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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1975

Starting vortex, separation bubbles and stall - A numerical study of laminar unsteady flow around an airfoil

The stalling characteristics of an airfoil in a laminar viscous incompressible fluid are investigated. The governing equations in terms of the vorticity and stream function are solved using an implicit finite-difference scheme and point successive relaxation procedure. The development of the impulsively started flow, the initial generation of circulation, and the behavior of the forces at large times are studied. Following the impulsive start, the lift is at first very large and then it rapidly drops. The subsequent growth of circulation and lift is associated with the starting vortex. After incipient separation, the lift increases owing to enlargement of the separation bubble and intensification of the flow rotation in it. The extension of this bubble beyond the trailing edge causes it to rupture and brings about the stalling characteristics of the airfoil. Subsequently, new bubbles are formed near the upper surface of the airfoil and are swept away. The behavior of the lift acting on the airfoil is explained in terms of the strength and sense of these bubbles.

Mehta, U. B.↗
NASA NTRS1996

A New Procedure for Simulating Unsteady Flows Through Turbomachinery Blade Passages

The development of two new unsteady wake-blade row aerodynamic interaction models and of a rotor-stator unsteady aerodynamic interaction model are outlined. The solutions of Adamczyk's average-passage flow model were used. The responses to the potential disturbances through a blade row were calculated using the MSUTC code. This code can run with and without the use of wall functions. The solver is an implicit finite volume method with flux Jacobians which are evaluated by the flux-vector splitting and the residual fluxes by the Roe's flux-difference splitting.

Chen, Jen Ping↗
NASA NTRS1983

A direct method for the solution of unsteady two-dimensional incompressible Navier-Stokes equations

The unsteady incompressible Navier-Stokes equations are formulated in terms of vorticity and stream function in generalized curvilinear orthogonal coordinates to facilitiate analysis of flow configurations with general geometries. The numerical method developed solves the conservative form of the transport equation using the alternating-direction implicit method, whereas the stream-function equation is solved by direct block Gaussian elimination. The method is applied to a model problem of flow over a back-step in a doubly infinite channel, using clustered conformal coordinates. One-dimensional stretching functions, dependent on the Reynolds number and the asymptotic behavior of the flow, are used to provide suitable grid distribution in the separation and reattachment regions, as well as in the inflow and outflow regions. The optimum grid distribution selected attempts to honor the multiple length scales of the separated-flow model problem. The asymptotic behavior of the finite-differenced transport equation near infinity is examined and the numerical method is carefully developed so as to lead to spatially second-order accurate wiggle-free solutions, i.e., with minimum dispersive error. Results have been obtained in the entire laminar range for the backstep channel and are in good agreement with the available experimental data for this flow problem.

Ghia, K. N.↗
DOE OSTI2023

A Level Set Model for Structured Mesh Representation of Fibrous Preforms used in Composites Manufacturing

Here, a model for implicit representation of fibrous and woven preforms used for composites manufacturing is described. The method is based on a level set function defined on a structured mesh to implicitly capture the complex fiber and weave geometries. Since most software packages used to model woven preforms are based on unstructured mesh, a numerical model for transforming a discretized surface to a structured mesh representation and vice-a-versa is presented. Specific emphasis is on scalable computation of a level set function for large and complex 3D woven structures from a triangulated surface of the smallest unit (yarn). The model is applied to capture a periodic 3D layered 5-harness satin (5HS) weave geometry on a structured mesh. Geometric transformations needed to efficiently compute the level set function for the 3D structure on a high resolution mesh are described. Effects of mesh resolution on the geometric features such as number of resolved fibers, effective fiber size, and the surface area to volume ratio of the iso-surface are analyzed. Using the distance property of the level set function, an approach to evaluate the structure function resulting from transient evolving topology representing densification due to matrix phase depositions is also presented. The approach captures transition of the geometric characteristic from fiber governed at early stages of densification to yarn governed at the terminal stage.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Formal optimization of hovering performance using free wake lifting surface theory

Free wake techniques for performance prediction and optimization of hovering rotor are discussed. The influence functions due to vortex ring, vortex cylinder, and source or vortex sheets are presented. The vortex core sizes of rotor wake vortices are calculated and their importance is discussed. Lifting body theory for finite thickness body is developed for pressure calculation, and hence performance prediction of hovering rotors. Numerical optimization technique based on free wake lifting line theory is presented and discussed. It is demonstrated that formal optimization can be used with the implicit and nonlinear objective or cost function such as the performance of hovering rotors as used in this report.

Chung, S. Y.↗
DOE OSTI2024

Open Circuit Potential of a Au Catalyst during Selective Oxidation of Glycerol

It has been of great interest to understand relationships between the potential of a metal catalyst and its thermochemical catalytic activity, especially in an aqueous phase environment. In the literature, there are correlations of open circuit potential with reaction rates or surface concentrations of reaction intermediates. In this study, we measured the open circuit potential (OCP) of a Au gauze during selective oxidation of glycerol to glyceric acid and hydrogen peroxide in a basic solution, as a function of hydroxide and alcoholate concentrations. It is found that applying a potential to the Au catalyst has no influence on the reaction rate. Although a rough correlation appears to exist between OCP and reaction rate, the data are better fit to an equation which assumes that the potential of the metal (i.e. the OCP) is in equilibrium with the electrochemical potential of the solution, which is defined by the thermodynamic activities of the oxidizing and reducing species. The equation: OCP = constant + Σ ox [(RT/FZ ox )ln[Ox]] - Σ red [(RT/FZ red )ln[Red]] implicitly assumes that the Au metal functions as a probing electrode. It is further found that this equation also applies to the Au-catalyzed H 2 O 2 oxidation/decomposition reaction in a basic medium, and possibly to formic acid dehydrogenation. Here, we postulate that the apparent correlation between OCP and reaction rate is due to the fact that the reaction rate is proportional to the concentrations of the reaction products and/or reactants that define the electrochemical potential of the solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

High-order low-pass implicit tangent filters for use in finite area calculations

High-order implicit tangent filters are developed. The implicit tangent filters possess a highly selective amplitude response function and they can be applied relatively close to a boundary. Comparisons are made between the implicit and the traditional or explicit filters. Numerical simulations are performed to test the response in a limited-area model. An algorithm to maximize computing efficiency is presented. All tests indicate the desirability and utility of the implicit tangent filter.

Raymond, William H.↗
DOE OSTI2016

Self-consistent field theory simulations of polymers on arbitrary domains

We introduce a framework for simulating the mesoscale self-assembly of block copolymers in arbitrary confined geometries subject to Neumann boundary conditions. We employ a hybrid finite difference/volume approach to discretize the mean-field equations on an irregular domain represented implicitly by a level-set function. The numerical treatment of the Neumann boundary conditions is sharp, i.e. it avoids an artificial smearing in the irregular domain boundary. This strategy enables the study of self-assembly in confined domains and enables the computation of physically meaningful quantities at the domain interface. In addition, we employ adaptive grids encoded with Quad-/Oc-trees in parallel to automatically refine the grid where the statistical fields vary rapidly as well as at the boundary of the confined domain. This approach results in a significant reduction in the number of degrees of freedom and makes the simulations in arbitrary domains using effective boundary conditions computationally efficient in terms of both speed and memory requirement. Finally, in the case of regular periodic domains, where pseudo-spectral approaches are superior to finite differences in terms of CPU time and accuracy, we use the adaptive strategy to store chain propagators, reducing the memory footprint without loss of accuracy in computed physical observables.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Machine Learning-Driven Solvent Screening for Biobased 2,3-Butanediol Extraction

Biobased 2,3-butanediol (2,3-BDO) is a valuable biomass-derived chemical due to its versatility in being transformed into a wide variety of products. However, the separation and purification of 2,3-BDO from fermentation broth remain a significant challenge owing to its high boiling point and hydrophilic nature. Herein, we developed a machine learning (ML)-based screening workflow that uses molecular calculations as training data and requires only a small number of experimental measurements for validation to identify alternative solvent candidates for the liquid–liquid extraction (LLE) of 2,3-BDO from aqueous solution. In particular, 130 density functional theory (DFT) calculations with the implicit solvation method not only built a correlation between the computational partition coefficient and the experimental distribution coefficient of 2,3-BDO but also parameterized an Extra-Trees ML model to screen the distribution coefficient for a wider range of 6717 organic solvents. The experimental measurements of only 24 solvents were needed to validate the computational results. A list of 50 prioritized solvents was proposed for 2,3-BDO LLE, and seven additional experimental measurements were conducted to further verify our selected solvents. The impact of the extraction temperature and solvent-to-feed ratio was also investigated for selected solvents in experiments. Furthermore, this work suggested alternative solvents for 2,3-BDO LLE and proposed a versatile workflow that requires fewer experiments and can be applied to a broader range of LLE studies.

Extraction↗
DOE OSTI2021

Directing the far-from-equilibrium assembly of nanoparticles in confined liquid crystals by hydrodynamic fields

The assembly of nematic colloids relies on long-range elastic interactions that can be manipulated through external stimuli. Confinement and the presence of a hydrodynamic field alter the defect structures and the energetic interactions between the particles. Here, the assembly landscape of nanoparticles embedded in a nematic liquid crystal confined in a nanochannel under a pressure-driven flow is determined. The dynamics of the liquid crystal tensor alignment field is determined through a Poisson-Bracket framework, namely the Stark–Lubensky equations, coupled with the zero-Reynolds momentum equations and the liquid crystal Landau-de Gennes free energy functional. A second order semi-implicit time integration and a three-dimensional Galerkin finite element method are used to resolve flow and nematic fields under several conditions. In general, the zero Reynolds flow displaces the defects around the particles in the upstream direction and renders the surface anchoring ineffective when the flow strength dominates over the nematic elasticity. More importantly, the potential of mean force for particle assembly is non-monotonic independent of surface anchoring. Our results show that the confinement length scale determines the repulsion/attraction transition between colloids, while the flow strength modifies the static defect structure surrounding the particles and determines the magnitude of the energetic barrier for successful assembly. In the attractive regime, the particles move at different rates through the nematic until one particle eventually catches up with the other. This process occurs against or along the direction of flow depending on the flow strength. Ultimately, these results provide a template for engineering and controlling the transport and assembly of nanoparticles under far-from equilibrium conditions in anisotropic media.

36 MATERIALS SCIENCE↗
NASA NTRS2004

Improved Ionospheric Electrodynamic Models and Application to Calculating Joule Heating Rates

Improved techniques have been developed for empirical modeling of the high-latitude electric potentials and magnetic field aligned currents (FAC) as a function of the solar wind parameters. The FAC model is constructed using scalar magnetic Euler potentials, and functions as a twin to the electric potential model. The improved models have more accurate field values as well as more accurate boundary locations. Non-linear saturation effects in the solar wind-magnetosphere coupling are also better reproduced. The models are constructed using a hybrid technique, which has spherical harmonic functions only within a small area at the pole. At lower latitudes the potentials are constructed from multiple Fourier series functions of longitude, at discrete latitudinal steps. It is shown that the two models can be used together in order to calculate the total Poynting flux and Joule heating in the ionosphere. An additional model of the ionospheric conductivity is not required in order to obtain the ionospheric currents and Joule heating, as the conductivity variations as a function of the solar inclination are implicitly contained within the FAC model's data. The models outputs are shown for various input conditions, as well as compared with satellite measurements. The calculations of the total Joule heating are compared with results obtained by the inversion of ground-based magnetometer measurements. Like their predecessors, these empirical models should continue to be a useful research and forecast tools.

Weimer, D. R.↗
DOE OSTI2024

Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons

Diffusion Monte Carlo (DMC) is an exact technique to project out the ground state (GS) of a Hamiltonian. Since the GS is always bosonic, in Fermionic systems, the projection needs to be carried out while imposing antisymmetric constraints, which is a nondeterministic polynomial hard problem. In practice, therefore, the application of DMC on electronic structure problems is made by employing the fixed-node (FN) approximation, consisting of performing DMC with the constraint of having a fixed, predefined nodal surface. How do we get the nodal surface? The typical approach, applied in systems having up to hundreds or even thousands of electrons, is to obtain the nodal surface from a preliminary mean-field approach (typically, a density functional theory calculation) used to obtain a single Slater determinant. This is known as single reference. In this paper, we propose a new approach, applicable to systems as large as the C 60 fullerene, which improves the nodes by going beyond the single reference. In practice, we employ an implicitly multireference ansatz (antisymmetrized geminal power wave function constraint with molecular orbitals), initialized on the preliminary mean-field approach, which is relaxed by optimizing a few parameters of the wave function determining the nodal surface by minimizing the FN-DMC energy. We highlight the improvements of the proposed approach over the standard single-reference method on several examples and, where feasible, the computational gain over the standard multireference ansatz, which makes the methods applicable to large systems. We also show that physical properties relying on relative energies, such as binding energies, are affordable and reliable within the proposed scheme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2022

Further Development of a Function Generator Technique

Further features and properties of functions generated by generalization of the process originally uncovered to describe the evolution of pressure in a rigid volume due to outgassing or desorption are explored. Properties presented include development of a general Maclaurin series associated with these functions, a limitation in using integration by parts to produce asymptotic expansions, and a general description of an implicit Adams-Moulton method for numerical quadrature of transformed functions. These developments are then applied to develop and explore functions that solve the Sievert integral and the modified Bessel function of the first kind, order zero. Features of the error function and the incomplete lower gamma function are also considered.

Michael S. Woronowicz↗
NASA NTRS2005

Efficient Credit Assignment through Evaluation Function Decomposition

Evolutionary methods are powerful tools in discovering solutions for difficult continuous tasks. When such a solution is encoded over multiple genes, a genetic algorithm faces the difficult credit assignment problem of evaluating how a single gene in a chromosome contributes to the full solution. Typically a single evaluation function is used for the entire chromosome, implicitly giving each gene in the chromosome the same evaluation. This method is inefficient because a gene will get credit for the contribution of all the other genes as well. Accurately measuring the fitness of individual genes in such a large search space requires many trials. This paper instead proposes turning this single complex search problem into a multi-agent search problem, where each agent has the simpler task of discovering a suitable gene. Gene-specific evaluation functions can then be created that have better theoretical properties than a single evaluation function over all genes. This method is tested in the difficult double-pole balancing problem, showing that agents using gene-specific evaluation functions can create a successful control policy in 20 percent fewer trials than the best existing genetic algorithms. The method is extended to more distributed problems, achieving 95 percent performance gains over tradition methods in the multi-rover domain.

Agogino, Adrian↗
DOE OSTI2022

Light-front wavefunctions of mesons by design

Abstract We develop a mechanism to build the light-front wavefunctions (LFWFs) of meson bound states on a small-sized basis function representation. Unlike in a standard Hamiltonian formalism, the Hamiltonian in this method is implicit, and the information of the system is carried directly by the functional form and adjustable parameters of the LFWFs. In this work, we model the LFWFs for four charmonium states, $$\eta _c$$ η c , $$J/\psi $$ J / ψ , $$\psi '$$ ψ ′ , and $$\psi (3770)$$ ψ ( 3770 ) as superpositions of orthonormal basis functions. We choose the basis functions as eigenfunctions of an effective Hamiltonian, which has a longitudinal confining potential in addition to the transverse confining potential from light-front holographic QCD. We determine the basis function parameters and superposition coefficients by employing both guidance from the nonrelativistic description of the meson states and the experimental measurements of the meson decay widths. With the obtained wavefunctions, we study the features of those meson states, including charge radii and parton distribution functions. We use the $$J/\psi $$ J / ψ LFWF to calculate the meson production in diffractive deep inelastic scattering and ultra-peripheral heavy-ion collisions, and the $$\eta _c$$ η c LFWF to calculate its diphoton transition form factor. Both results show good agreement with experiments. The obtained LFWFs have simple-functional forms and can be readily used to predict additional experimental observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Prediction of Redox Potentials for U, Np, Pu, and Am in Aqueous Solution

The redox properties of the actinides in aqueous solution are important for fuel production/reprocessing and understanding the environmental impact of nuclear waste. The redox potentials for U, Np, Pu, and Am in oxidation states from 0 up to VII (as appropriate) in aqueous solutions have been predicted at the density functional theory level with the B3LYP functional, Stuttgart small core pseudopotential basis sets for the actinides, and explicit (30H 2 O molecules)/implicit treatment of the aqueous solvent using the self-consistent reaction field COSMO and SMD approaches for the implicit solvation. The predictions of the structural parameters of clusters incorporating first and second solvation shells are consistent with the available experimental data., Our results are typically within 0.2 V of the available experimental data using two explicit solvation shells with an implicit solvent model. The use of the PW91 functional substantially improved the prediction of the Pu(VI/V) redox couple. The redox couples for An(VI/IV) and An(V/IV) which involve the addition of protons and removal of the actinyl oxygens led to slightly larger differences from experiment. Here, the An(IV/0) and An(III/0) couples were reliably predicted with our approach. Predictions of the unknown An(II/I) redox potentials were negative, consistent with expectations, and predictions for unknown An(VII/VI), An(III/II), and An(II/0) redox couples improve prior estimates.

Actinides↗
DOE OSTI2022

Numerical schemes for a multi-species BGK model with velocity-dependent collision frequency

Here, we consider a kinetic description of multi-species gas mixture modeled with Bhatnagar-Gross-Krook (BGK) collision operators, in which the collision frequency varies not only in time and space but also with the microscopic velocity. In this model, the Maxwellians typically used in standard BGK operators are replaced by a generalization of such target functions, which are defined by a variational procedure. In this paper we present a numerical method for simulating this model, which uses an Implicit-Explicit (IMEX) scheme to minimize a certain potential function, mimicking the Lagrange functional that appears in the theoretical derivation. We show that theoretical properties such as conservation of mass, total momentum and total energy as well as positivity of the distribution functions are preserved by the numerical method, and illustrate its usefulness and effectiveness with numerical examples.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

Discontinuous Galerkin and Related Methods for ODE

A defining feature of the discontinuous Galerkin (DG) method for ODE is that the piecewise polynomial solution can have a jump discontinuity at the beginning of each step. Starting from the standard integral formulation, the DG method is derived here in differential form. The key ingredient is a polynomial called the correction function, which helps ‘correct’ the discontinuous solution by approximating the jump and yields a continuous one. Under the right Radau quadrature, this continuous solution is identical to the solutions by the right Radau collocation and the continuous Galerkin (CG) methods. Next, the correction function facilitates the construction of the associated implicit Runge-Kutta schemes (IRK-DG). Different quadratures for DG result in different IRK-DG methods: left Radau quadrature in Radau IA, right Radau quadrature in Radau IIA or right Radau collocation, and Gauss quadrature in a method called DG-Gauss. The construction of IRK-DG clarifies the meaning and facilitates the proofs of various 𝐵(𝑝), 𝐶(𝜂), and 𝐷(𝜁) conditions for accuracy. The two consequences of these conditions are that all 𝑠-stage IRK-DG methods are accurate to order 2𝑠 − 1, and the IRK-DG methods of Radau type are unique. Numerical examples showing the behavior of the DG solutions are provided. In all, the correction function plays a key role and helps establish the relations among the DG, IRK-DG, collocation, and CG schemes.

numerical methods↗