Search NASA⌕ Search

SEARCH · Search NASA

Results for “Kinetic model data”

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 55 records · Page 3

An in situ X ray diffraction study of the kinetics of the Ni2SiO4 olivine-spinel transformation

The kinetics of the olivine-spinel transformation in Ni2SiO4 were investigated in an in situ X-ray diffraction experiments in which synchrotron radiation was used as an X-ray source. The starting material was Ni2SO4 olivine which was hot-pressed in situ at 980 C and 2.5 GPa; during the transformation, X-ray diffraction patterns were collected at intervals of 30 or 120 sec. The kinetic data were analyzed using Cahn's (1956) model. The activation energy for growth at 3.6-3.7 GPa was estimated as 438 + or - 199 kJ/mol. It is shown that, in order to make significant extrapolations of the kinetic data to a geological scale, the dependence of the rates of both nucleation and growth on temperature and pressure must be evaluated separately.

Rubie, D. C.↗

Analysis of thermo-chemical nonequilibrium models for carbon dioxide flows

The aerothermodynamics of thermochemical nonequilibrium carbon dioxide flows is studied. The chemical kinetics models of McKenzie and Park are implemented in separate three-dimensional computational fluid dynamics codes. The codes incorporate a five-species gas model characterized by a translational-rotational and a vibrational temperature. Solutions are obtained for flow over finite length elliptical and circular cylinders. The computed flowfields are then employed to calculate Mach-Zehnder interferograms for comparison with experimental data. The accuracy of the chemical kinetics models is determined through this comparison. Also, the methodology of the three-dimensional thermochemical nonequilibrium code is verified by the reproduction of the experiments.

Rock, Stacey G.↗

Satellite Observations and Chemistry Climate Models - A Meandering Path Towards Better Predictions

Knowledge of the chemical and dynamical processes that control the stratospheric ozone layer has grown rapidly since the 1970s, when ideas that depletion of the ozone layer due to human activity were put forth. The concept of ozone depletion due to anthropogenic chlorine increase is simple; quantification of the effect is much more difficult. The future of stratospheric ozone is complicated because ozone is expected to increase for two reasons: the slow decrease in anthropogenic chlorine due to the Montreal Protocol and its amendments and stratospheric cooling caused by increases in carbon dioxide and other greenhouse gases. Prediction of future ozone levels requires three-dimensional models that represent physical, photochemical and radiative processes, i.e., chemistry climate models (CCMs). While laboratory kinetic and photochemical data are necessary inputs for a CCM, atmospheric measurements are needed both to reveal physical and chemical processes and for comparison with simulations to test the conceptual model that CCMs represent. Global measurements are available from various satellites including but not limited to the LIMS and TOMS instruments on Nimbus 7 (1979 - 1993), and various instruments on the Upper Atmosphere Research Satellite (1991 - 2005), Envisat (2002 - ongoing), Sci-Sat (2003 - ongoing) and Aura (2004 - ongoing). Every successful satellite instrument requires a physical concept for the measurement, knowledge of physical chemical properties of the molecules to be measured, and stellar engineering to design an instrument that will survive launch and operate for years with no opportunity for repair but providing enough information that trend information can be separated from any instrument change. The on-going challenge is to use observations to decrease uncertainty in prediction. This talk will focus on two applications. The first considers transport diagnostics and implications for prediction of the eventual demise of the Antarctic ozone hole. The second focuses on the upper stratosphere, where ozone is predicted to increase both due to chlorine decrease and due to temperature decrease expected as a result of increased concentrations Of CO2 and other greenhouse gases. Both applications show how diagnostics developed from global observations are being used to explain why the ozone response varies among CCM predictions for stratospheric ozone in the 21st century.

Douglass, Anne R.↗

Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies Evaluation Number 16. Supplement to Evaluation 15: Update of Key Reactions

This is the supplement to the fifteenth in a series of evaluated sets of rate constants and photochemical cross sections compiled by the NASA Panel for Data Evaluation. The data are used primarily to model stratospheric and upper tropospheric processes, with particular emphasis on the ozone layer and its possible perturbation by anthropogenic and natural phenomena. Copies of this evaluation are available in electronic form and may be printed from the following Internet URL: http://jpldataeval.jpl.nasa.gov/.

atmospheric modeling↗

Investigation of metal hydride materials as hydrogen reservoirs for metal-hydrogen batteries

The performance and suitability of various metal hydride materials were examined for use as possible hydrogen storage reservoirs for secondary metal-hydrogen batteries. Lanthanum pentanickel hydride appears as a probable candidate in terms of stable hydrogen supply under feasible thermal conditions. A kinetic model describing the decomposition rate data of the hydride has been developed.

ONISCHAK↗

An experimental and analytical study of acetylene and ethylene oxidation behind shock waves

An experimental and analytical study of the oxidation of acetylene and ethylene behind incident shock waves was carried out over the temperature range 1815-2365 K at reaction pressures between 1.1 and 1.7 atm. The oxidation process was monitored by measuring radiation from carbon dioxide, carbon monoxide, and the reaction O + CO yields CO2 + h nu. The recorded emission profiles were analyzed to obtain concentrations for carbon dioxide, carbon monoxide, and the product of oxygen atom and the carbon monoxide concentrations. On the basis of this data and induction time data reported in the literature, kinetic models for acetylene and ethylene oxidation were assembled.

Jachimowski, C. J.↗

Laser processing

Progress in the Progress ceramic materials is reported. Experiments and models for sintering and microstructure evolution are described. Models and data for understanding the kinetics of grain boundary motion and of pore coarsening and new materials for fuel cells and batteries; are developed. New experimental techniques using lasers for forming fine, monosized powders and for forming stable and metastable structures from liquids, and solar materials research are also developed. Colloidal science and ceramics processing are explored; and research programs on the presintering science necessary for controlled green microstructures are outlined.

Source record↗

Influence of diffusion and convective transport on dendritic growth in dilute alloys

Experimentation has been carried out in which the kinetics and morphology of dendritic growth were measured as a function of thermal supercooling, solute concentration, and spatial orientation of the dendritic growth axis. The crystal growth system studied is succinonitrile, NC(CH2)2CN, with additions of argon (up to 0.1 mole percent). This system is especially useful as a model for alloy studies because kinetic data are available for high purity (7-9's) succinonitrile. The influence of the solute, at fixed thermal supercooling, is to increase the growth velocity and correspondingly decrease intrinsic crystal dimensions. Morphological measurements are described in detail relating tip size, perturbation wavelength, supercooling, and solute concentration. The analysis of these effects based on morphological stability theory is also discussed, and experiments permitting the separation of convective and diffusive heat transport during crystal growth of succinonitrile are described. The studies underscore the importance of gravitationally-induced buoyancy effects on crystal growth.

Glicksman, M. E.↗

An X-ray photoelectron spectroscopy study of the thermal nitridation of SiO2/Si

The dependence of the nitrogen distribution in thermally nitrided SiO2 films on the nitridation time and temperature has been studied by means of X-ray photoelectron spectroscopy (XPS). The photoelectron peak intensities were measured by fitting Voigt profiles to the XPS spectra and were used to calculate the film composition as a function of film depth, applying an analytical method described in detail. The times of appearance of the maxima in interfacial nitrogen concentration are shown for 800, 1000, and 1150 C, and the data are related to a kinetic model of Vasquez and Madhukar (1985), which considers the effect of interfacial strain on the nitridation kinetics. In addition, the intensity of a fluorine marker (from the HF used in the etching step) was found to correlate with the nitrogen concentration. It is postulated that the F bonds preferentially to defects. This hypothesis and the measured F intensities are consistent with the proposed strain-dependent energy of defect formation.

Vasquez, R. P.↗

Accelerated Aging of Lead-Free Propellant

Following higher than expected 2-NDPA depletion rates in a lead-free doublebase formulation (RPD-422), an accelerated aging study was conducted to verify the depletion rates. A test plan was prepared to compare the aging characteristics of lead-free propellant and NOSIH-AA2. The study was also designed to determine which lead-free ballistic modifiers accelerated 2-NDPA depletion. The increased depletion rate occurred in propellants containing monobasic copper salicylate. Four lead-free propellants were then formulated to improved aging characteristics over previous lead-free propellant formulations. The new formulations reduced or replaced the monobasic copper salicylate. The new formulations had improved aging characteristics. Their burn rates, however, were unacceptable for use in a 2.75 inch rocket. To compare aging characteristics, stabilizer depletion rates of RPD-422, AA2, M28, and RLC 470/6A were measured or taken from the literature. The data were fit to a kinetic model. The model contained first and zero order terms which allowed the stabilizer concentration to go to zero. In the model, only the concentration of the primary stabilizer was considered. Derivatives beyond the first nitrated or nitroso derivative of 2-NPDA were not considered. The rate constants were fit to the Arrhenius equation and extrapolated to lower temperatures. The time to complete stabilizer depletion was estimated using the kinetic model. The four propellants were compared and the RPD-422 depleted faster at 45 C than both A22 and M28. These types of predictions depend on the validity of the model and on confidence in the Arrhenius relationship holding at lower temperatures. At 45 C, the zero order portion of the model dominates the depletion rate.

Furrow, Keith W.↗

Computation Molecular Kinetics Model of HZE Induced Cell Cycle Arrest

Cell culture models play an important role in understanding the biological effectiveness of space radiation. High energy and charge (HZE) ions produce prolonged cell cycle arrests at the G1/S and G2/M transition points in the cell cycle. A detailed description of these phenomena is needed to integrate knowledge of the expression of DNA damage in surviving cells, including the determination of relative effectiveness factors between different types of radiation that produce differential types of DNA damage and arrest durations. We have developed a hierarchical kinetics model that tracks the distribution of cells in various cell phase compartments (early G1, late G1, S, G2, and M), however with transition rates that are controlled by rate-limiting steps in the kinetics of cyclin-cdk's interactions with their families of transcription factors and inhibitor molecules. The coupling of damaged DNA molecules to the downstream cyclin-cdk inhibitors is achieved through a description of the DNA-PK and ATM signaling pathways. For HZE irradiations we describe preliminary results, which introduce simulation of the stochastic nature of the number of direct particle traversals per cell in the modulation of cyclin-cdk and cell cycle population kinetics. Comparison of the model to data for fibroblast cells irradiated photons or HZE ions are described.

Cucinotta, Francis A.↗

Predicting the Effects of Test Media in Ground-Based Propulsion Testing

This paper discusses the progress of work which began in mid-2004 sponsored by the Office of the Secretary of Defense (OSD) Test & Evaluation/Science & Technology (T&E/S&T) Program. The purpose of the work is to improve the state of the art of CFD capabilities for predicting the effects of the test media on the flameholding characteristics in scramjet engines. The program has several components including the development of advance algorithms and models for simulating engine flowpaths as well as a fundamental experimental and diagnostic development effort to support the formulation and validation of the mathematical models. The paper will provide details of current work involving the development of phenomenological models for Reynolds averaged Navier-Stokes codes, large-eddy simulation techniques and reduced-kinetics models. Experiments that will provide data for the modeling efforts will also be described, along with with the associated nonintrusive diagnostics used to collect the data.

Drummond, J. Philip↗

The Central Engine of GRB 130831A and the Energy Breakdown of a Relativistic Explosion

Gamma-ray bursts (GRBs) are the most luminous explosions in the Universe, yet the nature and physical properties of their energy sources are far from understood. Very important clues, however, can be inferred by studying the afterglows of these events. We present optical and X-ray observations of GRB 130831A obtained by Swift, Chandra, Skynet, Reionization And Transients Infra-Red camera, Maidanak, International Scientific Optical-Observation Network, Nordic Optical Telescope, Liverpool Telescope and Gran Telescopio Canarias. This burst shows a steep drop in the X-ray light curve at asymptotically equal to 10(exp 5) s after the trigger, with a power-law decay index of alpha that is approximately 6. Such a rare behaviour cannot be explained by the standard forward shock (FS) model and indicates that the emission, up to the fast decay at 10(exp 5) s, must be of internal origin, produced by a dissipation process within an ultrarelativistic outflow. We propose that the source of such an outflow, which must produce the X-ray flux for an asymptotically equal to 1 d in the cosmological rest frame, is a newly born magnetar or black hole. After the drop, the faint X-ray afterglow continues with a much shallower decay. The optical emission, on the other hand, shows no break across the X-ray steep decrease, and the late-time decays of both the X-ray and optical are consistent. Using both the X-ray and optical data, we show that the emission after an asymptotically equal to 10(exp 5) scan be explained well by the FS model. We model our data to derive the kinetic energy of the ejecta and thus measure the efficiency of the central engine of a GRB with emission of internal origin visible for a long time. Furthermore, we break down the energy budget of this GRB into the prompt emission, the late internal dissipation, the kinetic energy of the relativistic ejecta,and compare it with the energy of the associated supernova, SN 2013 fu.

radiation mechanisms: non-thermal – shock waves ↗

PMT F7 Silver Standard Material Properties Characterization

PMT F7 epoxy resin was characterized to capture the material's thermochemical and thermo-mechanical properties. DSC testing was performed and the data was used to develop a cure kinetics model which predicts the material cure response and specific heat capacity. TMA and DMA testing were performed and the data was used to develop thermo-mechanical models which predict the material CTE, cure shrinkage, and modulus evolution with cure. Convergent Manufacturing Technologies US determined test parameters, analyzed data, and performed model fitting. NASA completed tests and provided data to Convergent Manufacturing Technologies US.

Epoxy↗

Modeling the complete Otto cycle: Preliminary version

A description is given of the equations and the computer program being developed to model the complete Otto cycle. The program incorporates such important features as: (1) heat transfer, (2) finite combustion rates, (3) complete chemical kinetics in the burned gas, (4) exhaust gas recirculation, and (5) manifold vacuum or supercharging. Changes in thermodynamic, kinetic and transport data as well as model parameters can be made without reprogramming. Preliminary calculations indicate that: (1) chemistry and heat transfer significantly affect composition and performance, (2) there seems to be a strong interaction among model parameters, and (3) a number of cycles must be calculated in order to obtain steady-state conditions.

Zeleznik, F. J.↗

Modeling the complete Otto cycle - Preliminary version

A description is given of the equations and the computer program being developed to model the complete Otto cycle. The program incorporates such important features as: (1) heat transfer, (2) finite combustion rates, (3) complete chemical kinetics in the burned gas, (4) exhaust gas recirculation, and (5) manifold vacuum or supercharging. Changes in thermodynamic, kinetic and transport data as well as model parameters can be made without reprogramming. Preliminary calculations indicate that: (1) chemistry and heat transfer significantly affect composition and performance, (2) there seems to be a strong interaction among model parameters, and (3) a number of cycles must be calculated in order to obtain steady-state conditions.

Zeleznik, F. J.↗

The compositional structure and the effects of exothermicity in an unpremixed planar jet flame

Results are presented of direct numerical simulations (DNS) of a randomly perturbed compressible, spatially developing planar jet under the influence of a finite rate Arrhenius chemical reaction of the type F + O yields Product + Heat. The objectives of the simulations are to assess the compositional structure of the flame and to determine the influence of reaction exothermicity by means of statistical sampling of the data generated by DNS. It is shown that even with this idealized kinetics model, the simulated results exhibit features in accordance with experimental data. These results indicate that the Damkoehler number is an important parameter in determining the statistical composition of the reacting field, and that the results are insensitive to the mechanism by which this parameter is varied. It is demonstrated that as the intensity of mixing is increased and the effect of finite rate chemistry is more pronounced, the magnitudes of the ensemble mean and rms of the product mass fraction decrease, and those of the reactants mass fraction increase. Also, at higher mixing rates the joint probability density functions of the reactants' mass fractions shift towards higher values within the composition domain indicating a lower reactedness. These trends are consistent with those observed experimentally and are very useful in portraying the statistical structure of non-equilibrium diffusion flames. The DNS generated data are also utilized to examine the applicability of the 'laminar diffusion flamelet model' in predicting the rate of the reactant conversion with finite rate chemistry. This examination indicates that the bounds of the product formation scale reasonably well with those obtained by the flamelet model. However, in the range of the relatively low values of the Damkoehler numbers considered, the scatter of the results is substantially more than that to be completely determined by the closure.

Steinberger, C. J.↗

Kinetics of template-directed pyrophosphate-linked dideoxyguanylate synthesis as a function of 2-MeImpdG and poly(C) concentration: insights into the mechanism

Aqueous solutions of deoxyguanosine 5'-monophosphate 2-methylimidazolide, 2-MeImpdG, yield primarily deoxyguanosine 5'-monophosphate, 5'dGMP, and pyrophosphate-linked dideoxyguanylate, dG5'ppdG, abbreviated G2p (see Chart 1). The initial rate of G2p formation, d[G2p]/dt in M h-1, determined at 23 degrees C, pH 7.8, 1.0 M NaCl and 0.2 M Mg2+ by timed high-performance liquid chromatography (HPLC) analysis, exhibits a second-order dependence on 2-MeImpdG concentration, [G]o, indicating a bimolecular mechanism of dimerization in the range 0.02 M < or = [G]o < or = 0.09 M. In the presence of polycytidylate, poly(C), G2p synthesis is accelerated and oligodeoxyguanylate products are formed by incorporation of 2-MeImpdG molecules. The kinetics of G2p formation as a function of both monomer and polymer concentration, expressed in C equivalents, were also determined under the above conditions and exhibited a complex behavior. Specifically, at a constant [poly(C)], values of d[G2p]/dt typically increased with [G]o with a parabolic upward curvature. At a constant [G]o, values of d[G2p]/dt increase with [poly(C)], but level off at the higher poly(C) concentrations. As [G]o increases this saturation occurs at a higher poly(C) concentration, a result opposite to expectation for a simple complexation of two reacting monomers with the catalyst prior to reaction. Nevertheless, these results are shown to be quantitatively consistent with a template-directed (TD) mechanism of dimerization where poly(C) acts as the template to bind 2-MeImpdG in a cooperative manner and lead, for the first time, to the formulation of principles that govern template-directed chemistry. Analysis of the kinetic data via a proposed TD cooperative model provides association constants for the affinity between polymer and monomer and the intrinsic reactivity of 2-MeImpdG toward pyrophosphate synthesis. To the best of our knowledge, poly(C)/2-MeImpdG is the first system that could serve as a textbook example of a TD reaction under conditions such that the template is fully saturated by monomers and under conditions that it is not.

NASA Discipline Exobiology↗