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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Experimental and Modeling Investigation of the Effect of Air Preheat on the Formation of NOx in an RQL Combustor

The Rich-burn/Quick-mix/Lean-burn (RQL) combustor concept has been proposed to minimize the formation of oxides of nitrogen (NOx) in gas turbine systems. The success of this low-NOx combustor strategy is dependent upon the links between the formation of NOx, inlet air preheat temperature, and the mixing of the jet air and fuel-rich streams. Chemical equilibrium and kinetics modeling calculations and experiments were performed to further understand NOx emissions in an RQL combustor. The results indicate that as the temperature at the inlet to the mixing zone increases (due to preheating and/or operating conditions) the fuel-rich zone equivalence ratio must be increased to achieve minimum NOx formation in the primary zone of the combustor. The chemical kinetics model illustrates that there is sufficient residence time to produce NOx at concentrations that agree well with the NOx measurements. Air preheat was found to have very little effect on mixing, but preheating the air did increase NOx emissions significantly. By understanding the mechanisms governing NOx formation and the temperature dependence of key reactions in the RQL combustor, a strategy can be devised to further reduce NOx emissions using the RQL concept.

Gas Turbine Engines↗
NASA NTRS1992

Apollo 15 green glass - Compositional distribution and petrogenesis

We have characterized a comprehensive suite of individual green-glass beads from Apollo 15 soil to determine interelement behavior and to constrain petrogenetic relationships. We analyzed 365 particles for trace elements by instrumental neutron activation analysis and analyzed 52 of them, selected to cover the compositional ranges observed for trace elements, for major elements by electron microprobe analysis. We confirm the observation of Delano (1979) that the beads comprise discrete compositional groups, although two of the groups he defined are further split on the basis of trace-element compositions. Each of the resulting seven groups has distinct average rare-earth abundances. The coherence between major- and trace-element data was masked in previous studies by imprecision, correlated error, and nonrepresentative sampling of the different groups. Most of the compositional characteristics of the green glasses can be explained by a model for batch equilibrium melting of a nearly homogeneous, ultramafic source region, when the complicating effects of high pressure and low oxygen fugacity are taken into account. The previously puzzling behavior of Ni and Co as apparently incompatible elements may arise from partial reduction of those elements to the zero oxidation state, resulting in low mineral/melt partition coefficients. The model also offers explanations for why the green glasses form boomerang-shaped trends on many two-element variation diagrams and why certain compositions (Groups A and D) are more abundant than glasses with other compositions.

Steele, Alison M.↗
NASA NTRS1975

Implications of observed charge states of low-energy solar cosmic rays

Recent measurements of the charge states of low-energy (about 100 keV/nucleon) solar cosmic rays at 1 AU are discussed. The measurements are consistent with models involving charge equilibrium with neutral matter at the sun only if the particles lose about 90% of their energy owing to adiabatic deceleration in the solar wind. Such an energy loss is shown to be possible only if the diffusion coefficient for 1-MeV/nucleon particles is smaller than 100 quintillion sq cm per sec. The implications of these results for models of solar-cosmic-ray acceleration are discussed.

Jokipii, J. R.↗
DOE OSTI2020

Visualization of Aluminum Ions at the Mica Water Interface Links Hydrolysis State-to-Surface Potential and Particle Adhesion

When hydrolyzable cations such as aluminum interact with solid-water interfaces, macroscopic interfacial properties (e.g., surface charge and potential) and interfacial phenomena (e.g., particle adhesion) become tightly linked with the microscopic details of ion adsorption and speciation. We use in situ atomic force microscopy to directly image individual aluminum ions at a mica-water interface and show how adsorbate populations change with pH and aluminum activity. Complementary streaming potential measurements then allow us to build a triple layer model (TLM) that links surface potentials to adsorbate populations, via equilibrium binding constants. Our model predicts that hydrolyzed species dominate the mica-water interface, even when unhydrolyzed species dominate the solution. Ab initio molecular dynamics (AIMD) simulations confirm that aluminum hydrolysis is strongly promoted at the interface. The TLM indicates that hydrolyzed adsorbates are responsible for surface-potential inversions, and we find strong correlations between hydrolyzed adsorbates and particle-adhesion forces, suggesting that these species mediate adhesion by chemical bridging.

Legg, Benjamin A.↗
DOE OSTI2021

Three-state harmonic models for photoinduced charge transfer

A widely used strategy for simulating the charge transfer between donor and acceptor electronic states in an all-atom anharmonic condensedphase system is based on invoking linear response theory to describe the system in terms of an effective spin-boson model Hamiltonian. Extending this strategy to photoinduced charge transfer processes requires also taking into consideration the ground electronic state in addition to the excited donor and acceptor electronic states. In this paper, we revisit the problem of describing such nonequilibrium processes in terms of an effective three-state harmonic model. We do so within the framework of nonequilibrium Fermi’s golden rule (NE-FGR) in the context of photoinduced charge transfer in the carotenoid–porphyrin–C 60 (CPC 60 ) molecular triad dissolved in explicit tetrahydrofuran (THF). To this end, we consider different ways for obtaining a three-state harmonic model from the equilibrium autocorrelation functions of the donor–acceptor, donor–ground, and acceptor–ground energy gaps, as obtained from all-atom molecular dynamics simulations of the CPC 60 /THF system. The quantum-mechanically exact time-dependent NE-FGR rate coefficients for two different charge transfer processes in two different triad conformations are then calculated using the effective three-state model Hamiltonians as well as a hierarchy of more approximate expressions that lead to the instantaneous Marcus theory limit. Our results show that the photoinduced charge transfer in CPC 60 /THF can be described accurately by the effective harmonic three-state models and that nuclear quantum effects are small in this system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2014

Extension of a Kinetic Approach to Chemical Reactions to Electronic Energy Levels and Reactions Involving Charged Species with Application to DSMC Simulations

The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties are extended in the current work to include electronic energy level transitions and reactions involving charged particles. These extensions are shown to agree favorably with reported transition and reaction rates from the literature for near-equilibrium conditions. Also, the extensions are applied to the second flight of the Project FIRE flight experiment at 1634 seconds with a Knudsen number of 0.001 at an altitude of 76.4 km. In order to accomplish this, NASA's direct simulation Monte Carlo code DAC was rewritten to include the ability to simulate charge-neutral ionized flows, take advantage of the recently introduced chemistry model, and to include the extensions presented in this work. The 1634 second data point was chosen for comparisons to be made in order to include a CFD solution. The Knudsen number at this point in time is such that the DSMC simulations are still tractable and the CFD computations are at the edge of what is considered valid because, although near-transitional, the flow is still considered to be continuum. It is shown that the inclusion of electronic energy levels in the DSMC simulation is necessary for flows of this nature and is required for comparison to the CFD solution. The flow field solutions are also post-processed by the nonequilibrium radiation code HARA to compute the radiative portion.

Liechty, Derek S.↗
NASA NTRS1992

Integration of satellite and surface data using a radiative-convective oceanic boundary-layer model

A mixing-line boundary-layer model is used to retrieve cloud-top height from satellite-derived cloud-top temperatures, using 700-hPa National Meteorological Center (NMC) analyses and the Comprehensive Ocean and Atmosphere Data Set (COADS) surface data as supporting datasets. Results are compared with the fixed-lapse-rate method of retrieving boundary-layer depth from sea surface temperatures (SST) and cloud-top temperatures. A radiative-convective equilibrium boundary-layer model is used to retrieve boundary-layer structure given SST and surface wind, satellite cloud-top temperatures and cloud fraction, and the 700-hPa NMC thermodynamic analyses. Good agreement is found between the COADS data and the model solutions for low-level temperature and moisture. This suggests that equilibrium boundary-layer models may be of use over remote oceans in the retrieval of boundary-layer structure.

Betts, Alan K.↗
NASA NTRS2010

Irrigation Requirement Estimation Using Vegetation Indices and Inverse Biophysical Modeling

We explore an inverse biophysical modeling process forced by satellite and climatological data to quantify irrigation requirements in semi-arid agricultural areas. We constrain the carbon and water cycles modeled under both equilibrium, balance between vegetation and climate, and non-equilibrium, water added through irrigation. We postulate that the degree to which irrigated dry lands vary from equilibrium climate conditions is related to the amount of irrigation. The amount of water required over and above precipitation is considered as an irrigation requirement. For July, results show that spray irrigation resulted in an additional amount of water of 1.3 mm per occurrence with a frequency of 24.6 hours. In contrast, the drip irrigation required only 0.6 mm every 45.6 hours or 46% of that simulated by the spray irrigation. The modeled estimates account for 87% of the total reported irrigation water use, when soil salinity is not important and 66% in saline lands.

Bounoua, Lahouari↗
DOE OSTI2025

Discrete generative diffusion models without stochastic differential equations: A tensor network approach

Diffusion models (DMs) are a class of generative machine learning methods that sample a target distribution by transforming samples of a trivial (often Gaussian) distribution using a learned stochastic differential equation. In standard DMs, this is done by learning a “score function” that reverses the effect of adding diffusive noise to the distribution of interest. Here we consider the generalisation of DMs to lattice systems with discrete degrees of freedom, and where noise is added via Markov chain jump dynamics. We show how to use tensor networks (TNs) to efficiently define and sample such “discrete diffusion models” (DDMs) without explicitly having to solve a stochastic differential equation. We show the following: (i) by parametrising the data and evolution operators as TNs, the denoising dynamics can be represented exactly; (ii) the auto-regressive nature of TNs allows to generate samples efficiently and without bias; (iii) for sampling Boltzmann-like distributions, TNs allow to construct an efficient learning scheme that integrates well with Monte Carlo. We illustrate this approach to study the equilibrium of two models with non-trivial thermodynamics, the d = 1 constrained Fredkin chain and the d = 2 Ising model. Published by the American Physical Society 2025

Causer, Luke (ORCID:0000000194243473)↗
NASA NTRS1990

Large-eddy simulation of transitional channel flow

A large-eddy simulation (LES) of transition in plane channel flow was carried out. The LES results were compared with those of a fine direct numerical simulation (DNS), and with those of a coarse DNS that uses the same mesh as the LES, but does not use a residual stress model. While at the early stages of transition, LES and coarse DNS give the same results: the presence of the residual stress model was found to be necessary to predict accurately mean velocity and Reynolds stress profiles during the late stages of transition (after the second spike stage). The evolution of single Fourier modes is also predicted more accurately by the LES than by the DNS. As small scales are generated, the dissipative character of the residual stress starts to reproduce correctly the energy cascade. As transition progresses, the flow approaches its fully developed turbulent state, the subgrid scales tend towards equilibrium, and the model becomes more accurate.

Piomelli, Ugo↗
NASA NTRS1989

Study of the atmospheric general circulation as an initial value problem with the NCAR Community Climate Model

The essential elements of the transition of a model atmosphere to the equilibrium state from two extreme rest states, a cold (240 K) state and a warm (310 K) state, were examined using the NCAR Community Climate Model. It is shown that the same equilibrium state was reached in the two spinup conditions, which was also the same that was reported for this model by Williamson and Williamson (1984), who started from still a different initial condition. The spinup from the cold initial condition was faster than that from the warm condition, although the final stages of the approach to equilibrium were very simular in both cases. It was also found that the spinup of the barotropic flow lagged behind that of the baroclinic flow and the thermal field, and the model tropics spinup was faster than that of the mid-latitudes.

Chen, Tsing-Chang↗
NASA NTRS2000

Comments on "The Sensitivity Study of Radiative-Convective Equilibrium in the Tropics with a Convective Resolving Model"

In general, there are two broad scientific objectives when using cloud resolving models (CRMs or cloud ensemble models-CEMs) to study tropical convection. The first one is to use them as a physics resolving models to understand the dynamic and microphysical processes associated with the tropical water and energy cycles and their role in the climate system. The second approach is to use the CRMs to improve the representation of moist processes and their interaction with radiation in large-scale models. In order to improve the credibility of the CRMs and achieve the above goals, CRMs using identical initial conditions and large-scale influences need to produce very similar results. Two CRMs produced different statistical equilibrium (SE) states even though both used the same initial thermodynamic and wind conditions. Sensitivity tests to identify the major physical processes that determine the SE states for the different CRM simulations were performed. Their results indicated that atmospheric horizontal wind is treated quite differently in these two CRMs. The model that had stronger surface winds and consequently larger latent and sensible heat fluxes from the ocean produced a warmer and more humid modeled thermodynamic SE state. In addition, the domain mean thermodynamic state is more unstable for those experiments that produced a warmer and more humid SE state. Their simulated wet (warm and humid) SE states are thermally more stable in the lower troposphere (from the surface to 4-5 km in altitude). The large-scale horizontal advective effects on temperature and water vapor mixing ratio are needed when using CRMs to perform long-term integrations to study convective feedback under specified large-scale environments. In addition, it is suggested that the dry and cold SE state simulated was caused by enhanced precipitation but not enough surface evaporation. We find some problems with the interpretation of these three phenomena.

Tao, W.-K.↗
DOE OSTI2026

Assessing the Accuracy of Property Model Predictions for Cost Optimization of Desalination Technologies

Accurate modeling of seawater thermophysical and thermodynamic properties is critical for optimizing desalination processes. This study compares three seawater property models, a Reaktoro multicomponent model, the thermophysical seawater properties library from the Massachusetts Institute of Technology, and a simplified sodium chloride model, in the context of levelized cost of water (LCOW) minimization for reverse osmosis (RO) and mechanical vapor compression systems. Process simulations and cost optimizations reveal that although all three models yield comparable LCOW and specific energy consumption (SEC) estimates under baseline conditions, deviations among their predictions increase with salinity. Relative differences in LCOW and SEC reach up to 6% and 8%, respectively. RO results show greater variability due to differences in osmotic pressure predictions, which affect pressure constraints at high recoveries. Computational performance varies substantially; specifically, Reaktoro simulations are up to 28 times slower than empirical models due to their detailed equilibrium calculations. These results suggest that empirical models offer acceptable accuracy for routine desalination process design, while Reaktoro provides advantages in scenarios requiring detailed speciation, such as scaling or pH adjustment studies. These findings underscore the importance of selecting appropriate property models based on the modeling objective of desalination applications and motivate future work integrating thermodynamic rigor with empirical efficiency.

Physical and chemical properties↗
NASA NTRS2013

Extension of a Kinetic Approach to Chemical Reactions to Electronic Energy Levels and Reactions Involving Charged Species With Application to DSMC Simulations

The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties are extended in the current work to include electronic energy level transitions and reactions involving charged particles. These extensions are shown to agree favorably with reported transition and reaction rates from the literature for nearequilibrium conditions. Also, the extensions are applied to the second flight of the Project FIRE flight experiment at 1634 seconds with a Knudsen number of 0.001 at an altitude of 76.4 km. In order to accomplish this, NASA's direct simulation Monte Carlo code DAC was rewritten to include the ability to simulate charge-neutral ionized flows, take advantage of the recently introduced chemistry model, and to include the extensions presented in this work. The 1634 second data point was chosen for comparisons to be made in order to include a CFD solution. The Knudsen number at this point in time is such that the DSMC simulations are still tractable and the CFD computations are at the edge of what is considered valid because, although near-transitional, the flow is still considered to be continuum. It is shown that the inclusion of electronic energy levels in the DSMC simulation is necessary for flows of this nature and is required for comparison to the CFD solution. The flow field solutions are also post-processed by the nonequilibrium radiation code HARA to compute the radiative portion of the heating and is then compared to the total heating measured in flight.

Liechty, Derek S.↗
NASA NTRS2012

The Temperature and Distribution of Organic Molecules in the Inner Regions of T Tauri Disks

"High-resolution NIR spectroscopic observations of warm molecular gas emission from young circumstellar disks allow us to constrain the temperature and composition of material in the inner planet-forming region. By combining advanced data reduction algorithms with accurate modeling of the terrestrial atmospheric spectrum and a novel double-differencing data analysis technique, we have achieved very high-contrast measurements (S/N approx. 500-1000) of molecular emission at 3 microns. In disks around low-mass stars, we have achieved the first detections of emission from HCN and C2H2 at near-infrared wavelengths from several bright T Tauri stars using the CRIRES spectrograph on the Very Large Telescope and NIRSPEC spectrograph on the Keck Telescope. We spectrally resolve the line shape, showing that the emission has both a Keplerian and non-Keplerian component as observed previously for CO emission. We used a simplified single-temperature local thermal equilibrium (LTE) slab model with a Gaussian line profile to make line identifications and determine a best-fit temperature and initial abundance ratios, and we then compared these values with constraints derived from a detailed disk radiative transfer model assuming LTE excitation but utilizing a realistic temperature and density structure. Abundance ratios from both sets of models are consistent with each other and consistent with expected values from theoretical chemical models, and analysis of the line shapes suggests that the molecular emission originates from within a narrow region in the inner disk (R < 1 AU)."

Mandell, Avi↗
DOE OSTI2024

Generalized Brunauer–Emmett–Teller Isotherm for Mixed-Gas Multilayer Adsorption Equilibria

Here, this work presents a rigorous thermodynamic framework to calculate mixed-gas multilayer adsorption equilibria from single-component isotherms and vapor–liquid equilibria. Named the generalized Brunauer–Emmett–Teller (gBET) isotherm, the newly formulated isotherm considers adsorbent surface heterogeneity, competitive adsorption on the monolayer, condensation–evaporation on the subsequent layers, and adsorbed phase nonideality for the monolayer and the subsequent layers. The monolayer adsorbed phase nonideality is tracked by using an area-based adsorption nonrandom two-liquid activity coefficient model. The adsorbed phase composition and corresponding nonideality in the subsequent layers are calculated at the dew point condition of the mixed gas with either an equation of state or an activity coefficient model for the vapor–liquid equilibria. The proposed model is validated with six single and three binary multilayer adsorption equilibrium systems, and the model results are compared against those from the classical BET isotherm for single-component adsorption and ideal adsorbed solution theory for mixed-gas adsorption equilibria.

09 BIOMASS FUELS↗
DOE OSTI2024

Adsorption Thermodynamics for Process Simulation

Adsorption has rapidly evolved in recent decades and is an established separation technology extensively practiced in gas separation industries and others. However, rigorous thermodynamic modeling of multicomponent adsorption equilibrium remains elusive, and industrial practitioners rely heavily on expensive and time-consuming trial-and-error pilot studies to develop adsorption units. Here, this article highlights the need for rigorous adsorption thermodynamic models and the limitations and deficiencies of existing models such as the extended Langmuir isotherm, dual-process Langmuir isotherm, and adsorbed solution theory. It further presents a series of recent advances in the generalization of the classical Langmuir isotherm of single-component adsorption by deriving an activity coefficient model to account for the adsorbed phase adsorbate–adsorbent interactions, substituting adsorbed phase adsorbate and vacant site concentrations with activities, and extending to multicomponent competitive adsorption equilibrium, both monolayer and multilayer. Requiring a minimum set of physically meaningful model parameters, the generalized Langmuir isotherm for monolayer adsorption and the generalized Brunauer–Emmett–Teller isotherm for multilayer adsorption address various thermodynamic modeling challenges including adsorbent surface heterogeneity, isosteric enthalpies of adsorption, BET surface areas, adsorbed phase nonideality, adsorption azeotrope formation, and multilayer adsorption. Also discussed is the importance of quality adsorption data that cover sufficient temperature, pressure, and composition ranges for reliable determination of the model parameters to support adsorption process simulation, design, and optimization.

09 BIOMASS FUELS↗
NASA NTRS1989

Photoionization-regulated star formation and the structure of molecular clouds

A model for the rate of low-mass star formation in Galactic molecular clouds and for the influence of this star formation on the structure and evolution of the clouds is presented. The rate of energy injection by newly formed stars is estimated, and the effect of this energy injection on the size of the cloud is determined. It is shown that the observed rate of star formation appears adequate to support the observed clouds against gravitational collapse. The rate of photoionization-regulated star formation is estimated and it is shown to be in agreement with estimates of the observed rate of star formation if the observed molecular cloud parameters are used. The mean cloud extinction and the Galactic star formation rate per unit mass of molecular gas are predicted theoretically from the condition that photionization-regulated star formation be in equilibrium. A simple model for the evolution of isolated molecular clouds is developed.

Mckee, Christopher F.↗