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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Experimental and Numerical Study of Ammonium Perchlorate Counterflow Diffusion Flames

Many solid rocket propellants are based on a composite mixture of ammonium perchlorate (AP) oxidizer and polymeric binder fuels. In these propellants, complex three-dimensional diffusion flame structures between the AP and binder decomposition products, dependent upon the length scales of the heterogeneous mixture, drive the combustion via heat transfer back to the surface. Changing the AP crystal size changes the burn rate of such propellants. Large AP crystals are governed by the cooler AP self-deflagration flame and burn slowly, while small AP crystals are governed more by the hot diffusion flame with the binder and burn faster. This allows control of composite propellant ballistic properties via particle size variation. Previous measurements on these diffusion flames in the planar two-dimensional sandwich configuration yielded insight into controlling flame structure, but there are several drawbacks that make comparison with modeling difficult. First, the flames are two-dimensional and this makes modeling much more complex computationally than with one-dimensional problems, such as RDX self- and laser-supported deflagration. In addition, little is known about the nature, concentration, and evolution rates of the gaseous chemical species produced by the various binders as they decompose. This makes comparison with models quite difficult. Alternatively, counterflow flames provide an excellent geometric configuration within which AP/binder diffusion flames can be studied both experimentally and computationally.

Smooke, M. D.↗
DOE OSTI2015

Indium segregation during III–V quantum wire and quantum dot formation on patterned substrates

We report a model for metalorganic vapor-phase epitaxy on non-planar substrates, specifically V-grooves and pyramidal recesses, which we apply to the growth of InGaAs nanostructures. This model—based on a set of coupled reaction-diffusion equations, one for each facet in the system—accounts for the facet-dependence of all kinetic processes (e.g., precursor decomposition, adatom diffusion, and adatom lifetimes) and has been previously applied to account for the temperature-, concentration-, and temporal-dependence of AlGaAs nanostructures on GaAs (111)B surfaces with V-grooves and pyramidal recesses. In the present study, the growth of In{sub 0.12}Ga{sub 0.88}As quantum wires at the bottom of V-grooves is used to determine a set of optimized kinetic parameters. Based on these parameters, we have modeled the growth of In{sub 0.25}Ga{sub 0.75}As nanostructures formed in pyramidal site-controlled quantum-dot systems, successfully producing a qualitative explanation for the temperature-dependence of their optical properties, which have been reported in previous studies. Finally, we present scanning electron and cross-sectional atomic force microscopy images which show previously unreported facetting at the bottom of the pyramidal recesses that allow quantum dot formation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

EStokTP: Electronic Structure to Temperature- and Pressure-Dependent Rate Constants—A Code for Automatically Predicting the Thermal Kinetics of Reactions

A priori rate predictions for gas phase reactions have undergone a gradual but dramatic transformation, with current predictions often rivaling the accuracy of the best available experimental data. The utility of such kinetic predictions would be greatly magnified if they could more readily be implemented for large numbers of systems. Here, we report the development of a new computational environment, namely, EStokTP, that reduces the human effort involved in the rate prediction for single channel reactions essentially to the specification of the methodology to be employed. The code can also be used to obtain all the necessary master equation building blocks for more complex reactions. In general, the prediction of rate constants involves two steps, with the first consisting of a set of electronic structure calculations and the second in the application of some form of kinetic solver, such as a transition state theory (TST)-based master equation solver. EStokTP provides a fully integrated treatment of both steps through calls to external codes to perform first the electronic structure and then the master equation calculations. It focuses on generating, extracting, and organizing the necessary structural properties from a sequence of calls to electronic structure codes, with robust automatic failure recovery options to limit human intervention. The code implements one or multidimensional hindered rotor treatments of internal torsional modes (with automated projection from the Hessian and with optional vibrationally adiabatic corrections), Eckart and multidimensional tunneling models (such as small curvature theory), and variational treatments (based on intrinsic reaction coordinate following). This focus on a robust implementation of high-level TST methods allows the code to be used in high accuracy studies of large sets of reactions, as illustrated here through sample studies of a few hundred reactions. At present, the following reaction types are implemented in EStokTP: abstraction, addition, isomerization, and beta-decomposition. Finally, preliminary protocols for treating barrierless reactions and multiple-well and/or multiple-channel potential energy surfaces are also illustrated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Isolation of a Terminal Cobalt Nitride in a Metal–Organic Framework

Transition metal nitrides are reactive intermediates in biological and industrial processes. Chemists have synthesized molecular model complexes of such reactive species to understand their function and electronic requirements for new applications. However, molecular chemistry can suffer from intra- and intermolecular decomposition pathways, which preclude further discovery of unknown reactive species. Metal-organic frameworks offer an opportunity for creating long-lived forms of such species with the vacuum of the pore suppressing degradation while simultaneously enabling substrate access for controlled reactivity studies. Here, in this study, we report the characterization of an elusive terminal cobalt nitride species generated through photolysis or thermolysis of a site-isolated cobalt azide within the evacuated metal-organic framework CoN 3 -MFU-4l. The first crystal structure of such a species is presented, with vibrational, X-ray absorption, and electron paramagnetic resonance spectroscopies providing further direct evidence for its formation while elucidating its electronic structure. The system additionally enables subsequent reactivity studies with selected substrates, revealing a unique ambiphilic behavior for a metal nitride species.

Börgel, Jonas [University of California, Berkeley,↗
DOE OSTI2017

Rosenbluth Separation of the π 0 Electroproduction Cross Section Off the Neutron

Here, we report the first longitudinal/transverse separation of the deeply virtual exclusive $\pi^0$ electroproduction cross section off the neutron and coherent deuteron. Furthemore, the corresponding four structure functions $d\sigma_L/dt$, $d\sigma_T/dt$, $d\sigma_{LT}/dt$ and $d\sigma_{TT}/dt$ are extracted as a function of the momentum transfer to the recoil system at $Q^2$=1.75 GeV$^2$ and $x_B$=0.36. The $ed \to ed\pi^0$ cross sections are found compatible with the small values expected from theoretical models. The $en \to en\pi^0$ cross sections show a dominance from the response to transversely polarized photons, and are in good agreement with calculations based on the transversity GPDs of the nucleon. By combining our results with previous measurements of $\pi^0$ electroproduction off the proton, we present a flavor decomposition of the $u$ and $d$ quark contributions to the cross section.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2015

Noise Characteristics of a Four-Jet Impingement Device Inside a Broadband Engine Noise Simulator

The noise generation mechanisms for four directly impinging supersonic jets are investigated employing implicit large eddy simulations with a higher-order accurate weighted essentially non-oscillatory shock-capturing scheme. Impinging jet devices are often used as an experimental apparatus to emulate a broadband noise source. Although such devices have been used in many experiments, a detailed investigation of the noise generation mechanisms has not been conducted before. Thus, the underlying physical mechanisms that are responsible for the generation of sound waves are not well understood. The flow field is highly complex and contains a wide range of temporal and spatial scales relevant for noise generation. Proper orthogonal decomposition of the flow field is utilized to characterize the unsteady nature of the flow field involving unsteady shock oscillations, large coherent turbulent flow structures, and the sporadic appearance of vortex tubes in the center of the impingement region. The causality method based on Lighthill's acoustic analogy is applied to link fluctuations of flow quantities inside the source region to the acoustic pressure in the far field. It will be demonstrated that the entropy fluctuation term in the Lighthill's stress tensor plays a vital role in the noise generation process. Consequently, the understanding of the noise generation mechanisms is employed to develop a reduced-order linear acoustic model of the four-jet impingement device. Finally, three linear acoustic FJID models are used as broadband noise sources inside an engine nacelle and the acoustic scattering results are validated against far-field acoustic experimental data.

Broadband↗
DOE OSTI2013

Dynamic neutron scattering from conformational dynamics. I. Theory and Markov models

The dynamics of complex molecules can be directly probed by inelastic neutron scattering experiments. However, many of the underlying dynamical processes may exist on similar timescales, which makes it difficult to assign processes seen experimentally to specific structural rearrangements. Here, we show how Markov models can be used to connect structural changes observed in molecular dynamics simulation directly to the relaxation processes probed by scattering experiments. For this, a conformational dynamics theory of dynamical neutron and X-ray scattering is developed, following our previous approach for computing dynamical fingerprints of time-correlation functions [F. No , S. Doose, I. Daidone, M. L llmann, J. Chodera, M. Sauer, and J. Smith, Proc. Natl. Acad. Sci. U.S.A.108, 4822 (2011)]. Markov modeling is used to approximate the relaxation processes and timescales of the molecule via the eigenvectors and eigenvalues of a transition matrix between conformational substates. Furthermore, this procedure allows the establishment of a complete set of exponential decay functions and a full decomposition into the individual contributions, i.e., the contribution of every atom and dynamical process to each experimental relaxation process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Three-fluid, three-dimensional magnetohydrodynamic solar wind model with eddy viscosity and turbulent resistivity

We have developed a three-fluid, three-dimensional magnetohydrodynamic solar wind model that incorporates turbulence transport, eddy viscosity, turbulent resistivity, and turbulent heating. The solar wind plasma is described as a system of co-moving solar wind protons, electrons, and interstellar pickup protons, with separate energy equations for each species. Numerical steady-state solutions of Reynolds-averaged solar wind equations coupled with turbulence transport equations for turbulence energy, cross helicity, and correlation length are obtained by the time relaxation method in the corotating with the Sun frame of reference in the region from 0.3 to 100 AU (but still inside the termination shock). The model equations include the effects of electron heat conduction, Coulomb collisions, photoionization of interstellar hydrogen atoms and their charge exchange with the solar wind protons, turbulence energy generation by pickup protons, and turbulent heating of solar wind protons and electrons. The turbulence transport model is based on the Reynolds decomposition and turbulence phenomenologies that describe the conversion of fluctuation energy into heat due to a turbulent cascade. In addition to using separate energy equations for the solar wind protons and electrons, a significant improvement over our previous work is that the turbulence model now uses an eddy viscosity approximation for the Reynolds stress tensor and the mean turbulent electric field. The approximation allows the turbulence model to account for driving of turbulence by large-scale velocity gradients. Using either a dipole approximation for the solar magnetic field or synoptic solar magnetograms from the Wilcox Solar Observatory for assigning boundary conditions at the coronal base, we apply the model to study the global structure of the solar wind and its three-dimensional properties, including embedded turbulence, heating, and acceleration throughout the heliosphere. The model results are compared with plasma and magnetic field observations on WIND, Ulysses, and Voyager 2 spacecraft.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1984

Formation of ion damage tracks

A new model is proposed to explain both localized damage regions and preferential etching of damage tracks caused by the passage of energetic ions in insulators. The formation of each region of extended defects is initiated by the Auger decay of a vacancy produced in an inner electronic shell of an atom of the insulator by an incident ion. This decay produces an intense source of ionization within a small volume around the decaying atom, which causes decomposition of the material in a manner similar to that observed in pulsed laser irradiation. The resulting chemical or crystalline modification of the material is the latent track, which can be preferentially etched due to its changed structure.

Tombrello, T. A.↗
NASA NTRS1996

Fundamental Phenomena on Fuel Decomposition and Boundary-Layer Combustion Precesses with Applications to Hybrid Rocket Motors: Experimental Investigation - Part 1

This final report summarizes the major findings on the subject of 'Fundamental Phenomena on Fuel Decomposition and Boundary-Layer Combustion Processes with Applications to Hybrid Rocket Motors', performed from 1 April 1994 to 30 June 1996. Both experimental results from Task 1 and theoretical/numerical results from Task 2 are reported here in two parts. Part 1 covers the experimental work performed and describes the test facility setup, data reduction techniques employed, and results of the test firings, including effects of operating conditions and fuel additives on solid fuel regression rate and thermal profiles of the condensed phase. Part 2 concerns the theoretical/numerical work. It covers physical modeling of the combustion processes including gas/surface coupling, and radiation effect on regression rate. The numerical solution of the flowfield structure and condensed phase regression behavior are presented. Experimental data from the test firings were used for numerical model validation.

Kuo, Kenneth K.↗
DOE OSTI2015

Relative contributions of mean-state shifts and ENSO-driven variability to precipitation changes in a warming climate

The El Niño–Southern Oscillation (ENSO) is an important driver of regional hydroclimate variability through far-reaching teleconnections. This study uses simulations performed with coupled general circulation models (CGCMs) to investigate how regional precipitation in the twenty-first century may be affected by changes in both ENSO-driven precipitation variability and slowly evolving mean rainfall. First, a dominant, time-invariant pattern of canonical ENSO variability (cENSO) is identified in observed SST data. Next, the fidelity with which 33 state-of-the-art CGCMs represent the spatial structure and temporal variability of this pattern (as well as its associated precipitation responses) is evaluated in simulations of twentieth-century climate change. Possible changes in both the temporal variability of this pattern and its associated precipitation teleconnections are investigated in twenty-first-century climate projections. Models with better representation of the observed structure of the cENSO pattern produce winter rainfall teleconnection patterns that are in better accord with twentieth-century observations and more stationary during the twenty-first century. Finally, the model-predicted twenty-first-century rainfall response to cENSO is decomposed into the sum of three terms: 1) the twenty-first-century change in the mean state of precipitation, 2) the historical precipitation response to the cENSO pattern, and 3) a future enhancement in the rainfall response to cENSO, which amplifies rainfall extremes. Lastly, by examining the three terms jointly, this conceptual framework allows the identification of regions likely to experience future rainfall anomalies that are without precedent in the current climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

The quasi-equilibrium framework revisited: analyzing long-term CO 2 enrichment responses in plant–soil models

Abstract. Elevated carbon dioxide ( CO 2 ) can increase plant growth, but themagnitude of this CO 2 fertilization effect is modified by soilnutrient availability. Predicting how nutrient availability affects plantresponses to elevated CO 2 is a key consideration for ecosystemmodels, and many modeling groups have moved to, or are moving towards,incorporating nutrient limitation in their models. The choice of assumptionsto represent nutrient cycling processes has a major impact on modelpredictions, but it can be difficult to attribute outcomes to specificassumptions in complex ecosystem simulation models. Here we revisit thequasi-equilibrium analytical framework introduced by Comins andMcMurtrie (1993) and explore the consequences of specific model assumptionsfor ecosystem net primary productivity (NPP). We review the literature applying this framework to plant–soilmodels and then analyze the effect of several new assumptions on predictedplant responses to elevated CO 2 . Examination of alternativeassumptions for plant nitrogen uptake showed that a linear function of themineral nitrogen pool or a linear function of the mineral nitrogen pool withan additional saturating function of root biomass yield similar CO 2 responses at longer timescales ( >5 years), suggesting that the addedcomplexity may not be needed when these are the timescales of interest. Incontrast, a saturating function of the mineral nitrogen pool with lineardependency on root biomass yields no soil nutrient feedback on thevery-long-term ( >500 years), near-equilibrium timescale, meaning that oneshould expect the model to predict a full CO 2 fertilization effecton production. Secondly, we show that incorporating a priming effect on slowsoil organic matter decomposition attenuates the nutrient feedback effect onproduction, leading to a strong medium-term (5–50 years) CO 2 response. Models incorporating this priming effect should thus predict astrong and persistent CO 2 fertilization effect over time. Thirdly,we demonstrate that using a “potential NPP” approach to represent nutrientlimitation of growth yields a relatively small CO 2 fertilizationeffect across all timescales. Overall, our results highlight thefact that the quasi-equilibriumanalytical framework is effective for evaluating both the consequences andmechanisms through which different model assumptions affect predictions. Tohelp constrain predictions of the future terrestrial carbon sink, werecommend the use of this framework to analyze likely outcomes of new modelassumptions before introducing them to complex model structures.

58 GEOSCIENCES↗
DOE OSTI2013

Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal

The determination of an atomistic graphene oxide (GO) model has been challenging due to the structural dependence on different synthesis methods. In this work we combine temperature-programmed molecular dynamics simulation techniques and the ReaxFF reactive force field to generate realistic atomistic GO structures. By grafting a mixture of epoxy and hydroxyl groups to the basal graphene surface and fine-tuning their initial concentrations, we produce in a controllable manner the GO structures with different functional groups and defects. The models agree with structural experimental data and with other ab initio quantum calculations. Using the generated atomistic models, we perform reactive adsorption calculations for H{sub 2}S and H{sub 2}O/H{sub 2}S mixtures on GO materials and compare the results with experiment. We find that H{sub 2}S molecules dissociate on the carbonyl functional groups, and H{sub 2}O, CO{sub 2}, and CO molecules are released as reaction products from the GO surface. The calculation reveals that for the H{sub 2}O/H{sub 2}S mixtures, H{sub 2}O molecules are preferentially adsorbed to the carbonyl sites and block the potential active sites for H{sub 2}S decomposition. The calculation agrees well with the experiments. The methodology and the procedure applied in this work open a new door to the theoretical studies of GO and can be extended to the research on other amorphous materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2024

Enabling the Assimilation of CrIS Shortwave Infrared Observations in Global NWP at NOAA. Part I: Background and Methods

Radiance observations from Earth-observing satellites have a significant positive impact on numerical weather prediction (NWP) forecasts, but some spectral regions are not fully exploited. Observations from hyperspectral infrared (IR) sounders in the longwave region (650-1100 cm -1 ), for instance, are routinely assimilated in many NWP models, but observations in the shortwave region (2155-2550 cm -1 ) are not. Each of these regions provides information on the temperature structure of the atmosphere, but the shortwave IR (SWIR) region is considered challenging to assimilate due to noise equivalent delta temperature (NEDT) that is highly variable depending on scene brightness temperature and to phenomena that are difficult to model, like non-Local Thermodynamic Equilibrium (NLTE) and solar reflectance. With recent advances in small-satellite technology, SWIR temperature sounders may provide an agile and cost-effective complement to the current constellation of IR sounders. Therefore, a better understanding of the use and impact of SWIR observations in data assimilation for NWP is warranted. In part one of this study, as presented here, the amount of unique information (as determined by Empirical Orthogonal Decomposition (EOD)) made available to a data assimilation system by Cross-track Infrared Sounder (CrIS) SWIR observations is reviewed, recent advancements to the Community Radiative Transfer Model (CRTM) for the simulation of CrIS shortwave radiances are tested, and enhancements to NOAA’s Global Data Assimilation System (GDAS) for the assimilation of CrIS SWIR observations are implemented and evaluated. Part two of this study, which seeks to assess the value of assimilating shortwave IR observations in global NWP, is also introduced.

Erin Jones↗
DOE OSTI2020

Management of Risk and Uncertainty Through Optimized Co-Operation of Transmission Systems and Microgrids with Responsive Loads (Final Report)

The evolution of the power system to the reliable, efficient and sustainable system of the future will involve development of both demand- and supply-side technology and operations. Ambitious national and state-level goals around the decarbonization of electricity relies on the integration of very high levels of renewable resources, most of which are variable and intermittent. The use of demand response is an ideal approach to counterbalance the intermittency of renewable generation and brings the consumer into the spotlight. Until recently, very little research had been conducted on the co-optimization of these two systems due to computational limitations. However, advances in computational capabilities, and the judicious use of decomposition methods and innovative approximation methods for high-dimension dynamic programming made this goal a viable objective for this project, leading to a fundamental shift in the ability to integrate and fully utilize demand-side resources. To this end, the modeling framework developed introduces a novel co-optimization framework, to include the operations of both the transmission and distribution systems (or microgrids) in operational decision making. This framework was used to analyze renewable and distributed generation along with responsive demand and to compare the capability of co-optimized systems to perform with higher levels of variable renewables. Results show that the use of a bi-level optimization approach is an appropriate structure, capable of co-optimizing a transmission system with multiple distribution systems and microgrids. While increasing the number of connected systems provides increasing flexibility for renewables integration this can also the economic benefits to the low-voltage subsystems with each additional system connected. Comparison of a traditional single-level decision structure with the co-optimization approach illustrates a reduction in overall system cost under co-optimization, while specific cost allocations to transmission and distribution systems are changed.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Molecular Structure and Electron Affinity of Metal-Solvent Complexes: Insights from Density Functional Theory Simulations

A molecular level understanding of the structure and energetics of the monovalent and divalent metal ion complexes is of great importance for development of next-generation batteries. Here, Density Functional Theory (DFT) simulations at the ωb97xD/6-31 + G(d,p) level of theory are performed to investigate the interaction of metal ions (Li + , Na + , K + , Mg 2+ , Ca 2+ , Zn 2+ ) with 26 organic solvent molecules. The reduction energetics (electron affinity and reduction potential) and structural responses of the solvent molecules and the molecular complexes are discussed. The DFT calculations are carried out to investigate the structure, energetics and electron affinities of chelated complexes of water (H 2 O), tetrahydrofuran (THF) and di-methoxy ethane (DME) solvent molecules. Additionally, ab initio dynamic simulations (AIMD) at 298 K using atom centered density matrix propagation (ADMP) formalism are performed to understand the spontaneous structure formation upon electron attachment of the metal ion-solvent complexes. The ADMP simulations indicate the decomposition of Mg + -(DME) 3 complex via cleavage of C–O bond of one of the three DME molecules indicating irreversible decomposition of DME in the presence of the Mg + radical. We believe that the data collected as part of this investigation serves as a library of fundamental knowledge towards a deeper understanding of the electrode-electrolyte interfacial reactions.

25 ENERGY STORAGE↗
DOE OSTI2015

Complex Chern–Simons Theory at Level k via the 3d–3d Correspondence

Herein, we use the 3d–3d correspondence together with the DGG construction of theories T n [ M ] labelled by 3-manifolds M to define a non-perturbative state-integral model for \({SL(n,\mathbb{C})}\) Chern–Simons theory at any level k , based on ideal triangulations. The resulting partition functions generalize a widely studied k = 1 state-integral, as well as the 3d index, which is k = 0. The Chern–Simons partition functions correspond to partition functions of T n [ M ] on squashed lens spaces L ( k , 1). At any k , they admit a holomorphic-antiholomorphic factorization, corresponding to the decomposition of L ( k , 1) into two solid tori, and the associated holomorphic block decomposition of the partition functions of T n [ M ]. A generalization to L ( k , p ) is also introduced. Convergence of the state integrals, for any k , requires triangulations to admit a positive angle structure; we propose that this is also necessary for the DGG gauge theory T n [ M ] to flow to a desired IR SCFT.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗