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All sources NASA NTRS DOE OSTI

DOE OSTI2025

Directional finite difference method for directly solving 3D gyrokinetic field equations with enhanced accuracy

The gyrokinetic (GK) field equation is a three-dimensional (3D) elliptic equation, but it is often simplified to a set of two-dimensional (2D) equations by assuming that the field does not vary along a specific direction. However, this simplification can introduce inevitable 0th-order numerical errors, as nonlinear mode coupling in toroidal geometry can produce undesirable harmonic modes that violate the assumption. In this work, we propose a novel directional finite difference method (FDM) with a local coordinate transformation to better resolve the target field of interest. The directional FDM can accurately solve 3D GK field equations without simplifications, which can overcome the limitations of conventional methods. The accuracy and efficiency of different FDMs are analyzed in great detail for a variety of geometries, from simple 2D Cartesian coordinates to realistic 3D curvilinear coordinates. The 0th-order numerical errors of simplified 2D GK equations were found to be more problematic for low-harmonic modes and low aspect ratio geometries such as spherical tokamaks. On the other hand, the directional 3D FDM can accurately resolve a much wider range of harmonic modes aligned to the direction of interest, including the low-harmonic modes. In conclusion, we demonstrate that the directional 3D FDM is a highly effective algorithm for solving the 3D GK field equations, achieving accuracy improvements of 10 to 100 times or more, particularly for low-harmonic modes in spherical tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1980

Grid and metric generation on the assembly of locally bi-quadratic coordinate transformations

The generation of metric coefficients of the coordinate transformation from a generally curved-sided domain boundary to the unit square (cube) is required for efficient solution algorithms in computational fluid mechanics. An algebraic procedure is presented for establishment of these data on the union of arbitrarily selected sub-domains of the global solution domain. A uniformly smooth progression of grid refinement is readily generated, including multiple specification of refined grids for a given macro-element domain discretization. The procedure is illustrated as generally applicable to non-simply connected domains in two and three dimensions.

Baker, A. J.↗

DOE OSTI2020

Axisymmetric hydrodynamics in numerical relativity using a multipatch method

In this paper, we describe a method of implementing the axisymmetric evolution of general-relativistic hydrodynamics and magnetohydrodynamics through modification of a multipatch grid scheme. In order to ease the computational requirements required to evolve the post-merger phase of systems involving binary compact massive objects in numerical relativity, it is often beneficial to take advantage of these system's tendency to rapidly settle into states that are nearly axisymmetric, allowing for 2D evolution of secular timescales. We implement this scheme in the spectral Einstein code and show the results of application of this method to four test systems including viscosity, magnetic fields, and neutrino radiation transport. Our results show that this method can be used to quickly allow already existing 3D infrastructure that makes use of local coordinate system transformations to be made to run in axisymmetric 2D with the flexible grid creation capabilities of multipatch methods. Our code tests include a simple model of a binary neutron star postmerger remnant, for which we confirm the formation of a massive torus which is a promising source of post-merger ejecta.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1982

Coordinate generation with precise controls over mesh properties

Powerful local controls have been developed for mesh generation with the class of multisurface coordinate transformations. The controls come from local piecewise linear interpolants, and the resulting coordinates have continuous first derivatives. At the boundaries, the mesh controls provide the capability of joining distinct coordinate systems together with continuous derivatives. Away from boundaries, a local region can be given a particular mesh form to model internal objects or to simplify a problem. Applications of the controls are illustrated with a sequence of two-dimensional examples. For simplicity, each is generated about a NACA0012 airfoil which is of unit length and with leading edge pointed in a negative x-direction.

Eiseman, P. R.↗

DOE OSTI2025

Fundamental Insights into Cathode Stability: Linking Compositional Tuning and Local Coordination in Complex Metal Oxides under Aqueous Transformations

Compositional tuning of complex metal oxides in Li-ion battery materials influences their performance as well as their end-of-life behavior, in particular, the tendency to release toxic metal cations in aqueous solution. We modeled ternary variants of a parent LiCoO 2 delafossite structure by varying the metal identity and relative amounts. This yielded ten model formulations of Li(A 4/6 B 1/6 C 1/6 )O 2 , where the material is enriched with the A metal and doped with B and C, with Ni, Mn, Co, Fe, Al, V, and Ti as constituent metals. To assess their stability in aqueous conditions, metal release energetics were calculated using a combination of Density Functional Theory calculations and thermodynamics. Metal release in ternary oxides is dictated by subtle variations in the coordination environment of the leaving group. To identify governing chemical features across diverse compositions with varying local coordination environments, we leverage random forest regression and descriptor importance analysis. A key result is that metal–oxygen orbital hybridization, quantified using a projected density-of-states-derived descriptor, H d/p , provides a physically grounded measure of interaction strength that governs metal release energetics. This refined perspective goes beyond conventional oxidation state considerations and offers more robust insights for materials science. Finally, we model defect surface-bound O 2 dimer formation as a proxy for reactive oxygen species (ROS) generation. The results show that Ni-rich compositions more readily stabilize spin-polarized O 2 dimers, corroborating experimental reports of an increased ROS-driven biological response. In conclusion, our results establish a compositional and electronic basis for metal release and surface oxygen reactivity that form a rationale for complex metal oxide design principles.

36 MATERIALS SCIENCE↗

NASA NTRS1980

A new coordinate transformation for turbulent boundary layer flows

The transformation permits a uniform mesh to be used in the computational coordinate which extends across the layer. This coordinate transformation uses the local value of the skin friction coefficient to scale the thickness of the wall layer region, and the local maximum value of turbulent viscosity to scale the boundary-layer thickness. Results are presented for two dimensional boundary layers in both positive and negative pressure gradients and comparisons are made with experimental data and conventional variable-grid results for low speed turbulent boundary-layers. The cases chosen illustrate the capability of this new transformation to capture the boundary layer growth over the full extent of laminar, transitional, and turbulent flow with no grid adjustment as well as its ability to consistently enlarge the wall layer region for accurate shear stress representation. Results of mesh refinement studies using the new coordinate transformation are presented.

Carter, J. E.↗

NASA NTRS1975

Calculation of unsteady transonic aerodynamics for oscillating wings with thickness

An analytical approach is presented to account for some of the nonlinear characteristics of the transonic flow equation for finite thickness wings undergoing harmonic oscillation at sonic flight speed in an inviscid, shock-free fluid. The thickness effect is accounted for in the analysis through use of the steady local Mach number distribution over the wing at its mean position by employing the local linearization concept and a coordinate transformation. Computed results are compared with that of the linearized theory and experiments. Based on the local linearization concept, an alternate formulation avoiding the limitations of the coordinate transformation method is presented.

Ruo, S. Y.↗

NASA NTRS1985

Vector diffraction analysis of reflector antennas with mesh surfaces

Reflector antennas with mesh surfaces are used extensively in many satellite and ground antenna systems. A strip-aperture modeling of commonly used mesh surfaces is presented which provides considerable versatility in characterizing the mesh cells. The mesh transmission coefficients are constructed using a Floquet-modal expansion in conjuction with two dominant aperture modes. To account for the mesh local coordinates, the Eulerian angle transformation is invoked to obtain the total induced current on the curved reflector surface. General formulas are presented to show how the solid surface induced current is modified due to the transmission through the mesh. The effects of a variety of mesh configurations on both the co-polar and cross-polar patterns of reflector antennas are studied by numerically evaluating the vector diffraction integral using the Jacobi-Bessel expansion. For some special cases, a comparison is made with the results of the commonly used wire-grid formulation. Many of the numerical data are tailored to the dimensions of a conceptually designed mesh deployable offset reflector of the land mobile satellite system (LMSS).

Rahmat-Samii, Y.↗

NASA NTRS2003

Fully Nonlinear Modeling and Analysis of Precision Membranes

High precision membranes are used in many current space applications. This paper presents a fully nonlinear membrane theory with forward and inverse analyses of high precision membrane structures. The fully nonlinear membrane theory is derived from Jaumann strains and stresses, exact coordinate transformations, the concept of local relative displacements, and orthogonal virtual rotations. In this theory, energy and Newtonian formulations are fully correlated, and every structural term can be interpreted in terms of vectors. Fully nonlinear ordinary differential equations (ODES) governing the large static deformations of known axisymmetric membranes under known axisymmetric loading (i.e., forward problems) are presented as first-order ODES, and a method for obtaining numerically exact solutions using the multiple shooting procedure is shown. A method for obtaining the undeformed geometry of any axisymmetric membrane with a known inflated geometry and a known internal pressure (i.e., inverse problems) is also derived. Numerical results from forward analysis are verified using results in the literature, and results from inverse analysis are verified using known exact solutions and solutions from the forward analysis. Results show that the membrane theory and the proposed numerical methods for solving nonlinear forward and inverse membrane problems are accurate.

Pai, P. Frank↗

NASA NTRS1973

Calculation of unsteady transonic aerodynamics for oscillating wings with thickness.

Ruo, S. Y.↗

NASA NTRS1978

Improved sonic-box computer program for calculating transonic aerodynamic loads on oscillating wings with thickness

A computer program was developed to account approximately for the effects of finite wing thickness in transonic potential flow over an oscillation wing of finite span. The program is based on the original sonic box computer program for planar wing which was extended to account for the effect of wing thickness. Computational efficiency and accuracy were improved and swept trailing edges were accounted for. Account for the nonuniform flow caused by finite thickness was made by application of the local linearization concept with appropriate coordinate transformation. A brief description of each computer routine and the applications of cubic spline and spline surface data fitting techniques used in the program are given, and the method of input was shown in detail. Sample calculations as well as a complete listing of the computer program listing are presented.

Ruo, S. Y.↗

NASA NTRS1991

A picosecond accuracy relativistic VLBI model via Fermi normal coordinates

Fermi normal coordinates are used to construct transformations relating solar system barycentric coordinates to local inertial geocentric coordinates. Relativistic corrections to terrestrial VLBI measurements are calculated, and this formalism is developed to include corrections needed for picosecond accuracy. A calculation of photon time delay which includes effects arising from the motion of gravitational sources is given.

Shahid-Saless, Bahman↗

NASA NTRS1992

Robust recognition of handwritten numerals based on dual cooperative network

An approach to robust recognition of handwritten numerals using two operating parallel networks is presented. The first network uses inputs in Cartesian coordinates, and the second network uses the same inputs transformed into polar coordinates. How the proposed approach realizes the robustness to local and global variations of input numerals by handling inputs both in Cartesian coordinates and in its transformed Polar coordinates is described. The required network structures and its learning scheme are discussed. Experimental results show that by tracking only a small number of distinctive features for each teaching numeral in each coordinate, the proposed system can provide robust recognition of handwritten numerals.

Lee, Sukhan↗

DOE OSTI2024

Utah FORGE: 2024 Discrete Fracture Network Model Data

The Utah FORGE 2024 Discrete Fracture Network (DFN) Model dataset provides a set of files representing discrete fracture network modeling for the FORGE site near Milford, Utah. The dataset includes four distinct DFN model file sets, each corresponding to different time frames and modeling approaches in 2024. These models characterize both natural and induced fractures in the geothermal reservoir, which consists of crystalline granitic and metamorphic rock approximately 8,000 feet below the ground surface. The dataset includes a reference DFN model from February 2024 that incorporates planar fractures and well trajectories, as well as upscaled permeability, porosity, compressibility, and storage values on specified grids. Additionally, there are models based on new microseismic (MEQ) data from May and July 2024, including fracture planes fitted to the latest MEQ catalog datasets, tensile fractures from hydraulic stimulation, and an alternative connected DFN for modeling purposes. Coordinate data is provided in both global and local frames, with detailed instructions on the transformations used to align with principal stress orientations. The dataset also includes notes and calculation files for estimating fracture sizes and differences between various fracture sets. There are subfolders for Global Coordinates and Local Coordinates. To move from the global to the local coordinate frame, fractures and wells were a) rotated 20 degrees counterclockwise looking down about the global point (335376.400482041, 4263189.99998761, 250.093546450195) to better align with the principal stresses; and b) translated by (-335408.68, -4263010.9, 1150). Upscaled permeability values using the _XYZ suffix show directions with respect to the global XYZ coordinate frame, while those using the _IJK suffix are aligned with local coordinate frame.

15 GEOTHERMAL ENERGY↗

DOE OSTI2022

Adaptive clipping‐and‐redistribution algorithms for bounded and conservative high‐order interpolations applied to discontinuous and reactive flows

Abstract A new adaptive clipping‐and‐redistribution method is presented which provides bounds‐preservation for multidimensional interpolation in the context of high‐order finite‐volume discretizations with adaptive mesh refinement (AMR). The underlying finite‐volume method (FVM) for the computational fluid dynamics applications is fourth‐order accurate for smooth solutions and utilizes AMR for computational efficiency in solving multiscale problems involving turbulence and combustion. High‐order interpolation between different AMR levels is required. However, this operation often leads to numerical issues because combustion species must have physical bounds preserved. The present study overcomes two major challenges in the development of the high‐order interpolation method. First, the method needs to be bound‐preserving near extrema or discontinuities to prevent the emergence of unphysical oscillations while maintaining fourth‐order accuracy in smooth flows. Second, the method needs to satisfy the conservation requirement in multiple dimensions, particularly in the context of curvilinear coordinate transformations. Additionally, the method is designed to be localized and computationally inexpensive. The new interpolation scheme is demonstrated by solving reacting flows, which are extremely sensitive to unphysical overshoots in conserved quantities. The test problems are shock‐induced ‐ combustion and a ‐air flame in a practical bluff‐body combustor. Results show the method prevents new extrema near discontinuities while maintaining high‐order accuracy in smooth regions. In particular, the method is extremely beneficial for combustion with stiff chemistry. With the proposed new method, even if flame fronts cross AMR interfaces or new grids are created in the vicinity of the flame, solution stability is retained.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Conformationally Adaptable Extractant Flexes Strong Lanthanide Reverse-Size Selectivity

Chemical selectivity is traditionally understood in the context of rigid molecular scaffolds with precisely defined local coordination and chemical environments that ultimately facilitate a given transformation of interest. By contrast, nature leverages dynamic structures and strong coupling to enable specific interactions with target species in otherwise complex media. Taking inspiration from nature, we demonstrate unconventional selectivity in the solvent extraction of light over heavy lanthanides using a conformationally flexible ligand called octadecyl acyclopa (ODA). This novel ligand forms pseudocyclic molecular complexes with lanthanide ions at organic/aqueous interfaces, revealed by vibrational sum frequency generation spectroscopy. These complexes are extracted into the organic phase, where femtosecond structural dynamics are probed by two-dimensional infrared spectroscopy and ab initio molecular dynamics simulations to mechanistically frame the macroscopic selectivity trends. We find larger-than-expected structural fluctuations and bond lengths for heavy Ln–ODA complexes that arise from an inability of ODA to contort around the smaller ions to satisfy all would-be bonding interactions, despite forming some individually strong bonds. This finding contrasts with the binding of ODA with lighter lanthanides where, despite individually weaker bonds, collective interactions manifest that minimize structural fluctuations and give rise to enhanced thermodynamic stability. Furthermore, these results point to a new paradigm where conformational dynamics and cumulative bonding interactions can be used to facilitate unconventional chemical transformations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1986

Relativistic effects in local inertial frames

The concept of a generalized Fermi frame is introduced with the aim of describing the relativistic effects due to a third, distant body (such as the sun) upon the motion of an earth satellite. This extends Fermi's construction of a local inertial frame to the case in which there are local gravitating masses. This is done in the slow-motion, weak-field approximation by splitting the metric into an external part and a local part; Fermi's construction of local inertial coordinates defined with respect to the external metric is then used to transform the complete metric. The results show that the main relativistic effects on an earth satellite are due to the nonlinear correction in the earth's own Schwarzschild field. There are much smaller relativistic corrections in the tidal field of the sun, and an earth-sun interaction term. The spatial axes of the local frame also undergo geodetic precession. Particular care must be taken with respect to the definition of the time coordinate in the generalized Fermi frame in order that the unit of time be consistent with readings of reasonable physical clocks on earth's surface. Also discussed more rigorously is the generalized Fermi frame for a system of two bodies revolving in circular orbits around a common barycenter.

Ashby, Neil↗

DOE OSTI2026

Complex-Concentrated Anion Doping Enables Ultra-Stable Lattice Oxygen and Structural Integrity in Lithium-Rich Layered Oxide Cathodes

Lithium- and manganese-rich layered oxides (LMR) stand out as next-generation lithium-ion cathode chemistries, which harness both transition-metal and lattice-oxygen redox processes to deliver exceptional capacity and energy density. However, their full potential is hindered by intrinsic oxygen instability and structural degradation, resulting in pronounced voltage fade and capacity decay. Here, we present a complex-concentrated anion-doping paradigm in which multiple anions, F, Br, and S, are incorporated into the oxygen sublattice to enhance oxygen-redox and structural stability. X-ray absorption spectroscopy and aberration-corrected scanning transmission electron microscopy confirm ultra-stable local oxygen coordination environments during long-term cycling, with detrimental phase transformations and oxygen-loss-induced cavitation dramatically inhibited. Notably, we show that the characteristic LiTM6 transition metal (TM) honeycomb ordering is preserved even after electrochemical cycling. Concurrently, this strategy yields an unprecedented volume change of only 0.63% upon charging to 4.8 V vs. Li+/Li, achieving the first zero-strain LMR cathode. The resulting LMR cathode delivers ultralow voltage fade (1 mV per cycle during the first 100 cycles and becomes negligible in subsequent cycles) and outstanding energy retention (93% after 200 cycles) in a pouch cell configuration. Our complex-concentrated anion-doping concept establishes a broadly applicable strategy for resolving chemo-mechanical failure mechanisms in ceramic intercalation electrodes for next-generation energy storage.

Li-ion batteries↗