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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Cryogenic Extension of NASA Species Polynomials Using Hydrogen and Oxygen at Stoichiometry

NASA has been conducting research in Rotating Detonation Rocket Engines (RDREs) for several years. A recent test at the Marshall Spaceflight Center has successfully shown operation of a RDRE that ran for 251 seconds which had combustion chamber cryogenic inlet conditions [1]. However, an overall pressure gain was not observed in the performance of the engine. Such an indication could mean an optimal chamber design is yet to be discovered. Such a design could significantly reduce parasitic pressure loses and improve overall engine efficiency beyond that of conventional rockets. To investigate different chamber configurations, new CFD capability is needed to accurately capture cryogenic thermophysical and transport property data. Such an effort is currently part of NASA’s Early Career Initiative (ECI) program. This paper focuses on the thermophysical property mixture model approach that makes use of NASA’s polynomial fits of species and another cryogenic model chosen from NIST’s Refprop program. Presented in this paper are results of a 1D denotation CFD simulation of stoichiometric Hydrogen and Oxygen mixture at a cryogenic upstream condition.

Combustion↗
DOE OSTI2025

Direct numerical simulations for hybrid rocket boundary layers: Performance modeling and scaling

This paper presents a comprehensive performance and scaling analysis of direct numerical simulations for reacting boundary layers, focusing on slab burner configurations. Using a PETSc-based finite volume CFD framework, the study evaluates the scalability and computational cost of flow, chemistry, and radiation evaluations across 2D and 3D simulations. Polymethyl methacrylate (PMMA) is the fuel with pure O 2 as the oxidizer, modeled using a detailed chemical kinetics mechanism with 113 species and 660 reactions. A ray-tracing-based radiation solver, designed for distributed memory applications, is implemented to model radiation heat transfer. Parallel scalability is analyzed for the coupled flow, chemistry, and radiation heat transfer processes. Weak and strong scaling studies are conducted on up to 15,000 computational ranks, revealing robust performance when flow cells exceed 200 per rank. Chemistry evaluations dominate the computational cost in large 3D simulations, accounting for approximately 40% of the total runtime, while flow processes contribute around 35%, and radiation solver contributions remain below 10% due to reduced evaluation frequencies. GPU accelerated chemistry evaluation, implemented with Zero-RK, demonstrates significant promise, achieving up to a 4x speedup for workloads exceeding 30,000 cells per GPU. However, diminishing returns are observed for smaller workloads due to CPU-GPU communication overhead. This study identifies key challenges, including memory bottlenecks and the effects of domain partitioning on flow scalability, while highlighting the potential of GPU-accelerated chemistry to reduce computational costs. In conclusion, these findings provide realizable run configurations for 2D, 3D, and GPU-accelerated cases, offering insights for optimizing reactive flow solvers.

CFD Scalability↗
NASA NTRS1997

An Experimental Study of Characteristic Combustion-Driven Flow for CFD Validation

A series of uni-element rocket injector studies were completed to provide benchmark quality data needed to validate computational fluid dynamic models. A shear coaxial injector geometry was selected as the primary injector for study using gaseous hydrogen/oxygen and gaseous hydrogen/liquid oxygen propellants. Emphasis was placed on the use of nonintrusive diagnostic techniques to characterize the flowfields inside an optically-accessible rocket chamber. Measurements of the velocity and species fields were obtained using laser velocimetry and Raman spectroscopy, respectively. Qualitative flame shape information was also obtained using laser-induced fluorescence excited from OH radicals and laser light scattering studies of aluminum oxide particle seeded combusting flows. The gaseous hydrogen/liquid oxygen propellant studies for the shear coaxial injector focused on breakup mechanisms associated with the liquid oxygen jet under subcritical pressure conditions. Laser sheet illumination techniques were used to visualize the core region of the jet and a Phase Doppler Particle Analyzer was utilized for drop velocity, size and size distribution characterization. The results of these studies indicated that the shear coaxial geometry configuration was a relatively poor injector in terms of mixing. The oxygen core was observed to extend well downstream of the injector and a significant fraction of the mixing occurred in the near nozzle region where measurements were not possible to obtain. Detailed velocity and species measurements were obtained to allow CFD model validation and this set of benchmark data represents the most comprehensive data set available to date. As an extension of the investigation, a series of gas/gas injector studies were conducted in support of the X-33 Reusable Launch Vehicle program. A Gas/Gas Injector Technology team was formed consisting of the Marshall Space Flight Center, the NASA Lewis Research Center, Rocketdyne and Penn State. Injector geometries studied under this task included shear and swirl coaxial configurations as well as an impinging jet injector.

Santoro, Robert J.↗
DOE OSTI2023

Direct numerical simulation of a turbulent methane/air flame impinged by a sub-breakdown electric field

Here, the effects of an external electric field on a turbulent methane/air diffusion flame are analyzed in this work using direct numerical simulations. The analyzed configuration consists of a temporally evolving mixing layer of air and a mixture of methane and nitrogen at 1 atm that is impinged by an electric field in the direction normal to the mean mixing plane. The combustion and chemi-ionization reactions involved in the flow are modeled using finite-rate chemistry and a reduced reaction scheme consisting of 26 species and 134 reactions. The mass diffusion and ion-wind effects are modeled using a detailed description of the diffusion coefficients and electric mobilities based on kinetic theory. The presented calculations show that the turbulence generated within the mixing layer is mostly unaffected by the applied electric field for the configuration under exam. In fact, the electric body force is developed away from the mixing region where the flow is uniform. Conversely, the turbulence is able to introduce very high intermittency in the electrically charged species concentration and, consequently, in the electric body force. Such intermittency will constitute a challenge in the future formulation of combustion models that take into account ion-wind effects.

09 BIOMASS FUELS↗
DOE OSTI2022

Modeling Framework to Analyze Performance and Structural Reliability of Solid Oxide Electrolysis Cells

Solid oxide electrolysis cells (SOEC) have been receiving significant attention recently because of their high energy efficiency and fast hydrogen production. In this study a multi-physics model to simulate the SOEC performance and structural reliability of a state-of-the-art planar SOEC design was developed. The electrochemical reactions, fluid dynamics, species transport, electron transfer, and heat transfer were modeled in the commercial computational fluid dynamics (CFD) software STAR-CCM+. The thermomechanical analysis and the associated structural reliability evaluations were conducted using the commercial finite element analysis software ANSYS. The electrochemistry model was validated by using the experimentally obtained current-voltage (I-V) characteristics of the electrode-supported SOECs. The reliability analysis using a risk-of-rupture approach showed low failure probabilities under standard operating conditions considered in this study. For cells operated at voltages well above a thermoneutral voltage, the reliability evaluations indicated a potential risk of cell failure, but the damage was concentrated locally in specific areas of the cell which typically do not lead to total loss of cell function. The presented approach provides insights for evaluating representative cell and stack performances and structural reliability without intensive testing and for developing optimally performing and structurally reliable SOECs for efficient hydrogen generation.

25 ENERGY STORAGE↗
NASA NTRS1997

An Experimental Study of Characteristic Combustion-Driven Flow for CFD Validation

A series of uni-element rocket injector studies were completed to provide benchmark quality data needed to validate computational fluid dynamic models. A shear coaxial injector geometry was selected as the primary injector for study using gaseous hydrogen/oxygen and gaseous hydrogen/liquid oxygen propellants. Emphasis was placed on the use of non-intrusive diagnostic techniques to characterize the flowfields inside an optically-accessible rocket chamber. Measurements of the velocity and species fields were obtained using laser velocimetry and Raman spectroscopy, respectively Qualitative flame shape information was also obtained using laser-induced fluorescence excited from OH radicals and laser light scattering studies of aluminum oxide particle seeded combusting flows. The gaseous hydrogen/liquid oxygen propellant studies for the shear coaxial injector focused on breakup mechanisms associated with the liquid oxygen jet under sub-critical pressure conditions. Laser sheet illumination techniques were used to visualize the core region of the jet and a Phase Doppler Particle Analyzer was utilized for drop velocity, size and size distribution characterization. The results of these studies indicated that the shear coaxial geometry configuration was a relatively poor injector in terms of mixing. The oxygen core was observed to extend well downstream of the injector and a significant fraction of the mixing occurred in the near nozzle region where measurements were not possible to obtain Detailed velocity and species measurements were obtained to allow CFD model validation and this set of benchmark data represents the most comprehensive data set available to date As an extension of the investigation, a series of gas/gas injector studies were conducted in support of the X-33 Reusable Launch Vehicle program. A Gas/Gas Injector Technology team was formed consisting of the Marshall Space Flight Center, the NASA Lewis Research Center, Rocketdyne and Penn State. Injector geometries studied under this task included shear and swirl coaxial configurations as well as an impinging jet injector.

Santoro, Robert J.↗
NASA NTRS2009

Theoretical Models of Astrochemical Processes

Interstellar chemistry provides a natural laboratory for studying exotic species and processes at densities, temperatures, and reaction rates. that are difficult or impractical to address in the laboratory. Thus, many chemical reactions considered too sloe by the standards of terrestrial chemistry, can be 'observed and modeled. Curious proposals concerning the nature and chemistry of complex interstellar organic molecules will be described. Catalytic reactions on "rain surfaces can, in principle, lead to a lame variety of species and this has motivated many laboratory and theoretical studies. Gas phase processes may also build lame species in molecular clouds. Future laboratory data and computational tools needed to construct accurate chemical models of various astronomical sources to be observed by Herschel and ALMA will be outlined.

Charnley, Steven↗
NASA NTRS2012

Theoretical Models of Astrochemical Processes

Interstellar chemistry provides a natural laboratory for studying exotic species and processes at densities, temperatures, and reaction rates, that are difficult or impractical to address in the laboratory. Thus, many chemical reactions considered too slow by the standards of terrestrial chemistry, can be 'observed' and modeled. Various proposals concerning the nature and chemistry of complex interstellar organic molecules will be described. Catalytic reactions on grain surfaces can, in principle, lead to a large variety of species and this has motivated many laboratory and theoretical studies. Gas phase processes may also build large species in molecular clouds. Future laboratory data and computational tools needed to construct accurate chemical models of various astronomical sources to be observed by Herschel and ALMA will be outlined

Charnley, Steven B.↗
NASA NTRS2016

Evaluation of Modeled Vertical Distribution of Atmospheric SO2 and Sulfate in UTLS

We evaluated the vertical profiles of both SO2 and sulfate in the AEROCOM (Aerosol Model Intercomparison) Phase II participating models. SO2 and sulfate show significant concentration gradient in both horizontal and vertical directions. Both online and offline aerosol transport models show large difference in the vertical distribution of sulfur species from surface all the way up to lower stratosphere. Comparison with available aircraft measurements suggests models agree with observations well when SO2 concentration is high. For the volcanic plumes, the injection height and magnitude determines initial SO2 plume distribution and following transport pattern. At high altitude, where the background concentration of SO2 is often below the detection limit of the current aircraft instruments and satellite retrievals, modeled SO2 and sulfate concentration, lifetime, and budget, as well as their uncertainties can be difficult to be accurately quantified.

volcanic plumes↗
NASA NTRS2007

Evaluation of the MOCAGE Chemistry Transport Model during the ICARTT/ITOP Experiment

We evaluate the Meteo-France global chemistry transport 3D model MOCAGE (MOdele de Chimie Atmospherique a Grande Echelle) using the important set of aircraft measurements collected during the ICARRT/ITOP experiment. This experiment took place between US and Europe during summer 2004 (July 15-August 15). Four aircraft were involved in this experiment providing a wealth of chemical data in a large area including the North East of US and western Europe. The model outputs are compared to the following species of which concentration is measured by the aircraft: OH, H2O2, CO, NO, NO2, PAN, HNO3, isoprene, ethane, HCHO and O3. Moreover, to complete this evaluation at larger scale, we used also satellite data such as SCIAMACHY NO2 and MOPITT CO. Interestingly, the comprehensive dataset allowed us to evaluate separately the model representation of emissions, transport and chemical processes. Using a daily emission source of biomass burning, we obtain a very good agreement for CO while the evaluation of NO2 points out incertainties resulting from inaccurate ratio of emission factors of NOx/CO. Moreover, the chemical behavior of O3 is satisfactory as discussed in the paper.

Bousserez, N.↗
NASA NTRS1984

Aeronomy

From the known composition (H2, CH4, C2H2(?) at Uranus, and H2, CH4, C2H6 at Neptune) and the inversion and photolysis region temperatures, reasonable theoretical models for the upper atmospheric distribution of the neutral and ionospheric species are constructed on the basis of the expected physical and chemical processes. The models indicate that C2H2 would condense over an extensive height range of Uranus. The extent of the haze is expected to be smaller and deeper in the polar region. Some ethane is also expected to condense, mostly in the vicinity of the temperature inversion. The behavior of the acetylene condensation with latitude and time appears to be consistent with its apparent abundance variation (detected by IUE), and the brightening of Uranus observed in ground based imaging. Neptune's polar region, on the other hand is expected to be more hazy or cloudy than the equatorial region.

Atreya, S. K.↗
DOE OSTI2023

Divergent selection and climate adaptation fuel genomic differentiation between sister species of Sphagnum (peat moss)

Abstract Background and Aims New plant species can evolve through the reinforcement of reproductive isolation via local adaptation along habitat gradients. Peat mosses (Sphagnaceae) are an emerging model system for the study of evolutionary genomics and have well-documented niche differentiation among species. Recent molecular studies have demonstrated that the globally distributed species Sphagnum magellanicum is a complex of morphologically cryptic lineages that are phylogenetically and ecologically distinct. Here, we describe the architecture of genomic differentiation between two sister species in this complex known from eastern North America: the northern S. diabolicum and the largely southern S. magniae. Methods We sampled plant populations from across a latitudinal gradient in eastern North America and performed whole genome and restriction-site associated DNA sequencing. These sequencing data were then analyzed computationally. Key Results Using sliding-window population genetic analyses we find that differentiation is concentrated within ‘islands’ of the genome spanning up to 400 kb that are characterized by elevated genetic divergence, suppressed recombination, reduced nucleotide diversity and increased rates of non-synonymous substitution. Sequence variants that are significantly associated with genetic structure and bioclimatic variables occur within genes that have functional enrichment for biological processes including abiotic stress response, photoperiodism and hormone-mediated signalling. Demographic modelling demonstrates that these two species diverged no more than 225 000 generations ago with secondary contact occurring where their ranges overlap. Conclusions We suggest that this heterogeneity of genomic differentiation is a result of linked selection and reflects the role of local adaptation to contrasting climatic zones in driving speciation. This research provides insight into the process of speciation in a group of ecologically important plants and strengthens our predictive understanding of how plant populations will respond as Earth’s climate rapidly changes.

58 GEOSCIENCES↗
NASA NTRS1995

The middle atmospheric response to short and long term solar UV variations: analysis of observations and 2D model results

We have investigated the middle atmospheric response to the 27-day and 11-yr solar UV flux variations at low to middle latitudes using a two-dimensional photochemical model. The model reproduced most features of the observed 27-day sensitivity and phase lag of the profile ozone response in the upper stratosphere and lower mesosphere, with a maximum sensitivity of +0.51% per 1% change in 205 nm flux. The model also reproduced the observed transition to a negative phase lag above 2 mb, reflecting the increasing importance with height of the solar modulated HO(x) chemistry on the ozone response above 45 km. The model revealed the general anti-correlation of ozone and solar UV at 65-75 km, and simulated strong UV responses of water vapor and HO(x) species in the mesosphere. Consistent with previous 1D model studies, the observed upper mesospheric positive ozone response averaged over +/- 40 was simulated only when the model water vapor concentrations above 75 km were significantly reduced relative to current observations. In agreement with observations, the model computed a low to middle latitude total ozone phase lag of +3 days and a sensitivity of +0.077% per 1% change in 205 nm flux for the 27-day solar variation, and a total ozone sensitivity of +0.27% for the 11-yr solar cycle. This factor of 3 sensitivity difference is indicative of the photochemical time constant for ozone in the lower stratosphere which is comparable to the 27-day solar rotation period but is much shorter than the 11-yr solar cycle.

Fleming, Eric L.↗
NASA NTRS1989

Mechanics of chemical species transport in the marine atmospheric boundary layer

Marine atmospheric boundary layer (MABL) drafts are modeled as steady-state plumes using the approach proposed by Telford (1966), and the model response to varying forcing and boundary conditions is examined. Since most of the chemical species are passive tracers within the MABL, variations in the implied fluxes are determined as a combination of the boundary conditions for the chemical species and the thermodynamic forcing implied by the stability and thermal boundary conditions.

Hanson, Howard P.↗
NASA NTRS2003

Finite-Rate Ablation Boundary Conditions for Carbon-Phenolic Heat-Shield

A formulation of finite-rate ablation surface boundary conditions, including oxidation, nitridation, and sublimation of carbonaceous material with pyrolysis gas injection, has been developed based on surface species mass conservation. These surface boundary conditions are discretized and integrated with a Navier-Stokes solver. This numerical procedure can predict aerothermal heating, chemical species concentration, and carbonaceous material ablation rate over the heatshield surface of re-entry space vehicles. In this study, the gas-gas and gas-surface interactions are established for air flow over a carbon-phenolic heatshield. Two finite-rate gas-surface interaction models are considered in the present study. The first model is based on the work of Park, and the second model includes the kinetics suggested by Zhluktov and Abe. Nineteen gas phase chemical reactions and four gas-surface interactions are considered in the present model. There is a total of fourteen gas phase chemical species, including five species for air and nine species for ablation products. Three test cases are studied in this paper. The first case is a graphite test model in the arc-jet stream; the second is a light weight Phenolic Impregnated Carbon Ablator at the Stardust re-entry peak heating conditions, and the third is a fully dense carbon-phenolic heatshield at the peak heating point of a proposed Mars Sample Return Earth Entry Vehicle. Predictions based on both finite-rate gas- surface interaction models are compared with those obtained using B' tables, which were created based on the chemical equilibrium assumption. Stagnation point convective heat fluxes predicted using Park's finite-rate model are far below those obtained from chemical equilibrium B' tables and Zhluktov's model. Recession predictions from Zhluktov's model are generally lower than those obtained from Park's model and chemical equilibrium B' tables. The effect of species mass diffusion on predicted ablation rate is also examined.

Chen, Y.-K.↗
DOE OSTI2021

Atomic-Level Features for Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations

The high computational cost of evaluating atomic interactions recently motivated the development of computationally inexpensive kinetic models, which can be parametrized from MD simulations of complex chemistry of thousands of species or other processes and accelerate the prediction of the chemical evolution by up to four order of magnitude. Such models go beyond the commonly employed potential energy surface fitting methods in that they are aimed purely at describing kinetic effects. So far, such kinetic models utilize molecular descriptions of reactions and have been constrained to only reproduce molecules previously observed in MD simulations. Therefore, these descriptions fail to predict the reactivity of unobserved molecules, for example in the case of large molecules or solids. In this work, we propose a new approach for the extraction of reaction mechanisms and reaction rates from MD simulations, namely the use of atomic-level features. Using the complex chemical network of hydrocarbon pyrolysis as example, it is demonstrated that kinetic models built using atomic features are able to explore chemical reaction pathways never observed in the MD simulations used to parametrize them, a critical feature to describe rare events. Atomic-level features are shown to construct reaction mechanisms and estimate reaction rates of unknown molecular species from elementary atomic events. Through comparisons of the model ability to extrapolate to longer simulation timescales and different chemical compositions than the ones used for parameterization, it is demonstrated that kinetic models employing atomic features retain the same level of accuracy and transferability as the use of features based on molecular species, while being more compact and parametrized with less data. We also find that atomic features can better describe the formation of large molecules enabling the simultaneous description of small molecules and condensed phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2013

Nine-Year Wilkinson Microwave Anisotropy Probe (WMAP) Observations: Final Maps and Results

We present the final nine-year maps and basic results from the Wilkinson Microwave Anisotropy Probe (WMAP) mission. The full nine-year analysis of the time-ordered data provides updated characterizations and calibrations of the experiment. We also provide new nine-year full sky temperature maps that were processed to reduce the asymmetry of the effective beams. Temperature and polarization sky maps are examined to separate cosmic microwave background (CMB) anisotropy from foreground emission, and both types of signals are analyzed in detail.We provide new point source catalogs as well as new diffuse and point source foreground masks. An updated template-removal process is used for cosmological analysis; new foreground fits are performed, and new foreground reduced are presented.We nowimplement an optimal C(exp -1)1 weighting to compute the temperature angular power spectrum. The WMAP mission has resulted in a highly constrained Lambda-CDM cosmological model with precise and accurate parameters in agreement with a host of other cosmological measurements. When WMAP data are combined with finer scale CMB, baryon acoustic oscillation, and Hubble constant measurements, we find that big bang nucleosynthesis is well supported and there is no compelling evidence for a non-standard number of neutrino species (N(sub eff) = 3.84 +/- 0.40). The model fit also implies that the age of the universe is (sub 0) = 13.772 +/- 0.059 Gyr, and the fit Hubble constant is H(sub 0) = 69.32 +/- 0.80 km/s/ Mpc. Inflation is also supported: the fluctuations are adiabatic, with Gaussian random phases; the detection of a deviation of the scalar spectral index from unity, reported earlier by the WMAP team, now has high statistical significance (n(sub s) = 0.9608+/-0.0080); and the universe is close to flat/Euclidean (Omega = −0.0027+0.0039/−0.0038). Overall, the WMAP mission has resulted in a reduction of the cosmological parameter volume by a factor of 68,000 for the standard six-parameter Lambda-CDM model, based on CMB data alone. For a model including tensors, the allowed seven-parameter volume has been reduced by a factor 117,000. Other cosmological observations are in accord with the CMB predictions, and the combined data reduces the cosmological parameter volume even further.With no significant anomalies and an adequate goodness of fit, the inflationary flat Lambda-CDM model and its precise and accurate parameters rooted in WMAP data stands as the standard model of cosmology.

dark matter↗
NASA NTRSDate not supplied

A Holistic DSMC Transport Database for Re-Entry and Ablation Modeling

Hybrid simulation frameworks combining Computational Fluid Dynamics (CFD) and Direct Simulation Monte Carlo (DSMC) are frequently employed to efficiently perform high-fidelity solutions of environments containing combined continuum/rarified flow. The use of DSMC, a stochastic, particle-based method, is necessary for high-Knudsen flow where continuum-based assumptions governing CFD break down. However, the DSMC methodology is generally very computationally inefficient to model the continuum regime. In a CFD/DSMC hybrid approach, obtaining an accurate, high-fidelity solution hinges on the consistent treatment of transport properties and the used thermo-chemical models employed within the two solvers. In principle, in regions where CFD and DSMC are both employed, the same gas mixture under the same conditions should have the same properties, regardless of simulation type. Observed differences should be due to non-equilibrium processes, rather than differences in physical models. While the transport models governing CFD and DSMC simulations are starkly different, they can effectively be linked via their use of reduced Chapman-Enskog collision integrals. In CFD, these integrals are typically stored as fitted polynomial expressions and used to directly compute gas transport properties via mixing rules or the full Chapman-Enskog formulation. In DSMC, they can be used to derive the collision parameters needed for the phenomenological collision cross-section models that govern particle interactions, via a Nelder-Mead optimization scheme. The goal of this work is to provide a unified DSMC transport database encompassing the vast majority of known gas species encountered during atmospheric entry, on Earth or any other Solar body. This goal is largely possible due to recently performed ab-initio quantum chemistry calculations. Combined with other high-fidelity literature sources, the planned database will consist of collision integral data for over 200 neutral and ionized species and over 17000 binary collisions. From these collision integrals, Nelder-Mead optimization is used to compute Variable Soft Sphere (VSS) collision model parameters for DSMC, fitted from 300 K to 20000 K. Initial comparisons of transport properties of relevant equilibrium gas mixtures show great agreement between CFD and DSMC-derived results. The completed database will be able to be readily applied to model binary collisions of any gas mixture containing the included species over the specified temperature range, making it a valuable tool for future planetary probe modeling efforts. An example is shown below. Equilibrium mixture transport properties for a 19-species Titan atmospheric model [4] are computed using both fitted VSS parameters and the original CFD collision integral values. Deviations in computed properties between the two approaches is less than 5% for the entire temperature range.

M R Gosma↗