtained from a multitransition study of HC3N. The values of the density and temperature allow column densities for 13 molecular species to be estimated from statistical equilibrium calculations, using observations of rarer isotopomers where possible, to minimize opacity effects. The most striking abundance variations relative to HCO+ along the ridge were seen for HC3N, CH3CCH, and SO, while smaller variations were seen in CS, C2H, and HCN. On the other hand, the NH3, HNC, and N2H+ abundances relative to HCO+ were determined to be constant, indicating that the so-called NH3 peak in TMC-1 is probably a peak in the ammonia column density rather than a relative abundance peak. In contrast, the well-studied cyanopolyyne peak is most likely due to an enhancement in the abundance of long-chain carbon species. Comparisons of the derived abundances to the results of time-dependent chemical models show good overall agreement for chemical timescales around 10(5) yr. We find that the observed abundance gradients can be explained either by a small variation in the chemical timescale from 1.2 x 10(5) to 1.8 x 10(5) yr or by a factor of 2 change in the density along the ridge. Alternatively, a variation in the C/O ratio from 0.4 to 0.5 along the ridge produces an abundance gradient similar to that observed.

NASA Discipline Exobiology↗
NASA NTRS1989

A review of reaction rates and thermodynamic and transport properties for the 11-species air model for chemical and thermal nonequilibrium calculations to 30000 K

Reaction rate coefficients and thermodynamic and transport properties are provided for the 11-species air model which can be used for analyzing flows in chemical and thermal nonequilibrium. Such flows will likely occur around currently planned and future hypersonic vehicles. Guidelines for determining the state of the surrounding environment are provided. Approximate and more exact formulas are provided for computing the properties of partially ionized air mixtures in such environments.

Gupta, Roop N.↗
NASA NTRS1990

A review of reaction rates and thermodynamic and transport properties for an 11-species air model for chemical and thermal nonequilibrium calculations to 30000 K

Reaction rate coefficients and thermodynamic and transport properties are reviewed and supplemented for the 11-species air model which can be used for analyzing flows in chemical and thermal nonequilibrium up to temperatures of 3000 K. Such flows will likely occur around currently planned and future hypersonic vehicles. Guidelines for determining the state of the surrounding environment are provided. Curve fits are given for the various species properties for their efficient computation in flowfield codes. Approximate and more exact formulas are provided for computing the properties of partially ionized air mixtures in a high energy environment. Limitations of the approximate mixing laws are discussed for a mixture of ionized species. An electron number-density correction for the transport properties of the charged species is obtained. This correction has been generally ignored in the literature.

Gupta, Roop N.↗
NASA NTRS2000

Detailed Chemical Kinetic Modeling of Hydrazine Decomposition

The purpose of this research project is to develop and validate a detailed chemical kinetic mechanism for gas-phase hydrazine decomposition. Hydrazine is used extensively in aerospace propulsion, and although liquid hydrazine is not considered detonable, many fuel handling systems create multiphase mixtures of fuels and fuel vapors during their operation. Therefore, a thorough knowledge of the decomposition chemistry of hydrazine under a variety of conditions can be of value in assessing potential operational hazards in hydrazine fuel systems. To gain such knowledge, a reasonable starting point is the development and validation of a detailed chemical kinetic mechanism for gas-phase hydrazine decomposition. A reasonably complete mechanism was published in 1996, however, many of the elementary steps included had outdated rate expressions and a thorough investigation of the behavior of the mechanism under a variety of conditions was not presented. The current work has included substantial revision of the previously published mechanism, along with a more extensive examination of the decomposition behavior of hydrazine. An attempt to validate the mechanism against the limited experimental data available has been made and was moderately successful. Further computational and experimental research into the chemistry of this fuel needs to be completed.

Meagher, Nancy E.↗
DOE OSTI2025

Hyperplane decision trees as piecewise linear surrogate models for chemical process design

Recent trends in chemical engineering research point towards an increasing reliance on data-driven modeling approaches. Neural networks, for instance, have proven to be accurate when data is plentiful and high-dimensional, but in many cases, they require computationally-intensive training procedures. Here, in this work, we describe hyperplane decision trees (HT) as a highly expressive and low-compute machine learning model architecture. These models are locally linear and have linear decision boundaries, resulting in a piecewise linear model of the data. This property allows them to be converted into mixed-integer linear constraints which can be globally optimized. Our open-source PyTorch implementation of this method is a fast, flexible, and accessible way to build accurate piecewise linear models of data.

Decision trees↗
NASA NTRS1987

Chemical abundances in molecular clouds

At present approximately 70 interstellar molecules are known. The paper discusses methods for determining chemical abundances in interstellar clouds and presents results for the best studied regions, which include the 'spiral arm' clouds seen towards distant continuum sources, quiescent dark and giant clouds, and the gas in regions of active star formation. For many simple molecules, abundances are rather uniform over a range of densities and temperatures in quiescent clouds, in accord with gas phase, ion-molecule chemical models. Some striking chemical differences do exist both within and among clouds, however, particularly in star-forming regions.

Irvine, W. M.↗
NASA NTRS1992

NASA upper atmosphere research program: Research summaries, 1990 - 1991. Report to the Congress and the Environmental Protection Agency

The objectives, status, and accomplishments of the research tasks supported under the NASA Upper Atmosphere Research Program (UARP) are presented. The topics covered include the following: balloon-borne in situ measurements; balloon-borne remote measurements; ground-based measurements; aircraft-borne measurements; rocket-borne measurements; instrument development; reaction kinetics and photochemistry; spectroscopy; stratospheric dynamics and related analysis; stratospheric chemistry, analysis, and related modeling; and global chemical modeling.

Source record↗
NASA NTRS2007

Development of a Reactor Model for Chemical Conversion of Lunar Regolith

Lunar regolith will be used for a variety of purposes such as oxygen and propellant production and manufacture of various materials. The design and development of chemical conversion reactors for processing lunar regolith will require an understanding of the coupling among the chemical, mass and energy transport processes occurring at the length and time scales of the overall reactor with those occurring at the corresponding scales of the regolith particles. To this end, a coupled transport model is developed using, as an example, the reduction of ilmenite-containing regolith by a continuous flow of hydrogen in a flow-through reactor. The ilmenite conversion occurs on the surface and within the regolith particles. As the ilmenite reduction proceeds, the hydrogen in the reactor is consumed, and this, in turn, affects the conversion rate of the ilmenite in the particles. Several important quantities are identified as a result of the analysis. Reactor scale parameters include the void fraction (i.e., the fraction of the reactor volume not occupied by the regolith particles) and the residence time of hydrogen in the reactor. Particle scale quantities include the time for hydrogen to diffuse into the pores of the regolith particles and the chemical reaction time. The paper investigates the relationships between these quantities and their impact on the regolith conversion. Application of the model to various chemical reactor types, such as fluidized-bed, packed-bed, and rotary-bed configurations, are discussed.

Hedge, uday↗
NASA NTRS2009

Development of a Reactor Model for Chemical Conversion of Lunar Regolith

Lunar regolith will be used for a variety of purposes such as oxygen and propellant production and manufacture of various materials. The design and development of chemical conversion reactors for processing lunar regolith will require an understanding of the coupling among the chemical, mass and energy transport processes occurring at the length and time scales of the overall reactor with those occurring at the corresponding scales of the regolith particles. To this end, a coupled transport model is developed using, as an example, the reduction of ilmenite-containing regolith by a continuous flow of hydrogen in a flow-through reactor. The ilmenite conversion occurs on the surface and within the regolith particles. As the ilmenite reduction proceeds, the hydrogen in the reactor is consumed, and this, in turn, affects the conversion rate of the ilmenite in the particles. Several important quantities are identified as a result of the analysis. Reactor scale parameters include the void fraction (i.e., the fraction of the reactor volume not occupied by the regolith particles) and the residence time of hydrogen in the reactor. Particle scale quantities include the time for hydrogen to diffuse into the pores of the regolith particles and the chemical reaction time. The paper investigates the relationships between these quantities and their impact on the regolith conversion. Application of the model to various chemical reactor types, such as fluidized-bed, packed-bed, and rotary-bed configurations, are discussed.

Hegde, U.↗
DOE OSTI2024

Toward first principles-based simulations of dense hydrogen

Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g., planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement fusion. There exists experimental data for the equation of state, conductivity, and Thomson scattering spectra. However, the analysis of the measurements at extreme pressures and temperatures typically involves additional model assumptions, which makes it difficult to assess the accuracy of the experimental data rigorously. On the other hand, theory and modeling have produced extensive collections of data. They originate from a very large variety of models and simulations including path integral Monte Carlo (PIMC) simulations, density functional theory (DFT), chemical models, machine-learned models, and combinations thereof. At the same time, each of these methods has fundamental limitations (fermion sign problem in PIMC, approximate exchange–correlation functionals of DFT, inconsistent interaction energy contributions in chemical models, etc.), so for some parameter ranges accurate predictions are difficult. Recently, a number of breakthroughs in first principles PIMC as well as in DFT simulations were achieved which are discussed in this review. Here we use these results to benchmark different simulation methods. We present an update of the hydrogen phase diagram at high pressures, the expected phase transitions, and thermodynamic properties including the equation of state and momentum distribution. Furthermore, we discuss available dynamic results for warm dense hydrogen, including the conductivity, dynamic structure factor, plasmon dispersion, imaginary-time structure, and density response functions. We conclude by outlining strategies to combine different simulations to achieve accurate theoretical predictions that are based on first principles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2004

Radiolytic Model for Chemical Composition of Europa's Atmosphere and Surface

The overall objective of the present effort is to produce models for major and selected minor components of Europa s neutral atmosphere in 1-D versus altitude and in 2-D versus altitude and longitude or latitude. A 3-D model versus all three coordinates (alt, long, lat) will be studied but development on this is at present limited by computing facilities available to the investigation team. In this first year we have focused on 1-D modeling with Co-I Valery Shematovich s Direct Simulation Monte Carlo (DSMC) code for water group species (H2O, O2, O, OH) and on 2-D with Co-I Mau Wong's version of a similar code for O2, O, CO, CO2, and Na. Surface source rates of H2O and O2 from sputtering and radiolysis are used in the 1-D model, while observations for CO2 at the Europa surface and Na detected in a neutral cloud ejected from Europa are used, along with the O2 sputtering rate, to constrain source rates in the 2-D version. With these separate approaches we are investigating a range of processes important to eventual implementation of a comprehensive 3-D atmospheric model which could be used to understand present observations and develop science requirements for future observations, e.g. from Earth and in Europa orbit. Within the second year we expect to merge the full water group calculations into the 2-D version of the DSMC code which can then be extended to 3-D, pending availability of computing resources. Another important goal in the second year would be the inclusion of sulk and its more volatile oxides (SO, SO2).

Cooper, John F.↗
NASA NTRS1995

Modeling complex chemical effects in turbulent nonpremixed combustion

Virtually all of the energy derived from the consumption of combustibles occurs in systems which utilize turbulent fluid motion. Since combustion is largely related to the mixing of fluids and mixing processes are orders of magnitude more rapid when enhanced by turbulent motion, efficiency criteria dictate that chemically powered devices necessarily involve fluid turbulence. Where combustion occurs concurrently with mixing at an interface between two reactive fluid bodies, this mode of combustion is called nonpremixed combustion. This is distinct from premixed combustion where flame-fronts propagate into a homogeneous mixture of reactants. These two modes are limiting cases in the range of temporal lag between mixing of reactants and the onset of reaction. Nonpremixed combustion occurs where this lag tends to zero, while premixed combustion occurs where this lag tends to infinity. Many combustion processes are hybrids of these two extremes with finite non-zero lag times. Turbulent nonpremixed combustion is important from a practical standpoint because it occurs in gas fired boilers, furnaces, waste incinerators, diesel engines, gas turbine combustors, and afterburners etc. To a large extent, past development of these practical systems involved an empirical methodology. Presently, efficiency standards and emission regulations are being further tightened (Correa 1993), and empiricism has had to give way to more fundamental research in order to understand and effectively model practical combustion processes (Pope 1991). A key element in effective modeling of turbulent combustion is making use of a sufficiently detailed chemical kinetic mechanism. The prediction of pollutant emission such as oxides of nitrogen (NO(x)) and sulphur (SO(x)) unburned hydrocarbons, and particulates demands the use of detailed chemical mechanisms. It is essential that practical models for turbulent nonpremixed combustion are capable of handling large numbers of 'stiff' chemical species equations.

Smith, Nigel S. A.↗
NASA NTRS2011

Consequence and Resilience Modeling for Chemical Supply Chains

The U.S. chemical sector produces more than 70,000 chemicals that are essential material inputs to critical infrastructure systems, such as the energy, public health, and food and agriculture sectors. Disruptions to the chemical sector can potentially cascade to other dependent sectors, resulting in serious national consequences. To address this concern, the U.S. Department of Homeland Security (DHS) tasked Sandia National Laboratories to develop a predictive consequence modeling and simulation capability for global chemical supply chains. This paper describes that capability , which includes a dynamic supply chain simulation platform called N_ABLE(tm). The paper also presents results from a case study that simulates the consequences of a Gulf Coast hurricane on selected segments of the U.S. chemical sector. The case study identified consequences that include impacted chemical facilities, cascading impacts to other parts of the chemical sector. and estimates of the lengths of chemical shortages and recovery . Overall. these simulation results can DHS prepare for and respond to actual disruptions.

Stamber, Kevin L.↗
NASA NTRS1996

A-priori testing of sub-grid models for chemically reacting nonpremixed turbulent shear flows

The beta-assumed-pdf approximation of (Cook & Riley 1994) is tested as a subgrid model for the LES computation of nonpremixed turbulent reacting flows, in the limit of cold infinitely fast chemistry, for two plane turbulent mixing layers with different degrees of intermittency. Excellent results are obtained for the computation of integrals properties such as product mass fraction, and the model is applied to other quantities such as powers of the temperature and the pdf of the scalar itself. Even in these cases the errors are small enough to be useful in practical applications. The analysis is extended to slightly out of equilibrium problems such as the generation of radicals, and formulated in terms of the pdf of the scalar gradients. It is shown that the conditional gradient distribution is universal in a wide range of cases whose limits are established. Within those limits, engineering approximations to the radical concentration are also possible. It is argued that the experiments in this paper are essentially in the limit of infinite Reynolds number.

Jimenez, J.↗
NASA NTRS1997

Interpretation of Trace Gas Data Using Inverse Methods and Global Chemical Transport Models

This is a theoretical research project aimed at: (1) development, testing, and refining of inverse methods for determining regional and global transient source and sink strengths for long lived gases important in ozone depletion and climate forcing, (2) utilization of inverse methods to determine these source/sink strengths which use the NCAR/Boulder CCM2-T42 3-D model and a global 3-D Model for Atmospheric Transport and Chemistry (MATCH) which is based on analyzed observed wind fields (developed in collaboration by MIT and NCAR/Boulder), (3) determination of global (and perhaps regional) average hydroxyl radical concentrations using inverse methods with multiple titrating gases, and, (4) computation of the lifetimes and spatially resolved destruction rates of trace gases using 3-D models. Important goals include determination of regional source strengths of methane, nitrous oxide, and other climatically and chemically important biogenic trace gases and also of halocarbons restricted by the Montreal Protocol and its follow-on agreements and hydrohalocarbons used as alternatives to the restricted halocarbons.

Prinn, Ronald G.↗