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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Assessment and comparison of ordered & non-ordered supported metal oxide catalysts for upgrading propane to propylene

Propylene is an important chemical feedstock that is largely produced via cracking of oil-derived naphtha. Direct conversion of propane into propylene may be a more attractive alternative. Specifically, propane dehydrogenation (DH) and oxidative dehydrogenation (ODH) are promising for this transformation, albeit only DH has been industrially implemented. However, even the best DH catalysts (Pt-based) still suffer from deactivation. VO x - and BO x -based ODH catalysts result in significant over-oxidation and lack a mechanistic understanding. A common challenge in developing these catalysts is the broad distribution of surface species caused by the use of non-ordered catalyst supports. This hampers clear structure-performance correlations. Recent progress in the preparation of well-defined active sites on ordered supports has brought about improved catalysts, as well as fundamental insight into the working mechanism. This review will highlight recent advancements in the development of these catalysts and provide direction on the use of ordered supports for propane upgrading.

03 NATURAL GAS↗
NASA NTRS2013

Mass Conservation and Positivity Preservation with Ensemble-type Kalman Filter Algorithms

Maintaining conservative physical laws numerically has long been recognized as being important in the development of numerical weather prediction (NWP) models. In the broader context of data assimilation, concerted efforts to maintain conservation laws numerically and to understand the significance of doing so have begun only recently. In order to enforce physically based conservation laws of total mass and positivity in the ensemble Kalman filter, we incorporate constraints to ensure that the filter ensemble members and the ensemble mean conserve mass and remain nonnegative through measurement updates. We show that the analysis steps of ensemble transform Kalman filter (ETKF) algorithm and ensemble Kalman filter algorithm (EnKF) can conserve the mass integral, but do not preserve positivity. Further, if localization is applied or if negative values are simply set to zero, then the total mass is not conserved either. In order to ensure mass conservation, a projection matrix that corrects for localization effects is constructed. In order to maintain both mass conservation and positivity preservation through the analysis step, we construct a data assimilation algorithms based on quadratic programming and ensemble Kalman filtering. Mass and positivity are both preserved by formulating the filter update as a set of quadratic programming problems that incorporate constraints. Some simple numerical experiments indicate that this approach can have a significant positive impact on the posterior ensemble distribution, giving results that are more physically plausible both for individual ensemble members and for the ensemble mean. The results show clear improvements in both analyses and forecasts, particularly in the presence of localized features. Behavior of the algorithm is also tested in presence of model error.

EnKR↗
DOE OSTI2022

Chemical order transitions within extended interfacial segregation zones in NbMoTaW

Interfacial segregation and chemical short-range ordering influence the behavior of grain boundaries in complex concentrated alloys. In this study, we use atomistic modeling of a NbMoTaW refractory complex concentrated alloy to provide insight into the interplay between these two phenomena. Hybrid Monte Carlo and molecular dynamics simulations are performed on columnar grain models to identify equilibrium grain boundary structures. Here our results reveal extended near-boundary segregation zones that are much larger than traditional segregation regions, which also exhibit chemical patterning that bridges the interfacial and grain interior regions. Furthermore, structural transitions pertaining to an A2-to-B2 transformation are observed within these extended segregation zones. Both grain size and temperature are found to significantly alter the widths of these regions. An analysis of chemical short-range order indicates that not all pairwise elemental interactions are affected by the presence of a grain boundary equally, as only a subset of elemental clustering types are more likely to reside near certain boundaries. The results emphasize the increased chemical complexity that is associated with near-boundary segregation zones and demonstrate the unique nature of interfacial segregation in complex concentrated alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

First-Principles Modeling of Sodium Ion and Water Intercalation into Titanium Disulfide Interlayers for Water Desalination

Recent experiments revealed the possibility of using titanium disulfide (TiS 2 ) as the cathode material in capacitive deionization (CDI) devices for water desalination. Although it performed stably up to 70 cycles with a salt removal capacity of 14 mg/g (corresponding to a sodium ion removal capacity of 35.8 mg/g) at high molar concentration (600 mM NaCl), the maximum capacity of TiS 2 as a CDI electrode was much lower (~70 mAh/g) than as a supercapacitor (239 mAh/g). Understanding why the ion capacities of these two configurations of the same material differ will entail elucidating detailed charge/discharge mechanisms at the atomic scale. Here, we present density functional theory simulations of sodium intercalation into TiS 2 interlayers in order to gain such understanding. We systematically investigated TiS 2 stacking patterns and ion intercalation sites, energetics of the intercalated compounds, and phase transformation during sodium intercalation. The calculated structural evolution and capacitance–voltage curve agree quite well with previous measurements. We conclude that the different maximum capacities of TiS 2 measured in aqueous and dry environments originate from weaker interlayer interactions with respect to shear strain after ~33% intercalation of Na + –H 2 O pairs, which is detrimental to the mechanical stability of TiS 2 . In conclusion, this study sheds light on the underlying mechanisms of ion intercalation into layered materials and contributes to understanding requirements for future design and optimization of CDI electrode materials for water desalination.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Development of local-power-free, remote α -particle detection using optical fibers

We demonstrate the application of fluorescence optical fiber coupled to a telecom grade fiber as a sensor for alpha particles using alpha-specific ZnS(Ag) scintillation materials whose wavelength is down-shifted into a low-loss region of the telecom grade fiber transmission band. Telecom-grade fiber optics offer a solution for sensing alpha radiation in deep repositories and cask storage for radioactive materials due to the stability of SiO 2 under normal environmental conditions and its relative radiation hardness at low radiation doses. Long-term nuclear waste storage facilities require sensors for the detection of leakage of radioactive materials that are maintenance-free, do not require power and can survive with no ‘wear out’ mechanisms for decades. By accomplishing the wavelength transformation, we maximize efficiencies in the detection of α-particles and signal transport and can detect alpha scintillation at distances on the order of >1 km with a sensor that is ~3% efficient and can be easily scaled as a sensor array. This paper describes the construction and testing of the sensor including manufacture of the controlled thickness films, verification of the wavelength shift from 450 to 620 nm and optimization of the sensitivity as a function of thickness. We also model the relative sensitivity of the film as a function of film thickness, and we demonstrate a signal-to-noise ratio of 10 at a range of greater than 1 km.

alpha particles↗
NASA NTRS1977

State-space formulations for flutter analysis

Two state-space methods for true-damping flutter analysis are presented here. The aerodynamic matrix is assumed to be function of the complex reduced frequency p (off-the-imaginary axis aerodynamics) as the ones provided for instance by the computer code SOUSSA (Steady, Oscillatory and Unsteady, Subsonic and Supersonic Aerodynamics). This matrix is approximated by a third order polynomial or by a Pade's matrix approximant. Then the equations are cast into a suitable state space format including the Laplace transform of the space vector, a frequency-independent matrix, and the flight speed. The solution is then obtained by standard root-locus methods. Results are in good agreement with existing ones in a suitable range of the flutter reduced frequency. A discussion on spurious roots is also included.

Weiss, S. J.↗
NASA NTRS1978

Applied Routh approximation

The Routh approximation technique for reducing the complexity of system models was applied in the frequency domain to a 16th order, state variable model of the F100 engine and to a 43d order, transfer function model of a launch vehicle boost pump pressure regulator. The results motivate extending the frequency domain formulation of the Routh method to the time domain in order to handle the state variable formulation directly. The time domain formulation was derived and a characterization that specifies all possible Routh similarity transformations was given. The characterization was computed by solving two eigenvalue-eigenvector problems. The application of the time domain Routh technique to the state variable engine model is described, and some results are given. Additional computational problems are discussed, including an optimization procedure that can improve the approximation accuracy by taking advantage of the transformation characterization.

Merrill, W. C.↗
NASA NTRS1982

Geologic interpretation of texture in Seasat and SIR-A radar images

Geological information in radar images of heavily vegetated areas is contained mainly in the depiction of topography as image texture. This paper describes three techniques for the analysis of texture in radar images: the split-spectrum technique, Fourier transforms of subareas, and spatial frequency bandpass classification. These techniques were applied to a heavily vegetated area of Belize in Central America in order to evaluate their utility for geological mapping; Seasat and Shuttle Imaging Radar (SIR-A) images were considered.

Farr, T. G.↗
NASA NTRS1985

Unsteady Heat Transfer Due to Time-dependent Free Stream Velocity

The present work was undertaken in order to study the unsteady combined convection from a horizontal circular cylinder to a transverse flow. A coordinate perturbation method is used to transform the governing set of partial differential equations into a system of ordinary differential equations. The free stream time-dependent velocity was assumed to be sinusoidal and the boundary layer response due to both low as well as high frequencies of oscillation will be studied. Currently numerical solutions are being obtained for the distribution of the unsteady Nusselt number and the friction factor.

Gorla, R. S. R.↗
NASA NTRS1985

Errors in reduction methods

A mathematical basis is given for comparing the relative merits of various techniques used to reduce the order of large linear and nonlinear dynamics problems during their numerical integration. In such techniques as Guyan-Irons, path derivatives, selected eigenvectors, Ritz vectors, etc., the nth order initial value problem of /y(dot) = f(y) for t greater than 0, y(0) given/ is typically reduced to the mth order (m is much less than n) problem of /z(dot) = g(z) for t greater than 0, z(0) given/ by the transformation y = Pz where P changes from technique to technique. This paper gives an explicit approximate expression for the reduction error e-i in terms of P and the Jacobian of f. It is shown that: (a) reduction techniques are more accurate when the time rate of change of the response y is relatively small; (b) the change in response between two successive stations contributes to the errors at future stations after the change in response is transformed by a filtering matrix H, defined in terms of P; (c) the error committed at a station propagates to future stations by a mixing and scaling matrix G, defined in terms of P, Jacobian and of f, and time increment h. The paper discusses the conditions under which the reduction errors may be minimized and gives guidelines for selecting the reduction basis vector, i.e., the columns of P.

Utku, S.↗
NASA NTRS1988

Unsteady delta-wing flow computation using an implicit factored Euler scheme

The conservative unsteady Euler equations for the flow relative motion in the moving frame of reference are used to solve for the steady and unsteady flows around sharp-edged delta wings. The resulting equations are solved by using an implicit approximately-factored finite-volume scheme. Implicit second-order and explicit second- and fourth-order dissipations are added to the scheme. The boundary conditions are explicitly satisfied. The grid is generated by locally using a modified Joukowski transformation in cross-flow planes at the grid chord stations. The computational applications cover a steady flow around a delta wing whose results serve as the initial conditions for the unsteady flow around a pitching delta wing about a large angle of attack. The steady results are compared with the experimental data and the periodic solution is achieved within the third cycle of oscillation.

Kandil, Osama A.↗
NASA NTRS1988

An invariant asymptotic formula for solutions of second-order linear ODE's

An invariant-matrix technique for the approximate solution of second-order ordinary differential equations (ODEs) of form y-double-prime = phi(x)y is developed analytically and demonstrated. A set of linear transformations for the companion matrix differential system is proposed; the diagonalization procedure employed in the final stage of the asymptotic decomposition is explained; and a scalar formulation of solutions for the ODEs is obtained. Several typical ODEs are analyzed, and it is shown that the Liouville-Green or WKB approximation is a special case of the present formula, which provides an approximation which is valid for the entire interval (0, infinity).

Gingold, H.↗
NASA NTRS1990

Analysis and mitigation of numerical dissipation in inviscid and viscid computation of vortex-dominated flows

The conservative unsteady Euler equations for the flow relative motion in the moving frame of reference are used to solve for the steady and unsteady flows around sharp-edged delta wings. The resulting equations are solved by using an implicit approximately-factored finite volume scheme. Implicit second-order and explicit second- and fourth-order dissipations are added to the scheme. The boundary conditions are explicitly satisfied. The grid is generated by locally using a modified Joukowski transformation in cross flow planes at the grid chord stations. The computational applications cover a steady flow around a delta wing whose results serve as the initial conditions for the unsteady flow around a pitching delta wing about a large angle of attack. The steady results are compared with the experimental data and the periodic solution is achieved within the third cycle of oscillation.

Kandil, Osama A.↗
NASA NTRS1990

Computation of vortex-dominated flow for a delta wing undergoing pitching oscillation

The conservative, unsteady Euler equations for the flow relative to a moving frame of reference are used to solve for the three-dimensional steady and unsteady flows around a sharp-edged delta wing. The resulting equations are solved by using an implicit, approximately factored, finite-volume scheme. Implicit second-order and explicit second- and fourth-order dissipations are added to the scheme. The boundary conditions are explicitly satisfied. The grid is generated by locally using a modified Joukowski transformation in crossflow planes at the grid-chord stations. The computational applications cover a steady flow around a delta wing, whose results serve as the initial conditions for the unsteady flow around a pitching delta wing at a large mean angle of attack. The steady results are compared with the experimental data, and the unsteady results are compared with results of a flux-difference splitting scheme.

Kandil, Osama A.↗
NASA NTRS2014

On the Computation of High Order Rys Quadrature Weights and Nodes

Since its introduction in 1976, the Rys Quadrature method has proven a very attractive method for evaluating electron repulsion integrals for calculations using Gaussian type orbitals. Since then, there have been considerable refinements of the method, but at it's core, Gaussian weights and nodes are used to exactly evaluate using a numerical approach to the transform integral. One of the powers of the Rys Quadrature method is the relative ease in evaluating integrals involving functions of high angular momentum. In this work we report on the complete resolution of these numerical difficulties, and we have easily computed accurate quadrature weights and nodes up to order 101. All calculations were carried out using 128-bit precision.

Computation↗
NASA NTRS1982

Solution of the two-dimensional Euler equations with generalized coordinate transformation using flux vector splitting

An implicit finite difference code using flux vector splitting has been developed for solving the two-dimensional inviscid gas dynamics equations. The method is spatially second-order acurate, fully conservative, and uses body-conforming generalized coordinates for treating complex geometries. Numerical results have been obtained for transonic flow over a circular cylinder and airfoils. Steady results for a half cylinder (top and bottom symmetry-imposed) range from critical flow to a strong shock case with rotationally induced flow separation. Full cylinder solutions at freestream Mach number values of 0.5, however, show unsteady oscillation. A perturbation form of the method has also been developed and used to compute both fore and aft inviscid flow separation about a cylinder for a nonuniform incoming stream.

Buning, P. G.↗
DOE OSTI2021

Exploring the Spatial Control of Topotactic Phase Transitions Using Vertically Oriented Epitaxial Interfaces

Engineering oxygen vacancy formation and distribution is a powerful route for controlling the oxygen sublattice evolution that affects diverse functional behavior. The controlling of the oxygen vacancy formation process is particularly important for inducing topotactic phase transitions that occur by transformation of the oxygen sublattice. Here we demonstrate an epitaxial nanocomposite approach for exploring the spatial control of topotactic phase transition from a pristine perovskite phase to an oxygen vacancy-ordered brownmillerite (BM) phase in a model oxide La 0.7 Sr 0.3 MnO 3 (LSMO). Incorporating a minority phase NiO in LSMO films creates ultrahigh density of vertically aligned epitaxial interfaces that strongly influence the oxygen vacancy formation and distribution in LSMO. Combined structural characterizations reveal strong interactions between NiO and LSMO across the epitaxial interfaces leading to a topotactic phase transition in LSMO accompanied by significant morphology evolution in NiO. Using the NiO nominal ratio as a single control parameter, we obtain intermediate topotactic nanostructures with distinct distribution of the transformed LSMO-BM phase, which enables systematic tuning of magnetic and electrical transport properties. The use of self-assembled heterostructure interfaces by the epitaxial nanocomposite platform enables more versatile design of topotactic phase structures and correlated functionalities that are sensitive to oxygen vacancies.

36 MATERIALS SCIENCE↗
NASA NTRS2007

Decision-Tree Formulation With Order-1 Lateral Execution

A compact symbolic formulation enables mapping of an arbitrarily complex decision tree of a certain type into a highly computationally efficient multidimensional software object. The type of decision trees to which this formulation applies is that known in the art as the Boolean class of balanced decision trees. Parallel lateral slices of an object created by means of this formulation can be executed in constant time considerably less time than would otherwise be required. Decision trees of various forms are incorporated into almost all large software systems. A decision tree is a way of hierarchically solving a problem, proceeding through a set of true/false responses to a conclusion. By definition, a decision tree has a tree-like structure, wherein each internal node denotes a test on an attribute, each branch from an internal node represents an outcome of a test, and leaf nodes represent classes or class distributions that, in turn represent possible conclusions. The drawback of decision trees is that execution of them can be computationally expensive (and, hence, time-consuming) because each non-leaf node must be examined to determine whether to progress deeper into a tree structure or to examine an alternative. The present formulation was conceived as an efficient means of representing a decision tree and executing it in as little time as possible. The formulation involves the use of a set of symbolic algorithms to transform a decision tree into a multi-dimensional object, the rank of which equals the number of lateral non-leaf nodes. The tree can then be executed in constant time by means of an order-one table lookup. The sequence of operations performed by the algorithms is summarized as follows: 1. Determination of whether the tree under consideration can be encoded by means of this formulation. 2. Extraction of decision variables. 3. Symbolic optimization of the decision tree to minimize its form. 4. Expansion and transformation of all nested conjunctive-disjunctive paths to a flattened conjunctive form composed only of equality checks when possible. If each reduced conjunctive form contains only equality checks and all of these forms use the same variables, then the decision tree can be reduced to an order-one operation through a table lookup. The speedup to order one is accomplished by distributing each decision variable over a surface of a multidimensional object by mapping the equality constant to an index

James, Mark↗