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Results for “Kinetic Modelling”

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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Application of soot carbonization kinetics to deduce meaningful soot formation rates in premixed flat flames

Soot formation rates measured in fuel-rich premixed flat flames are frequently used to calibrate or validate chemical kinetic models of soot formation. Unfortunately, these flames feature an extended region of soot precursor particle inception and carbonization that complicates interpretation of soot measurements and leads to a fundamental inconsistency in the nature of the soot material that is modeled versus what is being measured when using non-intrusive, optical techniques. In the work presented here, previously reported data on two canonical sooting ethylene-air premixed flames at 1 atm pressure are interpreted via a new analysis approach that combines soot optical dispersion coefficient measurements with soot carbonization kinetics. This analytical approach explicitly accounts for the production of poorly ordered soot precursor particle mass and its carbonization over time in the flames, providing a clear distinction between the formation rate of precursor particles and their transformation into ordered, solid soot particulate mass. In particular, the results of the analysis show that the precursor particles form much earlier in the flame than the majority of the carbonized soot and their formation rate is two to three times faster than that of ordered soot. The results also show that particle agglomeration begins when the particles are at an intermediate state of carbonization. In conclusion, these results offer a valuable new interpretation of these important datasets and should lead to substantial improvements in the development and calibration of quantitative soot models.

Soot formation↗
NASA NTRS1996

Evaluation of Water Injection Effect on NO(x) Formation for a Staged Gas Turbine Combustor

NO(x) emission control by water injection on a staged turbine combustor (STC) was modeled using the KIVA-2 code with modification. Water is injected into the rich-burn combustion zone of the combustor by a single nozzle. Parametric study for different water injection patterns was performed. Results show NO(x) emission will decrease after water being injected. Water nozzle location also has significant effect for NO formation and fuel ignition. The chemical kinetic model is also sensitive to the excess water. Through this study, a better understanding of the physics and chemical kinetics is obtained, this will enhance the STC design process.

Fan, L.↗
NASA NTRS1996

Evaluation of Water Injection Effect on NO(x) Formation for a Staged Gas Turbine Combustor

NO(x) emission control by water injection on a staged turbine combustor (STC) was modeled using the KIVA-2 code with modification. Water is injected into the rich-burn combustion zone of the combustor by a single nozzle. Parametric study for different water injection patterns was performed. Results show NO(x) emission will decrease after water being injected. Water nozzle location also has significant effect for NO formation and fuel ignition. The chemical kinetic model is also sensitive to the excess water. Through this study, a better understanding of the physics and chemical kinetics is obtained, this will enhance the STC design process.

Fan, L.↗
NASA NTRS1974

Theoretical study of production of unique glasses in space

Analytical functional relationships describing homogeneous nucleation and crystallization in various supercooled liquids were developed. The time and temperature dependent relationships of nucleation and crystallization (intrinsic properties) are being used to relate glass forming tendency to extrinsic parameters such as cooling rate through computer simulation. Single oxide systems are being studied initially to aid in developing workable kinetic models and to indicate the primary materials parameters affecting glass formation. The theory and analytical expressions developed for simple systems is then extended to complex oxide systems. A thorough understanding of nucleation and crystallization kinetics of glass forming systems provides a priori knowledge of the ability of a given system to form a glass.

Larsen, D. C.↗
NASA NTRS1976

The aeronomy of odd nitrogen in the thermosphere. II - Twilight emissions

A model developed for the aeronomy of odd nitrogen in the thermosphere is used to analyze rocket measurements of N(4S) and NO densities. Data from Atmosphere Explorer were used to develop a consistent reaction kinetics model for odd nitrogen chemistry. It is concluded that most NO(+) dissociative recombination events must produce N(2D), that N(2D) is quenched by O at a rate of 1 trillionth cu cm per sec, and that the atmospheric O2 quenching rate of N(2D) is consistent with the laboratory rate. The major quenching agent of N(2D) between 140 and 220 km is atomic oxygen, and this reaction is the major source of N(4S). Peak N(4S) densities of about (20-60) million per cu cm at 140-150 km are predicted, with the variability being indicative of the model sensitivity to a factor of 2 change in the O/O2 ratio in the thermosphere.

Strobel, D. F.↗
NASA NTRS1981

Kinetic response of ionospheric ions to onset of auroral electric fields

Examination of the exact analytic solution of a kinetic model of collisional interaction of ionospheric fions with atmospheric neutrals in the Bhatnagar-Gross-Krook approximation, shows that the onset of intense auroral electric fields in the topside ionosphere can produce the following kinetic effects: (1) heat the bulk ionospheric ions to approximately 2 eV, thus driving them up to higher altitudes where they can be subjected to collisionless plasma processes; (2) produce a nonMaxwellian superthermal tail in the distribution function; and (3) cause the ion distribution function to be anisotropic with respect to the magnetic field with the perpendicular average thermal energy exceeding the parallel thermal energy.

Chiu, Y. T.↗
NASA NTRS2003

Modeling beta-adrenergic control of cardiac myocyte contractility in silico

The beta-adrenergic signaling pathway regulates cardiac myocyte contractility through a combination of feedforward and feedback mechanisms. We used systems analysis to investigate how the components and topology of this signaling network permit neurohormonal control of excitation-contraction coupling in the rat ventricular myocyte. A kinetic model integrating beta-adrenergic signaling with excitation-contraction coupling was formulated, and each subsystem was validated with independent biochemical and physiological measurements. Model analysis was used to investigate quantitatively the effects of specific molecular perturbations. 3-Fold overexpression of adenylyl cyclase in the model allowed an 85% higher rate of cyclic AMP synthesis than an equivalent overexpression of beta 1-adrenergic receptor, and manipulating the affinity of Gs alpha for adenylyl cyclase was a more potent regulator of cyclic AMP production. The model predicted that less than 40% of adenylyl cyclase molecules may be stimulated under maximal receptor activation, and an experimental protocol is suggested for validating this prediction. The model also predicted that the endogenous heat-stable protein kinase inhibitor may enhance basal cyclic AMP buffering by 68% and increasing the apparent Hill coefficient of protein kinase A activation from 1.0 to 2.0. Finally, phosphorylation of the L-type calcium channel and phospholamban were found sufficient to predict the dominant changes in myocyte contractility, including a 2.6x increase in systolic calcium (inotropy) and a 28% decrease in calcium half-relaxation time (lusitropy). By performing systems analysis, the consequences of molecular perturbations in the beta-adrenergic signaling network may be understood within the context of integrative cellular physiology.

Non-NASA Center↗
DOE OSTI2021

The Role of Oxidation Resistance in High Temperature Alloy Selection for a Future with Green Hydrogen

Hydrogen is being considered integral to the future energy landscape but there is limited mechanistic understanding and a lack of predictive models to describe the combined effects of alloy and gas composition, temperature, thermal cycling and water vapor contents on the oxidation behavior of high-temperature materials. Experimental evaluations were combined with coupled thermodynamic-kinetic modeling to investigate the oxidation behavior of five representative Ni-based superalloys in two water vapor contents (10%, 60% H 2 O) under thermal cycling (1-h, 100-h cyles) conditions at 800°C and 1000°C. The alloy with the highest Ti content demonstrated the poorest cyclic oxidation behavior while the alloy with highest Cr and Al contents was expected to continue to support protective formation of a compact Al 2 O 3 scale. Finally, accelerated degradation of the chromia-forming alloys was observed in the higher water vapor content but the impact on transient oxidation of the alumina-forming alloys needs further investigations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Solidification modes during additive manufacturing of steel revealed by high-speed X-ray diffraction

Solidification during fusion-based additive manufacturing (AM) is characterized by high solidification velocities and large thermal gradients, two factors that control the solidification mode of metals and alloys. Using two synchrotron-based, in situ setups, we perform high-speed X-ray diffraction measurements to investigate the impact of the solidification velocities and thermal gradients on the solidification mode of a hot-work tool steel over a wide range of thermal conditions of relevance to AM of metals. The solidification mode of primary δ-ferrite is observed at a cooling rate of 2.12x10 4 K/s, and at a higher cooling rate of 1.5x10 6 K/s, δ-ferrite is sup-pressed, and primary austenite is observed. The experimental thermal conditions are evaluated and linked to a Kurz-Giovanola-Trivedi (KGT) based solidification model. The modelling results show that the predictions from the multicomponent KGT model agree with the experimental observations. This work highlights the role of in situ XRD measurements for a fundamental understanding of the microstructure evolution during AM and for vali-dation of computational thermodynamics and kinetics models, facilitating parameter and alloy development for AM processes.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Kinetic approach to defect reduction in directed self-assembly

As a potential solution to next-generation nanolithography, directed self-assembly (DSA) of block copolymers (BCPs) is still restrained in high-volume manufacturing primarily due to its defectivity issue. Though defects possess greater free energies than aligned morphologies and are highly energetically unfavorable, they can be kinetically trapped by the energy barriers and persist for a long time during annealing. Therefore, understanding the kinetics of defect annihilation is crucial in revealing the mechanism of defect formation and in further reducing defectivity in DSA. We focus on two types of predominant defects in DSA- dislocation and bridge. Furthermore, a kinetic model of each defect type is developed through statistical analysis of experimental data, providing insight into possible approaches of further defect reduction. We also investigate the impact of annealing temperature and film thickness on annihilation kinetics and discuss the reasons behind the observed results. By simply optimizing annealing conditions and film thickness, we have successfully reduced the total defect density by 1 order of magnitude. Though these findings are based on polystyrene-b-poly(methyl methacrylate) (PS-b-PMMA), we anticipate they could be readily applied to other BCP platforms as well.

42 ENGINEERING↗
DOE OSTI2020

Methyl propyl ether combustion

Ethers are potential diesel blendstocks that have high cetane numbers and identified cost-effective production pathways. Among ethers, methyl propyl ether (MPE) is a small enough molecule to build a good detailed model for and a large enough molecule for studying key intramolecular hydrogen migrations involved in low-temperature feedback loops for larger ethers. In this study, a model was generated for the combustion of MPE from 600-900 K and 10-20 bar using the Reaction Mechanism Generator (RMG) package. Results from rapid compression machine (RCM) experiments were used to validate the kinetic model. At low temperatures, the generated model successfully captured the dominant low-temperature feedback loops. At higher temperatures, propanal is a major combustion intermediate for PME, suggesting that aldehydes likely play a significant role in larger ethers' combustion.

09 BIOMASS FUELS↗
NASA NTRS1980

Meteorological and air pollution modeling for an urban airport

Results are presented of numerical experiments modeling meteorology, multiple pollutant sources, and nonlinear photochemical reactions for the case of an airport in a large urban area with complex terrain. A planetary boundary-layer model which predicts the mixing depth and generates wind, moisture, and temperature fields was used; it utilizes only surface and synoptic boundary conditions as input data. A version of the Hecht-Seinfeld-Dodge chemical kinetics model is integrated with a new, rapid numerical technique; both the San Francisco Bay Area Air Quality Management District source inventory and the San Jose Airport aircraft inventory are utilized. The air quality model results are presented in contour plots; the combined results illustrate that the highly nonlinear interactions which are present require that the chemistry and meteorology be considered simultaneously to make a valid assessment of the effects of individual sources on regional air quality.

Swan, P. R.↗
NASA NTRS1981

Kinetic response of ionospheric ions to onset of auroral electric fields

By examining the exact analytic solution of a kinetic model of collisional interaction of ionospheric ions with atmospheric neutrals in the Bhatnagar-Gross-Krook approximation, we show that the onset of intense auroral electric fields in the topside ionosphere can produce the following kinetic effects: (1) heat the bulk ionospheric ions to approximately 2 eV, thus driving them up to higher altitudes where they can be subjected to collisionless plasma processes; (2) produce a non-Maxwellian superthermal tail in the distribution function; and (3) cause the ion distribution function to be anisotropic with respect to the magnetic field with the perpendicular average thermal energy exceeding the parallel thermal energy.

Chiu, Y. T.↗
NASA NTRS2004

Contraints on Solar Wind Plasma Properties Derived from Coordinated Coronal Observations

The goal of the proposed research was to increase the understanding of coronal plasma phenomena by making use of different observational approaches and combine the observations with the necessary theoretical considerations. During the funding period we studied the formation of spectral lines in the corona and transition region. We compared the spectral line ratios that would arise from the type of temperature profile commonly used to explain in situ ion fractions with the actual observed line ratios. We also carried out a theoretical study to investigate how large the electron temperatures can be in the near sun region. We carried out more detailed studies to show that differential flow speeds between ions of the same element can not bridge the above gap between low coronal electron temperatures and high in situ ion fractions. To investigate the drift between core and halo in the electron distribution function, which is observed in situ in the solar wind, we developed the first solar wind model with two electron populations. It was found that the anomalous frictional forces acting on the halo electrons are the dominant factor inhibiting the core-halo drift in the East solar wind. We used kinetic modeling to investigate the Alfvenic turbulence in the extended corona. In these studies we also included the effects of proton heating.

Esser, Ruth↗
NASA NTRS2013

Regression Analysis of Top of Descent Location for Idle-thrust Descents

In this paper, multiple regression analysis is used to model the top of descent (TOD) location of user-preferred descent trajectories computed by the flight management system (FMS) on over 1000 commercial flights into Melbourne, Australia. The independent variables cruise altitude, final altitude, cruise Mach, descent speed, wind, and engine type were also recorded or computed post-operations. Both first-order and second-order models are considered, where cross-validation, hypothesis testing, and additional analysis are used to compare models. This identifies the models that should give the smallest errors if used to predict TOD location for new data in the future. A model that is linear in TOD altitude, final altitude, descent speed, and wind gives an estimated standard deviation of 3.9 nmi for TOD location given the trajec- tory parameters, which means about 80% of predictions would have error less than 5 nmi in absolute value. This accuracy is better than demonstrated by other ground automation predictions using kinetic models. Furthermore, this approach would enable online learning of the model. Additional data or further knowl- edge of algorithms is necessary to conclude definitively that no second-order terms are appropriate. Possible applications of the linear model are described, including enabling arriving aircraft to fly optimized descents computed by the FMS even in congested airspace. In particular, a model for TOD location that is linear in the independent variables would enable decision support tool human-machine interfaces for which a kinetic approach would be computationally too slow.

trajectory prediction↗
DOE OSTI2025

Photoionization of seeded combustion products as a method of enhancing the efficiency of magnetohydrodynamic power generators

Here, in this study, we performed an experimental and computational investigation into the feasibility of utilizing photoionization to enhance the electrical conductivity of seeded oxy-fuel combustion products and improve the performance of magnetohydrodynamic (MHD) power generators. We applied a variety of optical and microwave diagnostics to study the ionization and recombination processes of potassium excited by an excimer laser in a high-velocity oxy-fuel free jet. Computational fluid dynamic (CFD) simulations were performed to model the thermophysical properties and species densities of the free jet. The CFD results were validated with position-dependent potassium concentration measurements. Electron recombination exponential lifetimes were measured through time-resolved microwave transmission. The experimental electron lifetimes were compared with lifetimes calculated from CFD-predicted species densities and literature recombination rates. It was determined that K + or O 2 are the most likely recombination partners for photoionized electrons. Time-resolved fluorescence measurements provided evidence of an ionization pathway involving a two-photon ionization of KOH . Finally, a zero-dimensional chemical kinetic model was developed to assess the fundamental viability of inducing a non-equilibrium electron population to provide a net energy return in combustion-driven MHD power generators. We determined that a high energy return is feasible for targeting electrode boundary layers with ultraviolet photoionization. We also found that photoionization could potentially lower the required temperature of the bulk gas flow.

20 FOSSIL-FUELED POWER PLANTS↗
NASA NTRS1985

A granular flow model for dense planetary rings

In the present study of the viscosity of a differentially rotating particle disk, in the limiting case where the particles are densely packed and their collective behavior resembles that of a liquid, the pressure tensor is derived from both the equations of hydrodynamics and a simple kinetic model of collisions due to Haff (1983). Density waves and narrow circular rings are unstable if the liquid approximation applies, and the consequent nonlinear perturbations may generate 'splashing' of the ring material in the vertical direction. These results are pertinent to the origin of the ellipticities of ringlets, the nonaxisymmetric features near the outer edge of the Saturn B ring, and unexplained residuals in kinematic models of the Saturn and Uranus rings.

Borderies, N.↗