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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

On a class of unsteady three-dimensional Navier Stokes solutions relevant to rotating disc flows: Threshold amplitudes and finite time singularities

A class of exact steady and unsteady solutions of the Navier Stokes equations in cylindrical polar coordinates is given. The flows correspond to the motion induced by an infinite disc rotating with constant angular velocity about the z-axis in a fluid occupying a semi-infinite region which, at large distances from the disc, has velocity field proportional to (x,-y,O) with respect to a Cartesian coordinate system. It is shown that when the rate of rotation is large, Karman's exact solution for a disc rotating in an otherwise motionless fluid is recovered. In the limit of zero rotation rate a particular form of Howarth's exact solution for three-dimensional stagnation point flow is obtained. The unsteady form of the partial differential system describing this class of flow may be generalized to time-periodic equilibrium flows. In addition the unsteady equations are shown to describe a strongly nonlinear instability of Karman's rotating disc flow. It is shown that sufficiently large perturbations lead to a finite time breakdown of that flow whilst smaller disturbances decay to zero. If the stagnation point flow at infinity is sufficiently strong, the steady basic states become linearly unstable. In fact there is then a continuous spectrum of unstable eigenvalues of the stability equations but, if the initial value problem is considered, it is found that, at large values of time, the continuous spectrum leads to a velocity field growing exponentially in time with an amplitude decaying algebraically in time.

Hall, Philip↗
NASA NTRS1987

Inviscid transonic wing design using inverse methods in curvilinear coordinates

An inverse wing design method has been developed around an existing transonic wing analysis code. The original analysis code, TAWFIVE, has as its core the numerical potential flow solver, FLO30, developed by Jameson and Caughey. Features of the analysis code include a finite-volume formulation; wing and fuselage fitted, curvilinear grid mesh; and a viscous boundary layer correction that also accounts for viscous wake thickness and curvature. The development of the inverse methods as an extension of previous methods existing for design in Cartesian coordinates is presented. Results are shown for inviscid wing design cases in super-critical flow regimes. The test cases selected also demonstrate the versatility of the design method in designing an entire wing or discontinuous sections of a wing.

Gally, Thomas A.↗
NASA NTRS1972

Hydrodynamic water impact

The hydrodynamic impact of a falling body upon a viscous incompressible fluid was investigated by numerically solving the equations of motion. Initially the mathematical model simulated the axisymmetric impact of a rigid right circular cylinder upon the initially quiescent free surface of a fluid. A compressible air layer exists between the falling cylinder and the liquid free surface. The mathematical model was developed by applying the Navier-Stokes equations to the incompressible air layer and the incompressible fluid. Assuming the flow to be one dimensional within the air layer, the average velocity, pressure and density distributions were calculated. The liquid free surface was allowed to deform as the air pressure acting on it increases. For the liquid the normalized equations were expressed in two-dimensional cylindrical coordinates. The governing equations for the air layer and the liquid were expressed in finite difference form and solved numerically. For the liquid a modified version of the Marker-and-Cell method was used. The mathematical model has been reexamined and a new approach has recently been initiated. Essentially this consists of examining the impact of an inclined plate onto a quiesent water surface with the equations now formulated in cartesian coordinates.

Kettleborough, C. F.↗
NASA NTRS1975

On Similarity Transformation and Geodetic Network Distortions Based on Doppler Satellite Observations

Models used in geodesy to transform two sets of coordinates are studied and distortions in geodetic networks are investigated. Commonly used transformation models are first reviewed and most of them are interpreted. Differences between various models are discussed. Pitfalls in partial solutions are then considered. It is shown that only as many chords and/or directional elements can be used in the computation as are needed to completely determine the size or shape of the polyhedron implied in the set of Cartesian coordinates. Each additional element causes the normal matrix to be singular provided that all correlations between the chords are used. A number of tables and maps indicating distortions in the NAD 27, Precise Traverse M-R '72, AUS, and SAD 69 geodetic datums are also included. The residuals of the coordinates are scanned for systematic patterns after transforming each geodetic system to the NWL9D Doppler system. Also, an attempt is made to show scale distortions in the NAD 27.

Leick, Alfred↗
NASA NTRS1994

Propagation of experimental uncertainties from the tunnel to the body coordinate system in 3-D LDV flow field studies

An analysis of experimental laser Doppler velocimetry (LDV) data uncertainties that propagate from measurements in the tunnel coordinate system to results in the model system are provided. Calculations of uncertainties as functions of the variables that comprise the final result requires assessment of the contribution each variable makes. Such an analysis enables and necessitates the experimentalists to identify and address the contributing error sources in the experimental measurement system. This provides an opportunity to improve the quality of data derived from experimental systems. This is especially important in experiments where small changes in test conditions are expected to produce small, detectable changes in results. In addition, the need for high-quality experimental data for CFD method validation demands a thorough assessment of experimental uncertainty. Transforming from one Cartesian coordinate system to another by three sequential rotations, equations were developed to transform the variables initially obtained in the original coordinates into variables in the final coordinate system. Based on the transformation equations, propagation equations for errors in the experimentally-derived flow quantities were derived for a model at angle of attack. Experimental uncertainties were then propagated from the tunnel coordinate system into the model system.

Neuhart, Dan H.↗
DOE OSTI2025

Dynamics of McMillan mappings II. axially symmetric map

Here, in this article, we investigate the transverse dynamics of a single particle in a model integrable accelerator lattice, based on a McMillan axially-symmetric electron lens. Although the McMillan e-lens has been considered as a device potentially capable of mitigating collective space charge forces, some of its fundamental properties have not been described yet. The main goal of our work is to close this gap and understand the limitations and potentials of this device. It is worth mentioning that the McMillan axially symmetric map provides the first-order approximations of dynamics for a general linear lattice plus an arbitrary thin lens with motion separable in polar coordinates. Therefore, advancements in its understanding should give us a better picture of more generic and not necessarily integrable round beams. In the first part of the article, we classify all possible regimes with stable trajectories and find the canonical action-angle variables. This provides an evaluation of the dynamical aperture, Poincaré rotation numbers as functions of amplitudes, and thus determines the spread in nonlinear tunes. Also, we provide a parameterization of invariant curves, allowing for the immediate determination of the map image forward and backward in time. The second part investigates the particle dynamics as a function of system parameters. We show that there are three fundamentally different configurations of the accelerator optics causing different regimes of nonlinear oscillations. Each regime is considered in great detail, including the limiting cases of large and small amplitudes. In addition, we analyze the dynamics in Cartesian coordinates and provide a description of observable variables and corresponding spectra.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1987

An approach to multivariable control of manipulators

The paper presents simple schemes for multivariable control of multiple-joint robot manipulators in joint and Cartesian coordinates. The joint control scheme consists of two independent multivariable feedforward and feedback controllers. The feedforward controller is the minimal inverse of the linearized model of robot dynamics and contains only proportional-double-derivative (PD2) terms - implying feedforward from the desired position, velocity and acceleration. This controller ensures that the manipulator joint angles track any reference trajectories. The feedback controller is of proportional-integral-derivative (PID) type and is designed to achieve pole placement. This controller reduces any initial tracking error to zero as desired and also ensures that robust steady-state tracking of step-plus-exponential trajectories is achieved by the joint angles. Simple and explicit expressions of computation of the feedforward and feedback gains are obtained based on the linearized model of robot dynamics. This leads to computationally efficient schemes for either on-line gain computation or off-line gain scheduling to account for variations in the linearized robot model due to changes in the operating point. The joint control scheme is extended to direct control of the end-effector motion in Cartesian space. Simulation results are given for illustration.

Seraji, H.↗
NASA NTRS2001

A Highly Accurate Technique for the Treatment of Flow Equations at the Polar Axis in Cylindrical Coordinates using Series Expansions

Numerical methods for solving the flow equations in cylindrical or spherical coordinates should be able to capture the behavior of the exact solution near the regions where the particular form of the governing equations is singular. In this work we focus on the treatment of these numerical singularities for finite-differences methods by reinterpreting the regularity conditions developed in the context of pseudo-spectral methods. A generally applicable numerical method for treating the singularities present at the polar axis, when nonaxisymmetric flows are solved in cylindrical, coordinates using highly accurate finite differences schemes (e.g., Pade schemes) on non-staggered grids, is presented. Governing equations for the flow at the polar axis are derived using series expansions near r=0. The only information needed to calculate the coefficients in these equations are the values of the flow variables and their radial derivatives at the previous iteration (or time) level. These derivatives, which are multi-valued at the polar axis, are calculated without dropping the accuracy of the numerical method using a mapping of the flow domain from (0,R)*(0,2pi) to (-R,R)*(0,pi), where R is the radius of the computational domain. This allows the radial derivatives to be evaluated using high-order differencing schemes (e.g., compact schemes) at points located on the polar axis. The proposed technique is illustrated by results from simulations of laminar-forced jets and turbulent compressible jets using large eddy simulation (LES) methods. In term of the general robustness of the numerical method and smoothness of the solution close to the polar axis, the present results compare very favorably to similar calculations in which the equations are solved in Cartesian coordinates at the polar axis, or in which the singularity is removed by employing a staggered mesh in the radial direction without a mesh point at r=0, following the method proposed recently by Mohseni and Colonius (1). Extension of the method described here for incompressible flows or for any other set of equations that are solved on a non-staggered mesh in cylindrical or spherical coordinates with finite-differences schemes of various level of accuracy is immediate.

Constantinescu, George S.↗
DOE OSTI2021

A high-order WENO-limited finite-volume algorithm for atmospheric flow using the ADER-differential transform time discretization

A high-order-accurate weighted essentially non-oscillatory (WENO) limited upwind finite-volume scheme is detailed for the compressible, nonhydrostatic, inviscid Euler equations using an arbitrary derivatives (ADER) time-stepping scheme based on differential transforms (DTs). A second-order-accurate alternating Strang dimensional splitting is compared against multidimensional simulation with 2D transport using solid body rotation of various data. The two were found to give nearly identical accuracy in orthogonal, Cartesian coordinates. Orders of convergence are demonstrated at up to ninth-order accuracy with 2D transport. 1D transport is used to confirm that error decreases monotonically with increasing order of accuracy with WENO limiting even for discontinuous data. Further, WENO limiting always decreased the error compared with simulation without limiting in the L 1 norm. A series of standard 2D compressible nonhydrostatic Euler equation test cases were validated against previous results from literature. Finally, it was demonstrated that increasing the order of accuracy led to better resolved features and increased power for kinetic energy at small wavelengths.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Diffusion Monte Carlo approaches for studying nuclear quantum effects in fluxional molecules

Abstract Diffusion quantum Monte Carlo (DMC) provides a powerful approach for obtaining the ground state energy and wave function of molecules, ions, and molecular clusters. The approach is uniquely well suited for studies of fluxional molecules, which undergo large amplitude vibrational motions even in their ground state. In contrast to the electronic structure problem, where the wave function must be antisymmetric with respect to exchange of any pair of electrons, the wave function for the ground vibrational state is nodeless. This greatly simplifies the application of DMC for vibrational problems. Because there is not a single potential function that can be used to describe the intramolecular and intermolecular interactions in all molecular systems, most methods that are used to describe nuclear quantum effects rely on a carefully chosen zero‐order description of the molecular vibrations. In contrast, DMC calculations can be performed in Cartesian coordinates, making the DMC algorithm easily transferable between different chemical systems. In this contribution, the theory that underlies DMC will be discussed along with important considerations for performing DMC calculations. Extensions for evaluating vibrationally excited states and molecular properties are also discussed. Insights that can be obtained from DMC calculations are illustrated in the context of the protonated water clusters. This article is categorized under: Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Theoretical and Physical Chemistry > Spectroscopy

Chemistry↗
DOE OSTI2020

SO(3)-invariance of informed-graph-based deep neural network for anisotropic elastoplastic materials

This work examines the frame-invariance (and the lack thereof) exhibited in simulated anisotropic elasto-plastic responses generated from supervised machine learning of classical multi-layer and informed-graph-based neural networks, and proposes different remedies to fix this drawback. The inherent hierarchical relations among physical quantities and state variables in an elasto-plasticity model are first represented as informed, directed graphs, where three variations of the graph are tested. While feed-forward neural networks are used to train path-independent constitutive relations (e.g., elasticity), recurrent neural networks are used to replicate responses that depends on the deformation history, i.e. or path dependent. In dealing with the objectivity deficiency, we use the spectral form to represent tensors and, subsequently, three metrics, the Euclidean distance between the Euler Angles, the distance from the identity matrix, and geodesic on the unit sphere in Lie algebra, can be employed to constitute objective functions for the supervised machine learning. In this, the aim is to minimize the measured distance between the true and the predicted 3D rotation entities. Following this, we conduct numerical experiments on how these metrics, which are theoretically equivalent, may lead to differences in the efficiency of the supervised machine learning as well as the accuracy and robustness of the resultant models. Neural network models trained with tensors represented in component form for a given Cartesian coordinate system are used as a benchmark. Our numerical tests show that, even given the same amount of information and data, the quality of the anisotropic elasto-plasticity model is highly sensitive to the way tensors are represented and measured. The results reveal that using a loss function based on geodesic on the unit sphere in Lie algebra together with an informed, directed graph yield significantly more accurate rotation prediction than the other tested approaches.

42 ENGINEERING↗
DOE OSTI2020

A quasi-static particle-in-cell algorithm based on an azimuthal Fourier decomposition for highly efficient simulations of plasma-based acceleration: QPAD

The three-dimensional (3D) quasi-static particle-in-cell (PIC) algorithm is a very efficient method for modeling short-pulse laser or relativistic charged particle beam–plasma interactions. In this algorithm, the plasma response, i.e., plasma wave wake, to a non-evolving laser or particle beam is calculated using a set of Maxwell’s equations based on the quasi-static approximate equations that exclude radiation. The plasma fields are then used to advance the laser or beam forward using a large time step. The algorithm is many orders of magnitude faster than a 3D fully explicit relativistic electromagnetic PIC algorithm. It has been shown to be capable to accurately model the evolution of lasers and particle beams in a variety of scenarios. Additionally, at the same time, an algorithm in which the fields, currents and Maxwell equations are decomposed into azimuthal harmonics has been shown to reduce the algorithmic complexity of a 3D explicit PIC algorithm to that of a 2D algorithm when the expansion is truncated while maintaining accuracy for problems with near azimuthal symmetry. This hybrid algorithm uses a PIC description in r–z and a gridless description in . We describe a novel method that combines the quasi-static and hybrid PIC methods. This algorithm expands the fields, charge and current density into azimuthal harmonics. A set of the quasi-static field equations is derived for each harmonic. The complex amplitudes of the fields are then solved using the finite difference method. The beam and plasma particles are advanced in Cartesian coordinates using the total fields. Details on how this algorithm was implemented using a similar workflow to an existing quasi-static code, QuickPIC, are presented. The new code is called QPAD for QuickPIC with Azimuthal Decomposition. Benchmarks and comparisons between a fully 3D explicit PIC code (OSIRIS), a full 3D quasi-static code (QuickPIC), and the new quasi-static PIC code with azimuthal decomposition (QPAD) are also presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Nanopolysaccharide Builder: A User-Friendly Tool for Atomistic Models of Polysaccharide-Based Nanostructures

Here, we introduce Nanopolysaccharide Builder (NPB), a user-friendly software tool designed to construct polysaccharide nanostructures─mainly those based on cellulose, chitin, and chitosan─using experimental data or user-defined parameters. NPB enables the generation of cellulose and chitin allomorphs with customizable biochemical topologies and also facilitates the construction of large bundles that replicate nanostructures found in biological support systems, including plant cell walls and arthropod cuticles. The software outputs atomic Cartesian coordinates in Protein Data Bank (PDB) format and also provides atom connectivity files in PSF and PARM formats, ensuring seamless integration with major molecular dynamics (MD) engines such as NAMD, CHARMM, GROMACS, AMBER, OpenMM, and LAMMPS. Built on an interactive visualization framework, NPB features a graphical user interface (GUI) and supports both macOS and Linux operating systems. By enabling detailed atomic-scale studies of polysaccharide evolution in extracellular matrices and cell walls of algae, bacteria, fungi, and plants, NPB is poised to advance AI-guided research in sustainable chemical development and biomass utilization.

Wan, Zhangmin [Univ. of British Columbia, Vancouve↗
DOE OSTI2024

E(n)-Equivariant cartesian tensor message passing interatomic potential

Machine learning potential (MLP) has been a popular topic in recent years for its capability to replace expensive first-principles calculations in some large systems. Meanwhile, message passing networks have gained significant attention due to their remarkable accuracy, and a wave of message passing networks based on Cartesian coordinates has emerged. However, the information of the node in these models is usually limited to scalars, and vectors. In this work, we propose High-order Tensor message Passing interatomic Potential (HotPP), an E(n) equivariant message passing neural network that extends the node embedding and message to an arbitrary order tensor. By performing some basic equivariant operations, high order tensors can be coupled very simply and thus the model can make direct predictions of high-order tensors such as dipole moments and polarizabilities without any modifications. The tests in several datasets show that HotPP not only achieves high accuracy in predicting target properties, but also successfully performs tasks such as calculating phonon spectra, infrared spectra, and Raman spectra, demonstrating its potential as a tool for future research.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

DIPS-Plus: The enhanced database of interacting protein structures for interface prediction

Abstract In this work, we expand on a dataset recently introduced for protein interface prediction (PIP), the Database of Interacting Protein Structures (DIPS), to present DIPS-Plus, an enhanced, feature-rich dataset of 42,112 complexes for machine learning of protein interfaces. While the original DIPS dataset contains only the Cartesian coordinates for atoms contained in the protein complex along with their types, DIPS-Plus contains multiple residue-level features including surface proximities, half-sphere amino acid compositions, and new profile hidden Markov model (HMM)-based sequence features for each amino acid, providing researchers a curated feature bank for training protein interface prediction methods. We demonstrate through rigorous benchmarks that training an existing state-of-the-art (SOTA) model for PIP on DIPS-Plus yields new SOTA results, surpassing the performance of some of the latest models trained on residue-level and atom-level encodings of protein complexes to date.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Anisotropic E × B shearing rate in a magnetic island

We derive the E × B shearing rate associated with vortex flow inside a macroscopic magnetic island (MI) in axisymmetric toroidal geometry. Due to the elongation of the MI and incompressibility of the E × B flow, the shearing rate near X-points is much lower than that near the mid-plane (x-axis of the local Cartesian coordinate) of the MI on the same flux surface. Furthermore, the rate formally vanishes at the X-points where the local poloidal magnetic field associated with the MI stagnates. Here, this calculation of E × B shearing profile and, in particular, minimal E × B shear near the X-points is consistent with the recent experimental finding that turbulence tends to spread into an MI through regions around the X-points and can contribute to more thorough quantitative interpretation of the results from experiments and simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Accurate prediction of global-density-dependent range-separation parameters based on machine learning

In this work, we develop an accurate and efficient XGBoost machine learning model for predicting the global-density-dependent range-separation parameter, ωGDD, for long-range corrected functional (LRC)-ωPBE. This ωGDDML model has been built using a wide range of systems (11 466 complexes, ten different elements, and up to 139 heavy atoms) with fingerprints for the local atomic environment and histograms of distances for the long-range atomic correlation for mapping the quantum mechanical range-separation values. The promising performance on the testing set with 7046 complexes shows a mean absolute error of 0.001 117 a0−1 and only five systems (0.07%) with an absolute error larger than 0.01 a0−1, which indicates the good transferability of our ωGDDML model. In addition, the only required input to obtain ωGDDML is the Cartesian coordinates without electronic structure calculations, thereby enabling rapid predictions. LRC-ωPBE(ωGDDML) is used to predict polarizabilities for a series of oligomers, where polarizabilities are sensitive to the asymptotic density decay and are crucial in a variety of applications, including the calculations of dispersion corrections and refractive index, and surpasses the performance of all other popular density functionals except for the non-tuned LRC-ωPBE. Finally, LRC-ωPBE (ωGDDML) combined with (extended) symmetry-adapted perturbation theory is used in calculating noncovalent interactions to further show that the traditional ab initio system-specific tuning procedure can be bypassed. The present study not only provides an accurate and efficient way to determine the range-separation parameter for LRC-ωPBE but also shows the synergistic benefits of fusing the power of physically inspired density functional LRC-ωPBE and the data-driven ωGDDML model.

Chemistry↗
DOE OSTI2026

SHarmonic: A fast and accurate implementation of spherical harmonics for electronic-structure calculations

The authors present SHarmonic, a new implementation of the spherical harmonics targeted for electronic-structure calculations. Their approach is to use explicit formulas for the harmonics written in terms of normalized Cartesian coordinates. This approach results in a code that is as precise as other implementations while being at least one order of magnitude more computationally efficient. The library can run on graphics processing units as well, achieving an additional order of magnitude in execution speed. This new implementation is simple to use and is provided under an open-source license; it can be readily used by other codes to avoid the error-prone and cumbersome implementation of the spherical harmonics.

Mathematics and Computing↗