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Results for “Chemical reaction progress”

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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Structure Of Flame Balls At Low Lewis-number (SOFBALL)

The work has encompassed several topics related to the experimental and theoretical study of combustion limits in premixed flames at microgravity. These topics include (1) flame structure and stability at low Lewis number (which is the basis for the SOFBALL space flight experiment), (2) flame propagation and extinction in cylindrical tubes, and (3) experimental simulation of combustion processes using autocatalytic chemical reactions. Progress on each of these topics is outlined.

Ronney, Paul D.↗
NASA NTRS1993

The quantum dynamics of electronically nonadiabatic chemical reactions

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.

Truhlar, Donald G.↗
NASA NTRS1999

Development of a Pressure-Fed Rocket Engine Using Hydrogen Peroxide and JP-8

A pressure-fed rocket engine using hydrogen peroxide and JP-8 was designed and demonstrated for upper stage space transportation applications. The engine utilizes silver plated screen catalyst to decompose 85% hydrogen peroxide (by weight). The decomposed high-temperature gas causes the JP-8 to auto-ignite and undergo chemical reaction. An ablative chamber using silica phenolic was used as the combustion chamber. The present effort includes catalyst development, injector evaluation, and chamber char and erosion characterization. Wagonwheel-type distribution and support plates were used in the catalyst bed design to reduce pressure drop, to increase active area, and to avoid flow channeling. Various fuel injection and mixing approaches were investigated and the combustion efficiency was in the range from 89 to 98%, depending on injector design and operating conditions. Fuel film cooling, up to 40% of the total fuel flow, was found to be ineffective with the current engine configuration. A ring injector was selected because of the satisfactory performance and its low cost. The char and erosion rates were determined through hot-fire tests. The char depth was found to be a function of axial distance, which was related to the progress of chemical reaction. Correlation of the char and erosion rates was developed as a design database for future applications,

Wu, P.-K.↗
NASA NTRS1991

Segregation parameters and pair-exchange mixing models for turbulent nonpremixed flames

The progress of chemical reactions in nonpremixed turbulent flows depends on the coexistence of reactants, which are brought together by mixing. The degree of mixing can strongly influence the chemical reactions and it can be quantified by segregation parameters. In this paper, the relevance of segregation parameters to turbulent mixing and chemical reactions is explored. An analysis of the pair-exchange mixing models is performed and an explanation is given for the peculiar behavior of such models in homogeneous turbulence. The nature of segregation parameters in a H2/Ar-air nonpremixed jet flame is investigated. The results show that Monte Carlo simulation with the modified Curl's mixing model predicts segregation parameters in close agreement with the experimental values, providing an indirect validation for the theoretical model.

Chen, J.-Y.↗
NASA NTRS1986

Theoretical research program to study chemical reactions in AOTV bow shock tubes

Progress in the development of computational methods for the characterization of chemical reactions in aerobraking orbit transfer vehicle (AOTV) propulsive flows is reported. Two main areas of code development were undertaken: (1) the implementation of CASSCF (complete active space self-consistent field) and SCF (self-consistent field) analytical first derivatives on the CRAY X-MP; and (2) the installation of the complete set of electronic structure codes on the CRAY 2. In the area of application calculations the main effort was devoted to performing full configuration-interaction calculations and using these results to benchmark other methods. Preprints describing some of the systems studied are included.

Taylor, P.↗
NASA NTRS1985

Stratospheric chemistry

Recent improvements in the data base for the currently identified reactions describing the chemistry of the major families of trace gas species, HO(x), NO(x), ClO(x), and hydrocarbons are assessed. The important coupling reactions between the families are introduced progressively. Chemical aspects such as heterogeneous reactions and reactions of sodium species, the importance of which are not yet completely established, are discussed. Recent attempts to reconcile some of the more unexpected kinetic behavior which has emerged from the extensive experimental studies of key reactions with current reaction rate theory are also examined. The uncertainties in the current kinetic and photochemical data base is given. The prospects for improvement of data for known reactions of atmospheric importance as well as for the identification of gaps in the chemical description of the atmosphere.

Cox, R. A.↗
NASA NTRS1995

Scramjet Performance Assessment Using Water Absorption Diagnostics (U)

Simultaneous multiple path measurements of temperature and H2O concentration will be presented for the AIMHYE test entries in the NASA Ames 16-Inch Shock Tunnel. Monitoring the progress of high temperature chemical reactions that define scramjet combustor efficiencies is a task uniquely suited to nonintrusive optical diagnostics. One application strategy to overcome the many challenges and limitations of nonintrusive measurements is to use laser absorption spectroscopy coupled with optical fibers. Absorption spectroscopic techniques with rapidly tunable lasers are capable of making simultaneous measurements of mole fraction, temperature, pressure, and velocity. The scramjet water absorption diagnostic was used to measure combustor efficiency and was compared to thrust measurements using a nozzle force balance and integrated nozzle pressures to develop a direct technique for evaluating integrated scramjet performance. Tests were initially performed with a diode laser tuning over a water absorption feature at 1391.7 nm. A second diode laser later became available at a wavelength near 1343.3 nm covering an additional water absorption feature and was incorporated in the system for a two-wavelength technique. Both temperature and mole fraction can be inferred from the lineshape analysis using this approach. Additional high temperature spectroscopy research was conducted to reduce uncertainties in the scramjet application. The lasers are optical fiber coupled to ports at the combustor exit and in the nozzle region. The output from the two diode lasers were combined in a single fiber, and the resultant two-wavelength beam was subsequently split into four legs. Each leg was directed through 60 meters of optical fiber to four combustor exit locations for measurement of beam intensity after absorption by the water within the flow. Absorption results will be compared to 1D combustor analysis using RJPA and nozzle CFD computations as well as to data from a nozzle metric balance measuring thrust and integrated pressure measurements along the length of the nozzle. Assessment of its value as a combustor performance evaluation tool will be conducted.

Cavolowsky, John A.↗
NASA NTRS1991

Combustion of liquid fuel droplets in supercritical conditions

A comprehensive analysis of liquid-fuel droplet combustion in both sub- and super-critical environments has been conducted. The formulation is based on the complete conservation equations for both gas and liquid phases, and accommodates finite-rate chemical kinetics and a full treatment of liquid-vapor phase equilibrium at the droplet surface. The governing equations and the associated interface boundary conditions are solved numerically using a fully coupled, implicit scheme with the dual time-stepping integration technique. The model is capable of treating the entire droplet history, including the transition from the subcritical to the supercritical state. As a specific example, the combustion of n-pentane fuel droplets in air is studied for pressures of 5-140 atm. Results indicate that the ambient gas pressure exerts significant control of droplet gasification and burning processes through its influences on the fluid transport, gas/liquid interface thermodynamics, and chemical reactions. The droplet gasification rate increases progressively with pressure. However, the data for the overall burnout time exhibits a significant variation near the critical burning pressure, mainly as a result of reduced mass-diffusion rate and latent heat of vaporization with increased pressure. The influence of droplet size on the burning characteristics is also noted.

Shuen, J. S.↗
NASA NTRS1992

Combustion of liquid-fuel droplets in supercritical conditions

A comprehensive analysis of liquid-fuel droplet combustion in both subcritical and supercritical environments has been conducted. The formulation is based on the complete conservation equations for both gas and liquid phases, and accommodates variable thermophysical properties, finite-rate chemical kinetics, and a full treatment of liquid-vapor phase equilibrium at the drop surface. The governing equations and associated interfacial boundary conditions are solved numerically using a fully coupled, implicit scheme with the dual time-stepping integration technique. The model is capable of treating the entire droplet history, including the transition from the subcritical to supercritical state. As a specific example, the combustion of n-pentane fuel droplets in air is studied for pressures in the range of 5-140 atm. Results indicate that the ambient gas pressure exerts significant control of droplet gasification and burning processes through its influence on fluid transport, gas-liquid interfacial thermodynamics, and chemical reactions. The droplet gasification rate increases progressively with pressure. However, the data for the overall burnout time exhibit a considerable change in the combustion mechanism at the critical pressure, mainly as a result of reduced mass diffusivity and latent heat of vaporization with increased pressure.

Shuen, J. S.↗
NASA NTRS1993

Supercritical droplet combustion and related transport phenomena

An overview of recent advances in theoretical analyses of supercritical droplet vaporization and combustion is conducted. Both hydrocarbon and cryogenic liquid droplets over a wide range of thermodynamic states are considered. Various important high-pressure effects on droplet behavior, such as thermodynamic non-ideality, transport anomaly, and property variation, are reviewed. Results indicate that the ambient gas pressure exerts significant control of droplet gasification and burning processes through its influence on fluid transport, gas-liquid interfacial thermodynamics, and chemical reactions. The droplet gasification rate increases progressively with pressure. However, the data for the overall burnout time exhibit a considerable change in the combustion mechanism at the criticl pressure, mainly as a result of reduced mass diffusivity and latent heat of vaporization with increased pressure. The influence of droplet size on the burning characteristics is also noted.

Yang, Vigor↗
NASA NTRS1992

Computed potential energy surfaces for chemical reactions

The work on the NH + NO system which was described in the last progress report was written up and a draft of the manuscript is included in the appendix. The appendix also contains a draft of a manuscript on an Ar + H + H surface. New work which was completed in the last six months includes the following: (1) calculations on the (1)CH2 + H2O, H2 + HCOH, and H2 + H2CO product channels in the CH3 + OH reaction; (2) calculations for the NH2 + O reaction; (3) calculations for the CH3 + O2 reaction; and (4) calculations for CH3O and the two decomposition channels--CH2OH and H + H2CO. Detailed descriptions of this work will be given in manuscripts; however, brief descriptions of the CH3 + OH and CH3 + O2 projects are given.

Heinemann, K.↗