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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Microwave-Assisted Plastic Upcycling: Dynamic Data Reconciliation, Parameter Estimation, and Kinetic Modeling

Microwave (MW)-assisted catalytic pyrolysis offers a promising pathway for efficient plastic upcycling. This work develops an integrated modeling framework combining dynamic data reconciliation, a temperature-dependent rate model, and a yield model to represent the time-varying production rate of components in MW-assisted LDPE pyrolysis conducted in a batch reactor. An Arrhenius-type rate model with a temperature-dependent reaction order is developed. A biexponential correlation is proposed for the yield of gaseous products that enables to capture the evolving product formation behavior during conversion. In the yield correlation, one term is used to represent the initial increase in yield, reflecting the rapid formation of intermediate or primary products at the early stages of the reaction when a larger fraction of the reactant remains available. As conversion progresses, the influence of this term gradually diminishes. The other term accounts for the subsequent decrease in the predicted yield, representing secondary reactions such as further cracking or coke formation that reduce the concentration of certain products at higher conversion. The model is found to accurately represent reconciled experimental flow rate profiles from an in-house MW-assisted catalytic batch reactor for major products, including ethylene, ethane, 1-butene, and benzene, across 250−350 °C. Ethylene remains the dominant product but decreases from about 41.95% at 250 °C to 30.14% at 350 °C, while heavier products increase significantly, with 1-butene rising to nearly 8.37% and benzene reaching 2.17% at intermediate temperatures. The model shows that the ethylene production rate can be maximized at around 270 °C. The models developed in this work can be utilized for process optimization, reactor design and scale-up of microwave-assisted plastic conversion technologies, and economic analysis.

Damahe, Harish [West Virginia Univ., Morgantown, W↗
DOE OSTI2025

Kinetic modeling of hot tail runaway electron generation during plasma disruptions using the JOREK code

The generation of runaway electrons (REs) during disruptions poses a significant challenge for the operation of tokamaks. The production of these high-energy electrons can cause substantial damage, particularly when the plasma current is high, making it a critical concern for ITER. For the high-temperature plasmas anticipated in ITER, the primary generation of REs may be dominated by the hot tail mechanism, which consists of the acceleration of hot electrons from the pre-disruption population which have not yet thermalized with the bulk following the rapid cooling of the plasma. To account for the significant 3D effects on RE production, a hot tail modeling framework has been developed within the non-linear 3D extended MHD code JOREK. This paper presents the structure of this framework, which is based on test electrons evolving in MHD fields. The verification of the method shows good agreement with the reference DREAM code for 0D test cases, as well as for axisymmetric simulations of 15 MA ITER H-mode disruption scenarios. Furthermore, a proof-of-principle application to a DIII-D case demonstrates the framework’s capability to capture for the first time the hot tail generation in 3D MHD simulations in realistic geometry. Preliminary results suggest that the production of REs is significantly reduced by stochastic losses.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Observation-constrained kinetic modeling of isoprene SOA formation in the atmosphere

Isoprene has the largest global non-methane hydrocarbon emission, and the oxidation of isoprene plays a crucial role in the formation of secondary organic aerosol (SOA). Two primary processes are known to contribute to SOA formation from isoprene oxidation: (1) the reactive uptake of isoprene-derived epoxides on acidic or aqueous particle surfaces and (2) the absorptive gas–particle partitioning of low-volatility oxidation products. In this study, we developed a new multiphase condensed isoprene oxidation mechanism that includes these processes with key molecular intermediates and products. The new mechanism was applied to simulate isoprene gas-phase oxidation products and SOA formation from previously published chamber experiments under a variety of conditions and atmospheric observations during the Southern Oxidant and Aerosol Studies (SOAS) field campaign. Our results show that SOA formation from most of the chamber experiments is reasonably reproduced using our mechanism, except when the concentration ratios of initial nitric oxide to isoprene exceed ~ 2, the formed SOA is significantly underpredicted. The SOAS simulations also reasonably agree with the measurements regarding the diurnal pattern and concentrations of different product categories, while the total isoprene SOA remains underestimated. The molecular compositions of the modeled SOA indicate that multifunctional low-volatility products contribute to isoprene SOA more significantly than previously thought, with a median mass contribution of ~ 57 % to the total modeled isoprene SOA. However, this contribution is intricately intertwined with IEPOX-derived SOA (IEPOX: isoprene-derived epoxydiols), posing challenges for their differentiation using bulk aerosol composition analysis (e.g., the aerosol mass spectrometer with positive matrix factorization). Furthermore, the SOA from these pathways may vary greatly, mainly dependent on the volatility estimation and treatment of particle-phase processes (i.e., photolysis and hydrolysis). Our findings emphasize that the various pathways to produce these low-volatility species should be considered in models to more accurately predict isoprene SOA formation. The new condensed isoprene chemical mechanism can be further incorporated into regional-scale air quality models, such as the Community Multiscale Air Quality Modelling System (CMAQ), to assess isoprene SOA formation on a larger scale.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1979

Chemical kinetic modeling of benzene and toluene oxidation behind shock waves

The oxidation of stoichiometric mixtures of benzene and toluene behind incident shock waves was studied for a temperature range from 1700 to 2800 K and a pressure range from 1.1 to 1.7 atm. The concentration of CO and CO2 produced were measured as well as the product of the oxygen atom and carbon monoxide concentrations. Comparisons between the benzene experimental data and results calculated by use of a reaction mechanism published in the open literature were carried out. With some additional reactions and changes in rate constants to reflect the pressure-temperature range of the experimental data, a good agreement was achieved between computed and experimental results. A reaction mechanism was developed for toluene oxidation based on analogous rate steps from the benzene mechanism. Measurements of NOx levels in an actual flame device, a jet-stirred combustor, were reproduced successfully by use of the reaction mechanism developed from the shock-tube experiments on toluene. These experimental measurements of NOx levels were reproduced from a computer simulation of a jet-stirred combustor.

Mclain, A. G.↗
NASA NTRS1979

A unified kinetic model of the tangential magnetopause structure

In the self-consistent model of the tangential magnetopause, formulated in the present paper on the basis of the Vlasov-Maxwell equations, the plasmas on both sides are magnetized and the magnetic field is everywhere parallel to the magnetopause (i.e., the normal field component is zero) and rotates through an arbitrary angle across the magnetopause. It is shown that the thickness of the magnetopause is greater than the gyroradius of the plasma ions. The presence of a trapped particle population within the magnetopause is shown to be required to allow the magnetic field to rotate more than a certain critical angle (-90 degrees). The model proposed can reproduce the observed features of the tangential magnetopause structure by specifying boundary conditions on both sides of the magnetopause.

Lee, L. C.↗
NASA NTRS1980

Chemical kinetic models for combustion of hydrocarbons and formation of nitric oxide

The formation of nitrogen oxides NOx during combustion of methane, propane, and a jet fuel, JP-4, was investigated in a jet stirred combustor. The results of the experiments were interpreted using reaction models in which the nitric oxide (NO) forming reactions were coupled to the appropriate hydrocarbon combustion reaction mechanisms. Comparison between the experimental data and the model predictions reveals that the CH + N2 reaction process has a significant effect on NO formation especially in stoichiometric and fuel rich mixtures. Reaction models were assembled that predicted nitric oxide levels that were in reasonable agreement with the jet stirred combustor data and with data obtained from a high pressure (5.9 atm (0.6 MPa)), prevaporized, premixed, flame tube type combustor. The results also suggested that the behavior of hydrocarbon mixtures, like JP-4, may not be significantly different from that of pure hydrocarbons. Application of the propane combustion and nitric oxide formation model to the analysis of NOx emission data reported for various aircraft gas turbines showed the contribution of the various nitric oxide forming processes to the total NOx formed.

Jachimowski, C. J.↗
NASA NTRS1984

Systematic optimization of a detailed kinetic model using a methane ignition example

An approach to the systematic optimization of a large-scale dynamic model is proposed which consists in parameterization of simulation results as response surfaces. The optimization procedure is carried out using a second-order orthogonal design. The approach proposed here is demonstrated by an example involving the shock-initiated ignition of methane.

Frenklach, M.↗
NASA NTRS1986

Assessment of two-temperature kinetic model for dissociating and weakly-ionizing nitrogen

The validity of the author's two-temperature, chemical/kinetic model which the author has recently improved is assessed by comparing the calculated results with the existing experimental data for nitrogen in the dissociating and weakly ionizing regime produced behind a normal shock wave. The computer program Shock Tube Radiation Program (STRAP) based on the two-temperature model is used in calculating the flow properties behind the shock wave and the Nonequilibrium Air Radiation (NEQAIR) program, in determining the radiative characteristics of the flow. Both programs were developed earlier. Comparison is made between the calculated and the existing shock tube data on (1) spectra in the equilibrium region, (2) rotational temperature of the N2(+) B state, (3) vibrational temperature of the N2(+) B state, (4) electronic excitation temperature of the N2 B state, (5) the shape of time-variation of radiation intensities, (6) the times to reach the peak in radiation intensity and equilibrium, and (7) the ratio of nonequilibrium to equilibrium radiative heat fluxes. Good agreement is seen between the experimental data and the present calculation except for the vibrational temperature. A possible reason for the discrepancy is given.

Park, C.↗
NASA NTRS1994

Kinetic modeling of O(+) upflows resulting from E x B convection heating in the high-latitude F region ionosphere

We report here the results of modeling work aimed at understanding the development of ionospheric O(+) field-aligned upflows that develop in response to high-latitude E x B drift induced frictional heating. The model used is a collisional semikinetic model which includes ion-neutral resonant charge exchange and polarization collisions as well as Coulomb self-collisions. It also includes the process of chemical removal of O(+) as well as all of the macroscopic forces: ambipolar electric, gravity, magnetic mirror, and centripetal. Model results show the development of several types of non-Maxwellian velocity distributions including toroids at low altitude, distributions with large heat flow in the perpendicular component at intermediate altitudes, and distributions with a separate upflowing population or upward superthermal tail at high altitudes. Whenever the convection electric field increases from a small value (less than 25 mV/m) to a large value (100-200 mV/m) in 6 min or less large upflows develop with parallel drift speeds which peak (below 1000 km) at values between 500 m/s and 2 km/s, parallel fluxes which peak between 6.0 x 10(exp 8) and 3.2 x 10(exp 9)/sq cm/s, and parallel per particle heat flows which peak between 8.0 x 10(exp -9) and 8.0 x 10(exp -8) ergs cm/s. The higher values in these ranges occur for a cooler neutral atmosphere, with a larger convection electric field that is turned on quickly. The model produces field-aligned O(+) flow speeds that are larger than those produced by a 20-moment generalized transport model but smaller then those produced by an isotropic hydrodynamic model for comparable values of the convection turn on times. The model results compare favorably with some topside satellite and radar data.

Wilson, G. R.↗
NASA NTRS2004

Electron Density and Two-Channel Neutron Emission Measurements in Steady-State Spherical Inertial-Electrostatically Confined Plasmas, with Review of the 1-D Kinetic Model

Electron density measurements have been made in steady-state plasmas in a spherical inertial electrostatic confinement (IEC) discharge using microwave interferometry. Plasma cores interior to two cathodes, having diameters of 15 and 23 cm, respectively, were probed over a transverse range of 10 cm with a spatial resolution of about 1.4 cm for buffer gas pressures from 0.2 to 6 Pa in argon and deuterium. The transverse profiles are generally flat, in some cases with eccentric symmetric minima, and give mean densities of from approx. = 0.4 to 7x 10(exp 10)/cu cm, the density generally increasing with the neutral gas pressure. Numerical solutions of the 1-D Poisson equation for EC plasmas are reviewed and energy distribution functions are identified which give flat transverse profiles. These functions are used with the plasma approximation to obtain solutions which also give densities consistent with the measurements, and a double potential well solution is obtained which has minima qualitatively similar to those observed. Explicit consideration is given to the compatibility of the solutions interior and exterior to the cathode, and to grid transparency. Deuterium fusion neutron emission rates were also measured and found to be isotropic, to within the measurement error, over two simultaneous directions. Anisotropy was observed in residual emissions during operation with non-fusing hydrogen-1. The deuterium rates are consistent with predictions from the model.

Dobson, Chris C.↗
NASA NTRS2004

Electron Density and Two-Channel Neutron Emission Measurements in Steady-State Spherical Inertial-Electrostatically Confined Plasmas, with Review of the One-Dimensional Kinetic Model

Electron density measurements have been made in steady-state plasmas in a spherical inertial electrostatic confinement (IEC) discharge using microwave interferometry. Plasma cores interior to two cathodes, having diameters of 15 and 23 cm, respectively, were probed over a transverse range of 10 cm with a spatial resolution of about 1.4 cm for buffer gas pressures from 0.2 to 6 Pa in argon and deuterium. The transverse profiles are generally flat, in some cases with eccentric symmetric minima, and give mean densities of from approx. = 0.4 to 7 x 10(exp 10)/cu cm, the density generally increasing with the neutral gas pressure. Numerical solutions of the one-dimensional Poisson equation for IEC plasmas are reviewed and energy distribution functions are identified which give flat transverse profiles. These functions are used with the plasma approximation to obtain solutions which also give densities consistent with the measurements, and a double potential well solution is obtained which has minima qualitatively similar to those observed. Explicit consideration is given to the compatibility of the solutions interior and exterior to the cathode, and to grid transparency. Deuterium fusion neutron emission rates were also measured and found to be isotropic, to within the measurement error, over two simultaneous directions. Anisotropy was observed in residual emissions during operation with nonfusing hydrogen- 1. The deuterium rates are consistent with predictions from the model.

Dobson, Chris C.↗
NASA NTRS2012

Kinetic Model of Electric Potentials in Localized Collisionless Plasma Structures under Steady Quasi-gyrotropic Conditions

Localized plasma structures, such as thin current sheets, generally are associated with localized magnetic and electric fields. In space plasmas localized electric fields not only play an important role for particle dynamics and acceleration but may also have significant consequences on larger scales, e.g., through magnetic reconnection. Also, it has been suggested that localized electric fields generated in the magnetosphere are directly connected with quasi-steady auroral arcs. In this context, we present a two-dimensional model based on Vlasov theory that provides the electric potential for a large class of given magnetic field profiles. The model uses an expansion for small deviation from gyrotropy and besides quasineutrality it assumes that electrons and ions have the same number of particles with their generalized gyrocenter on any given magnetic field line. Specializing to one dimension, a detailed discussion concentrates on the electric potential shapes (such as "U" or "S" shapes) associated with magnetic dips, bumps, and steps. Then, it is investigated how the model responds to quasi-steady evolution of the plasma. Finally, the model proves useful in the interpretation of the electric potentials taken from two existing particle simulations.

Schindler, K.↗
NASA NTRS2014

Titan's Plasma Environment : 3D Hybrid Kinetic Modeling of the TA Flyby and Comparison with CAPS-ELS and RPWS LP Observations

In this report we discuss the global plasma environment of the TA flyby from the perspective of 3D hybrid modeling. In our model the background, pickup, and ionospheric ions are considered as particles, whereas the electrons are described as a fluid. In homogeneous photoionization, electron-impact ionization and charge exchange are included in our model. We also take into account the collisions between the ions and neutrals. Our modeling shows that mass loading of the background plasma (H(+), O(+)) by pick up ions H2(+), CH4(+) and N2(+) differs from theT9 encounter simulations when O(+) ions are not introduced into the background plasma. In our hybrid-modeling we use Chamberlain profiles for the atmospheric components. We also include a simple ionosphere model with average mass M=28 amu ions that were generated inside the ionosphere. Titan's interior is considered as a weakly conducting body. Special attention has been paid to comparing the simulated pickup ion density distribution with CAPS-ELS and with RPWS LP observations by the Cassini-Huygens spacecraft along theta trajectory. Our modeling shows an asymmetry of the ion density distribution and the magnetic field, including the formation of Alfven wing-like structures.

induced magnetospheres↗