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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Tetrahedral-Mesh Simulations of Shock-Turbulence Interaction

Despite decades of development of unstructured mesh methods, direct numerical simulations (DNS) of turbulent flows are still predominantly performed on structured or unstructured hexahedral meshes with high-order finite-difference methods, weighted essentially nonoscillatory (WENO) schemes, or hybrid schemes formed by their combinations. Tetrahedral meshes offer easy mesh generation and adaptation around complex geometries and the potential of an orientation-free grid that would benefit the isotropic nature of small-scale dissipation, as well as the solution accuracy of intermediate scales. To advance the state of the art of unstructured-mesh simulation capabilities for shock/turbulence interaction, DNS using pure tetrahedral meshes are carried out with the space-time conservation element, solution element (CESE) method in this research. By its design, the CESE method is constructed based on a non-dissipative scheme and is a genuinely multidimensional numerical framework that is free from the use of an approximate Riemann-solver. The numerical framework also provides the ability to add numerical dissipation (the nondissipative scheme acts as the reference state like that of the reversible state in thermodynamics) when needed (with justification from mathematics/physics). The above-mentioned features along with the CESE method's consistent shock-capturing approach and strong enforcement of flux conservation in spacetime offers a novel method to accurately simulate turbulent flows and their interaction with shocks using tetrahedral meshes. Two canonical problems, namely, isotropic turbulence interaction with a normal shock and a Mach 2.9 turbulent boundary layer flow over a 24deg compression corner are investigated in this study. Computational results show reasonably good agreement with experimental data and results from structured-mesh, high-order simulations available in the literature. Successful validation of these canonical problems demonstrated here paves the way for future high-fidelity supersonic flow simulations involving complex-geometries.

Venkatachari, Balaji Shankar↗
DOE OSTI2025

Predicting interface structure using the minima hopping method

Here, we adapt the minima hopping method (MHM) to the problem of interfacial structure prediction and apply it to study a canonical problem, the tilt grain boundaries in SrTiO 3 . Our method employs a hybrid approach by first exploring the potential energy surface (PES) of different grain boundary samplings with an empirical force field, among which the fifteen candidates with lower energies are then refined using ab initio density functional theory (DFT) calculations. During the exploratory stage, we bias the search using a local order parameter to primarily sample various reconstructions in the vicinity of the interface, while preserving the crystallinity of the bulk regions. We further enhance the search by incorporating initial structures with rigid body displacements to account for translational variations between bulk phases, enabling the MHM to effectively generate both stoichiometric and nonstoichiometric SrTiO 3 Σ⁢3(111)[110] and Σ⁢3(112)[110] grain boundaries. From an algorithmic standpoint, MHM outperforms earlier studies based on genetic algorithms (GA) by identifying more stable interfacial structures of several SrTiO 3 grain boundaries. The performance of the present implementation of the MHM approach is primarily limited by exploring an approximate description of the PES with a rather simple Buckingham potential. This limitation leads to variations in performance when compared to approaches utilizing more advanced surrogate PES models, such as direct DFT-PES sampling or GA with the embedded atom method (EAM). Despite the present limitations, the MHM approach is able to yield interfacial structures with comparable or lower interfacial energies in specific cases, such as Σ⁢3(111)[110] Γ=1, ±0.5 and Σ⁢3(112)[110] Γ= ±1, −2, underscoring the robustness of the MHM approach even with a simple approximation of the DFT PES. The MHM interfacial structure prediction method thus offers an efficient approach to understanding the grain boundaries and heterointerfaces at the atomic scale, providing an important prerequisite for effective materials design.

density functional theory↗
DOE OSTI2026

Dual Representations and H ∞ -Optimal Control of Partial Differential Equations

We consider H ∞ -optimal state-feedback control of the class of linear Partial Differential Equations (PDEs) which admit a Partial Integral Equation (PIE) representation. While linear matrix inequalities are commonly used for optimal control of Ordinary Differential Equations (ODEs), the absence of a universal state-space representation and suitable dual form prevents such methods from being applied to optimal control of PDEs. Specifically, for ODEs, the controller synthesis problem is defined in state-space, and duality is used to resolve the bilinearity of that synthesis problem. Recently, the PIE representation was proposed as a universal state-space representation for linear PDE systems. In this paper, we show that any PDE system represented by a PIE admits a dual PIE with identical stability and I/O properties. This result allows us to reformulate the stabilizing and optimal state-feedback control problems as convex optimization over the cone of positive Partial Integral (PI) operators. Operator inversion formulae then allow us to construct feedback gains for the original PDE system. The results are verified through application to several canonical problems in optimal control of PDEs and indicate the resulting bounds on H ∞ norm are not conservative.

42 ENGINEERING↗
DOE OSTI2026

Quantum Solver Using Singular Value Decomposition for Computational Fluid Dynamics

Numerical solutions for fluid flow problems are challenging and have been focus of Computational Fluid Dynamics (CFD) research for past several decades. The advent of quantum computing promises exponential speedup in comparison to existing classical methods and alleviate computational constraints posed by CFD problems. Although solutions for most problems of interest in fluid dynamics using quantum computing are distant, recent advances in algorithms, software and hardware provide a path towards realizing this goal. Quantum linear solver algorithms (QLSA) such as Harrow–Hassidim–Lloyd (HHL) and Variational Quantum Linear Solver (VQLS) have been successfully implemented to solve for canonical problems such as Hele-Shaw flow. However, these algorithms still suffer to scale and address problems with ill-conditioned Jacobians. In the current paper, we alleviate these restrictions with a new quantum solver based on Singular Value Decomposition (SVD) and simulate flow past a 2D cylinder. The fidelity of the SVD based quantum solver in predicting the flow past 2D cylinder is computed along with an assessment of errors. Classical and quantum solutions for the flow are compared for different resolutions. Finally, we discuss variation in the solutions based on number of shots used.

Gottiparthi, Kalyan [ORNL] (ORCID:0000000213540255↗
NASA NTRS1989

Radar transponder antenna pattern analysis for the space shuttle

In order to improve tracking capability, radar transponder antennas will soon be mounted on the Shuttle solid rocket boosters (SRB). These four antennas, each being identical cavity-backed helices operating at 5.765 GHz, will be mounted near the top of the SRB's, adjacent to the intertank portion of the external tank. The purpose is to calculate the roll-plane pattern (the plane perpendicular to the SRB axes and containing the antennas) in the presence of this complex electromagnetic environment. The large electrical size of this problem mandates an optical (asymptotic) approach. Development of a specific code for this application is beyond the scope of a summer fellowship; thus a general purpose code, the Numerical Electromagnetics Code - Basic Scattering Code, was chosen as the computational tool. This code is based on the modern Geometrical Theory of Diffraction, and allows computation of scattering of bodies composed of canonical problems such as plates and elliptic cylinders. Apertures mounted on a curved surface (the SRB) cannot be accomplished by the code, so an antenna model consisting of wires excited by a method of moments current input was devised that approximated the actual performance of the antennas. The improvised antenna model matched well with measurements taken at the MSFC range. The SRB's, the external tank, and the shuttle nose were modeled as circular cylinders, and the code was able to produce what is thought to be a reasonable roll-plane pattern.

Radcliff, Roger↗
DOE OSTI2024

Stochastic symplectic reduced-order modeling for model-form uncertainty quantification in molecular dynamics simulations in various statistical ensembles

Here, this work focuses on the representation of model-form uncertainties in molecular dynamics simulations in various statistical ensembles. In prior contributions, the modeling of such uncertainties was formalized and applied to quantify the impact of, and the error generated by, pair-potential selection in the microcanonical ensemble (NVE). In this work, we extend this formulation and present a linear-subspace reduced-order model for the canonical (NVT) and isobaric (NPT) ensembles. The symplectic reduced-order basis is randomized on the tangent space of the Stiefel manifold to provide topological relationships and capture model-form uncertainty. Using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), we assess the relevance of these stochastic reduced-order atomistic models on canonical problems involving a Lennard-Jones fluid and an argon crystal melt.

42 ENGINEERING↗
DOE OSTI2025

Addendum to SAND2023-09604 Xyce lumped-element transmission line model verification to support Empire-Cable cable SGEMP analyses

This report supplements the Verification of Empire-Cable SAND report by expanding on the use of Xyce to simulate the coupling to a transmission line cable model. While Empire-Cable solves its governing equations on a high-order, finite-element mesh with an an implicit-in-time formulation, Xyce must use a first order graph for the circuit and explicit-in-time approach to be compatible with non-linear electrical device models. Thus, given the different solution methodologies in Xyce as compared to Empire-Cable, the convergence rates are expected to be different but the overall quality of the solution should be the same. The original four canonical problems studied in the Empire-Cable verification report are replicated here running in Xyce using transmission line modeling parameters from the verification report. Overall, agreement between the codes is excellent with Xyce’s convergence rates being limited mostly to first order due to the circuit network approximation of a transmission line being a first order approximation.

42 ENGINEERING↗
DOE OSTI2026

Convex Optimization with Smart Grid Examples

In this talk, we give an overview of the field of convex optimization and work through four canonical problems that relate to electrical power systems and smart grids. The purpose of these examples is to demonstrate the breadth of applications of convex optimization in energy research and to show that toy versions of these problems can be solved in just a few lines of code, indicating the scale and complexity of problems that can be tackled with a more detailed treatment. We emphasize the cvxpy modeling language as a foundational technology that enables rapid development and prototyping of convex optimization problems, allowing researchers to focus on model development rather than get caught in the weeds of numerical and code implementation.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1974

TM surface wave diffraction by a truncated dielectric slab recessed in a perfectly conducting surface

The diffraction of a TM sub o surface wave by a terminated dielectric slab which is flush mounted in a perfectly conducting surface is studied. The incident surface wave gives rise to waves reflected and diffracted by the termination; these reflected and diffracted fields may be expressed in terms of the geometrical theory of diffraction by introducing surface wave reflection and diffraction coefficients which are associated with the termination. In this investigation, the surface wave reflection and diffraction coefficients have been deduced from a formally exact solution to this canonical problem. The solution is obtained by a combination of the generalized scattering matrix technique and function theoretic methods.

Pathak, P. H.↗
NASA NTRS1974

The radiation from slots in truncated dielectric-covered surfaces

A theoretical approach based on the geometrical theory of diffraction is used to study the electromagnetic radiation from a narrow slot in a dielectric-covered perfectly-conducting surface terminated at an edge. The total far-zone field is composed of a geometrical optics field and a diffracted field. The geometrical optics field is the direct radiation from the slot to the field point. The slot also generates surface waves which are incident at the termination of the dielectric cover, where singly-diffracted rays and reflected surface waves are excited. The diffraction and reflection coefficients are obtained from the canonical problem of the diffraction of a surface wave by a right-angle wedge where the dielectric-covered surface is approximated by an impedance surface. This approximation is satisfactory for a very thin cover; however, the radiation from its vertical and faces cannot be neglected in treating the thicker dielectric cover. This is taken into account by using a Kirchhoff-type approximation, which contributes a second term to the diffraction coefficient previously obtained. The contributions from the geometrical optics field, the singly-diffracted rays and all significant multiply-diffracted rays are summed to give the total radiation. Calculated and measured patterns are found to be in good agreement.

Hwang, Y. M.↗
NASA NTRS1974

The dyadic diffraction coefficient for a curved edge

A compact dyadic diffraction coefficient for electromagnetic waves obliquely incident on a curved edge formed by perfectly conducting curved or plane surfaces is obtained. This diffraction coefficent remains valid in the transition regions adjacent to shadow and reflection boundaries, where the diffraction coefficients of Keller's original theory fail. The method is on Keller's method of the canonical problem, which in this case is the perfectly conducting wedge illuminated by plane, cylindrical, conical, and spherical waves. When the proper ray fixed coordinate system is introduced, the dyadic diffraction coefficient for the wedge is found to be the sum of only two dyads, and it is shown that this is also true for the dyadic diffraction coefficients of higher order edges. One dyad contains the acoustic soft diffraction coefficient; the other dyad contains the acoustic hard diffraction coefficient. The expressions for the acoustic wedge diffraction coefficients contain Fresnel integrals, which ensure that the total field is continuous at shadow and reflection boundaries. The diffraction coefficients have the same form for the different types of edge illumination; only the arguments of the Fresnel integrals are different. Since diffraction is a local phenomenon, and locally the curved edge structure is wedge shaped, this result is readily extended to the curved edge.

Kouyoumjian, R. G.↗
NASA NTRS1974

A uniform geometrical theory of diffraction for an edge in a perfectly conducting surface

A compact dyadic diffraction coefficient for electromagnetic waves obliquely incident on a curved edge formed by perfectly conducting curved or plane surfaces is obtained. This diffraction coefficient remains valid in the transition regions adjacent to shadow and reflection boundaries, where the diffraction coefficients of Keller's original theory fail. Our method is based on Keller's method of the canonical problem, which in this case is the perfectly conducting wedge illuminated by plane, cylindrical, conical, and spherical waves. When the proper ray-fixed coordinate system is introduced, the dyadic diffraction coefficient for the wedge is found to be the sum of only two dyads, and it is shown that this is also true for the dyadic diffraction coefficients of higher order edges. One dyad contains the acoustic soft diffraction coefficient; the other dyad contains the acoustic hard diffraction coefficient. The expressions for the acoustic wedge diffraction coefficients contain Fresnel integrals, which ensure that the total field is continuous at shadow and reflection boundaries.

Kouyoumjian, R. G.↗
NASA NTRS1974

Computational procedures for mixed equations with shock waves

This paper discusses the procedures we have developed to treat a canonical problem involving a mixed nonlinear equation with boundary data that imply a discontinuous solution. This equation arises in various physical contexts and is basic to the description of the nonlinear acoustic behavior of a shock wave near a caustic. The numerical scheme developed is of second order, treats discontinuities as such by applying the appropriate jump conditions across them, and eliminates the numerical dissipation and dispersion associated with large gradients. Our results are compared with the results of a first-order scheme and with those of a second-order scheme we have developed. The algorithm used here can easily be generalized to more complicated problems, including transonic flows with imbedded shocks.

Yu, N. J.↗
NASA NTRS1979

Surface wave diffraction by a truncated dielectric slab recessed in a perfectly conducting surface

The diffraction of a TM sub 0 surface wave by a terminated dielectric slab which is flush mounted in a perfectly conducting surface is studied. The incident surface wave gives rise to waves reflected and diffracted by the termination; these reflected and diffracted fields may be expressed in terms of the geometrical theory of diffraction by introducing surface wave reflection and diffraction coefficients which are associated with the termination. In this investigation the surface wave reflection and diffraction coefficients have been deduced from a formally exact solution to this canonical problem. The solution is obtained via a combination of the generalized scattering matrix technique and the Wiener-Hopf procedure. Expressions for the reflection and diffraction coefficients contain integrals which can be evaluated numerically.

Pathak, P. H.↗
NASA NTRS1990

Scattering by an impedance sphere coated with a chiral layer

The scattering of a plane, linearly polarized electromagnetic wave by a sphere on whose surface an impedance boundary condition holds, and that is covered with a concentric layer of chiral material, is considered. Exact, explicit expressions are derived for the scattered field coefficients. The co-polarized and cross-polarized components of the far backscattered field are determined and discussed. The value of this canonical problem as a benchmark for computer codes is pointed out.

Uslenghi, Piergiorgio L. E.↗
NASA NTRS2005

Computation of Sound Propagation by Boundary Element Method

This report documents the development of a Boundary Element Method (BEM) code for the computation of sound propagation in uniform mean flows. The basic formulation and implementation follow the standard BEM methodology; the convective wave equation and the boundary conditions on the surfaces of the bodies in the flow are formulated into an integral equation and the method of collocation is used to discretize this equation into a matrix equation to be solved numerically. New features discussed here include the formulation of the additional terms due to the effects of the mean flow and the treatment of the numerical singularities in the implementation by the method of collocation. The effects of mean flows introduce terms in the integral equation that contain the gradients of the unknown, which is undesirable if the gradients are treated as additional unknowns, greatly increasing the sizes of the matrix equation, or if numerical differentiation is used to approximate the gradients, introducing numerical error in the computation. It is shown that these terms can be reformulated in terms of the unknown itself, making the integral equation very similar to the case without mean flows and simple for numerical implementation. To avoid asymptotic analysis in the treatment of numerical singularities in the method of collocation, as is conventionally done, we perform the surface integrations in the integral equation by using sub-triangles so that the field point never coincide with the evaluation points on the surfaces. This simplifies the formulation and greatly facilitates the implementation. To validate the method and the code, three canonic problems are studied. They are respectively the sound scattering by a sphere, the sound reflection by a plate in uniform mean flows and the sound propagation over a hump of irregular shape in uniform flows. The first two have analytical solutions and the third is solved by the method of Computational Aeroacoustics (CAA), all of which are used to compare the BEM solutions. The comparisons show very good agreements and validate the accuracy of the BEM approach implemented here.

Guo, Yueping↗