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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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NASA NTRS1991

Numerical simulation of icing, deicing, and shedding

An algorithm has been developed to numerically model the concurrent phenomena of two-dimensional transient heat transfer, ice accretion, ice shedding and ice trajectory which arise from the use of electrothermal pad. The Alternating Direction Implicit method is used to simultaneously solve the heat transfer and accretion equations occurring in the multilayered body covered with ice. In order to model the phase change between ice and water, a technique was used which assumes a phase for each node. This allows the equations to be linearized such that a direct solution is possible. This technique requires an iterative procedure to find the correct phase at each node. The computer program developed to find this solution has been integrated with the NASA-Lewis flow/trajectory code LEWICE.

Wright, W. B.↗

NASA NTRS2014

Physics Based Model for Cryogenic Chilldown and Loading. Part I: Algorithm

We report the progress in the development of the physics based model for cryogenic chilldown and loading. The chilldown and loading is model as fully separated non-equilibrium two-phase flow of cryogenic fluid thermally coupled to the pipe walls. The solution follow closely nearly-implicit and semi-implicit algorithms developed for autonomous control of thermal-hydraulic systems developed by Idaho National Laboratory. A special attention is paid to the treatment of instabilities. The model is applied to the analysis of chilldown in rapid loading system developed at NASA-Kennedy Space Center. The nontrivial characteristic feature of the analyzed chilldown regime is its active control by dump valves. The numerical predictions are in reasonable agreement with the experimental time traces. The obtained results pave the way to the development of autonomous loading operation on the ground and space.

heat transfer↗

NASA NTRS1986

Implicit, vectorizable schemes for the flux-difference split, three-dimensional Navier-Stokes equations

Two hybrid upwind models are defined for solving the Euler equations. The algorithms both employ approximate factorization (AF) in crossplane and symmetric block Gauss-Seidel relaxation in the third direction. One approach adds an additional factorization step to lower the number of required grid point operations for inversion of the block tridiagonal matrices; however, the move permits only one third of the operations to be vectorized. Finite difference solutions are calculated on a C-H-type grid, in this case enveloping a slender, sharp-edged delta wing. Sample data are provided for the calculated vortex flow for Re of 10,000, at a 20.5 deg angle of attack, represented in a crossflow velocity vector plot and in a spanwise pressure coefficient distribution. The AF scheme, without additional factorization, when used with a grid covering 51 x 51 x 72 points provides a convergent solution with no time step lasting longer than 0.00001 sec.

Liu, C. H.↗

DOE OSTI2024

Zero Trust Cybersecurity: Concepts and Models for Application

Zero Trust is a cybersecurity paradigm centered on the idea that a network breach is inevitable and so no user or asset should be implicitly trusted. Entities on the network are continuously monitored and access-granting decisions are based on dynamic risk assessment using multiple inputs. To limit the damage from an attack, privileges and lateral access are constrained by default. This report provides an overview of current models and constructs employed in building out these concepts into a zero trust architecture.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2023

Chemical Thermodynamics and the Mathematical Integration of Reaction Kinetics

Key advances in the development of numerical methods for non-reacting compressible flows have been enabled by translating physical requirements into concrete numerical guidelines, such as the satisfaction of entropy inequalities for shock-capturing techniques [Lax, Contributions to Nonlinear Functional Analysis (1971) 603-634]. In the present work, we present nonlinear numerical analysis tools that draw from Chemical Thermodynamics , the branch of Nonequilibrium Thermodynamics that deals with chemical reactions. Through Gibbs formalism, chemical thermodynamics provides a well-known theoretical expression for the chemical equilibrium constant of a reaction in terms of reduced chemical potentials. A less-known, yet extremely valuable result, due to [Krambeck, Arch. Ration. Mech. Anal. , 38 (1970) 317], states that when this expression is implemented, mass-action kinetic models are consistent with the dynamical prescriptions of the 2nd law of thermodynamics. For fixed-temperature ordinary differential equations modeling constant-volume reacting gas mixtures, this leads to a decreasing Helmholtz free energy. If the temperature is allowed to vary in accordance with conservation of energy (1st law), this leads to the statement of increasing entropy. These nonlinear prescriptions can, and should be, used to further develop temporal integration techniques for reaction kinetics. We demonstrate that Krambeck's result holds even when the equilibrium constants are approximated from data. We prove this result by constructing the implicit free energy and the implicit entropy inherent to a given approximation. This is first done for a 5-species, 17-reaction model problem for air. With this structure established, elements of discrete entropy-stability theory [Tadmor, Acta Numer. , 12 (2003) 451] are leveraged to examine the consistency of time-integration schemes with these prescriptions. Using chemical potentials, one can compute the respective contributions of the kinetics model and of the temporal scheme to free energy/entropy variations. We introduce a nonlinear-stable version of the Discontinuous-Galerkin (DG) scheme in time which shows robustness improvements over the standard linearly-stable version. Most notably, the maximum timestep that can be resolved with the nonlinearly-stable variant tends to grow with polynomial order, in contrast to the linearly-stable variant. We generalize our constructions to arbitrary systems of reversible chemical reactions, ultimately showing that the compressible reacting Euler system admits the opposite of the implicitly constructed thermodynamic entropy as a mathematical entropy . This lays important theoretical foundations towards robust scheme development [Harten, J. Comput. Phys. 49 (1983) 151-164].

STMD↗

DOE OSTI2025

Data and Code for Understanding Generative AI Content with Embedding Models

This repository contains code for the experiments in the paper "Understanding Generative AI Content with Embedding Models". Constructing high-quality features is critical to any quantitative data analysis. While feature engineering was historically addressed by carefully hand-crafting data representations based on domain expertise, deep neural networks (DNNs) now offer a radically different approach. DNNs implicitly engineer features by transforming their input data into hidden feature vectors called embeddings. For embedding vectors produced by foundation models -- which are trained to be useful across many contexts -- we demonstrate that simple and well-studied dimensionality-reduction techniques such as Principal Component Analysis uncover inherent heterogeneity in input data concordant with human-understandable explanations. Of the many applications for this framework, we find empirical evidence that there is intrinsic separability between real samples and those generated by artificial intelligence (AI).

Vargas, Max [Pacific Northwest National Laboratory↗

DOE OSTI2023

On a fully-implicit VMS-stabilized FE formulation for low Mach number compressible resistive MHD with application to MCF

This study presents the development and evaluation of a fully-implicit variational multiscale (VMS) stabilized unstructured finite element (FE) formulation for compressible magnetohydrodynamics (MHD) model, at low Mach number regime. The model describes the dynamics of a compressible conducting fluid in the low Mach number limit in the presence of electromagnetic fields and can be used to study aspects of astrophysical phenomena, important science and technology applications, and basic plasma physics phenomena. The specific applications that motivate this study are macroscopic simulations of the longer time-scale stability and disruptions of magnetic confinement fusion (MCF) devices, specifically the ITER tokamak. The discussion considers the development of the VMS FE representation, the structure of the stabilizing terms that deal with significant convective flows, the stabilization of the nearly incompressible response of the fluid flow, and the stabilization of the constraint that enforces the solenoidal involution on the magnetic field. The nonlinear discretized system is solved with scalable preconditioned Newton–Krylov iterative methods, which employs a multiphysics block preconditioning method based on approximate block factorizations and Schur complements. The study presents an evaluation of the VMS method on a 2D cartesian tearing mode instability, and illustrates the scalability of the solvers on MCF relevant problems. A set of results are also presented for longer time-scale stability and disruptions for the ITER tokamak. These include a vertical displacement event (VDE), and a (1,1) internal kink mode. Here, the formulation is demonstrated to be scalable and also reasonably robust with respect to the Lundquist number scaling.

42 ENGINEERING↗

DOE OSTI2023

Two-dimensional simulations of internal gravity waves in a $\mathrm{5M_⊙}$ zero-age-main-sequence model

Main-sequence intermediate-mass stars present a radiative envelope that supports internal gravity waves (IGWs). Excited at the boundary with the convective core, IGWs propagate towards the stellar surface and are suspected to impact physical processes such as rotation and chemical mixing. Using the fully compressible time-implicit code MUSIC, we study IGWs in two-dimensional simulations of a zero-age-main-sequence 5 solar mass star model up to 91 percent of the stellar radius with different luminosity and radiative diffusivity enhancements. Our results show that low-frequency waves excited by core convection are strongly impacted by radiative effects as they propagate. This impact depends on the radial profile of radiative diffusivity which increases by almost 5 orders of magnitude between the centre of the star and the top of the simulation domain. In the upper layers of the simulation domain, we observe an increase of the temperature. Our study suggests that this is due to heat added in these layers by IGWs damped by radiative diffusion. We show that non-linear effects linked to large amplitude IGWs may be relevant just above the convective core. Both these effects are intensified by the artificial enhancement of the luminosity and radiative diffusivity, with enhancement factors up to 10 4 times the realistic values. Our results also highlight that direct comparison between numerical simulations with enhanced luminosity and observations must be made with caution. Finally, our work suggests that thermal effects linked to the damping of IGWs could have a non-negligible impact on stellar structure.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

A physics-constrained neural ordinary differential equations approach for robust learning of stiff chemical kinetics

The high computational cost associated with solving for detailed chemistry poses a significant challenge for predictive computational fluid dynamics (CFD) simulations of turbulent reacting flows. While deep learning techniques have been explored to develop faster surrogate models, they often fail to integrate reliably with CFD solvers. This instability arises because traditional deep learning approaches optimize for training error without ensuring compatibility with ordinary differential equation (ODE) solvers, resulting in accumulation of errors over time. Recently, neuralODE (NODE) based approaches have been shown to be a promising technique to emulate and accelerate detailed chemistry computations. Here, in the present work, we extend this NODE framework for stiff chemical kinetics by incorporating mass conservation constraints directly into the loss function during training. This ensures that the total mass as well as the individual elemental species masses are conserved in an a-posteriori manner. Proof-of-concept studies are performed with the novel physics-constrained NODE (PC-NODE) approach for homogeneous autoignition of hydrogen-air mixture over a range of composition and thermodynamic conditions. It is demonstrated that the PC-NODE framework not only improves the physical consistency of the resulting data-driven model with respect to mass conservation criteria, but also improves training efficiency. PC-NODE is shown to achieve 2–100× speedup relative to the hydrogen-air detailed chemical mechanism depending on the type of the ODE solver (implicit or explicit) used during autoregressive inference tests. Lastly, a-posteriori studies are performed wherein the trained PC-NODE model is coupled with a CFD solver. It is shown that higher accuracy is achieved with PC-NODE relative to the purely data-driven NODE approach. Moreover, PC-NODE also exhibits robustness and generalizability to unseen initial conditions from within (interpolative capability) as well as outside (extrapolative capability) the training regime.

computational combustion↗

NASA NTRS1988

Element-by-element and implicit-explicit finite element formulations for computational fluid dynamics

Preconditioner algorithms to reduce the computational effort in FEM analyses of large-scale fluid-dynamics problems are presented. A general model problem is constructed on the basis of the convection-diffusion equation and the two-dimensional vorticity/stream-function formulation of the Navier-Stokes equations; this problem is then analyzed using element-by-element, implicit-explicit, and adaptive implicit-explicit approximation schemes. Numerical results for the two-dimensional advection and rigid-body rotation of a cosine hill, flow past a circular cylinder, and driven cavity flow are presented in extensive graphs and shown to be in good agreement with those obtained using implicit methods.

Tezduyar, T. E.↗

NASA NTRS1992

Navier-Stokes turbine heat transfer predictions using two-equation turbulence

Navier-Stokes calculations were carried out in order to predict the heat transfer rates on turbine blades. The calculations were performed using TRAF2D which is a two-dimensional, explicit, finite volume mass-averaged Navier-Stokes solver. Turbulence was modeled using q-omega and k-epsilon two-equation models and the Baldwin-Lomax algebraic model. The model equations along with the flow equations were solved explicitly on a non-periodic C grid. Implicit residual smoothing (IRS) or a combination of multigrid technique and IRS was applied to enhance convergence rates. Calculations were performed to predict the Stanton number distributions on the first stage vane and blade row as well as the second stage vane row of the Rocketdyne Space Shuttle Main Engine (SSME) high pressure fuel turbine. The comparison with the experimental results, although generally favorable, serves to highlight the weaknesses of the turbulence models and the possible areas of improving these models for use in turbomachinery heat transfer calculations.

Ameri, Ali A.↗

NASA NTRS1998

Development of Numerical Extended Hydrodynamics for Transition-Regime Non-Equilibrium Flows Encountered in Semiconductor Manufacturing Processes

Six months of funding was received for the proposed three year research program (funding for the period from March 1, 1997 to August 31, 1997). Although the official starting date for the project was March 1, 1997, no funding for the project was received until July 1997. In the funded research period, considerable progress was made on Phase I of the proposed research program. The initial research efforts concentrated on applying the 10-, 20-, and 35-moment Gaussian-based closures to a series of standard two-dimensional non-reacting single species test flow problems, such as the flat plate, couette, channel, and rearward facing step flows, and to some other two-dimensional flows having geometries similar to those encountered in chemical-vapor deposition (CVD) reactors. Eigensystem analyses for these systems for the case of two spatial dimensions was carried out and efficient formulations of approximate Riemann solvers have been formulated using these eigenstructures. Formulations to include rotational non-equilibrium effects into the moment closure models for the treatment of polyatomic gases were explored, as the original formulations of the closure models were developed strictly for gases composed of monatomic molecules. The development of a software library and computer code for solving relaxing hyperbolic systems in two spatial dimensions of the type arising from the closure models was also initiated. The software makes use of high-resolution upwind finite-volumes schemes, multi-stage point implicit time stepping, and automatic adaptive mesh refinement (AMR) to solve the governing conservation equations for the moment closures. The initial phase of the code development was completed and a numerical investigation of the solutions of the 10-moment closure model for the simple two-dimensional test cases mentioned above was initiated. Predictions of the 10-moment model were compared to available theoretical solutions and the results of direct-simulation Monte Carlo (DSMC) calculations. The first results of this study were presented at a meeting last year.

Groth, Clinton P. T.↗

NASA NTRSDate not supplied

Concept-based Analysis of Neural Networks via Vision-Language Models

The analysis of vision-based deep neural networks (DNNs) is highly desirable but it is very challenging due to the difficulty of expressing formal specifications for vision tasks and the lack of efficient verification procedures. In this paper, we propose to leverage emerging multimodal, vision-language, foundation models (VLMs) as a lens through which we can reason about vision models. VLMs have been trained on a large body of images accompanied by their textual description, and are thus implicitly aware of high-level, human-understandable concepts describing the images. We describe a logical specification language Con spec designed to facilitate writing specifications in terms of these concepts. To define and formally check Con spec specifications, we build a map between the internal representations of a given vision model and a VLM, leading to an efficient verification procedure of natural-language properties for vision models. We demonstrate our techniques on a ResNet-based classifier trained on the RIVAL-10 dataset using CLIP as the multimodal model.

Large Vision Language Models↗

DOE OSTI2024

Validation of a Hybrid Domain Overlapping Coupling Between SAM and CFD Against the TALL-3D Transients

The System Thermal Hydraulics (STH) code SAM has been coupled to the Computational Fluid Dynamics (CFD) code Simcenter STAR-CCM+ utilizing a hybrid domain overlapping method with an explicit coupling in time. The coupling aims to extend the STH code’s applicability to scenarios where local momentum and energy transfers are important yet difficult for STH codes to capture, such as three-dimensional (3D) mixing. The coupling method’s numerical stability was verified in the past against two closed-loop configurations, and it was validated against a double T-junction experiment with 3D scalar mixing. In the present work, the coupling method is validated against the TALL-3D STH/CFD coupling benchmark facility. TALL-3D is a three-legged, liquid-metal facility with a large, pool-type enclosure (test section) that exhibits 3D flow effects to be modeled by a CFD code. The rest of the system exhibits approximately 1D behavior well-predicted by an STH code. First, the present STAR-CCM+ CFD model of the 3D test section is validated against experimental data. Then, the SAM-STARCCM+ coupled model is validated against six different TALL-3D steady states, including SAM standalone model results for comparison. Lastly, the SAM-STARCCM+ coupled model is validated against two TALL-3D transients, one exhibiting flow reversal in the test section and one exhibiting nonlinear, Limit Cycle Oscillations (LCO). For the first transient, the SAM-STARCCM+ coupled model properly predicts an increase in the test section’s inlet temperature during flow reversal, and this is not predicted by the SAM standalone model. Following flow reversal, the SAM-STARCCM+ coupled model better-predicts the initial flow recovery and following oscillations as the system approaches a final natural circulation state. For the second transient, no true final steady state is observed due to LCO. Neither the SAM-STARCCM+ coupled model nor the SAM standalone model can perfectly capture the experiment’s changing oscillation frequency during the transient. However, the SAM-STARCCM+ coupled model does reproduce the oscillatory feedback observed in the system. This is a significant achievement as the SAM-STARCCM+ coupled model only uses an explicit coupling in time, as opposed to a semi-implicit coupling. In comparison, previous STH/CFD coupling efforts of the TALL-3D facility required semi-implicit coupling to obtain similar results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Correlation-Aided Robust Decentralized Dynamic State Estimation of Power Systems with Unknown Control Inputs

This paper proposes a correlation-aided robust adaptive unscented Kalman filter for power system decentralized dynamic state estimation with unknown inputs, termed as robust AUKF-UI. The temporal and spatial correlations among the unknown inputs are used to derive a vector auto-regressive (VAR) model in an adaptive manner. This VAR model is further integrated together with state transition and measurement models for joint state and unknown inputs estimation. This allows taking into account the implicit cross-correlations between the states and the unknown inputs. As a result, the rank requirement for unknown input vector estimation is relaxed and the local generator frequency measurement is not required. The temporal correlations of time series innovation vectors, predicted state and input vectors are also leveraged by the robust AUKFUI to detect, identify and process bad data. Without these correlations, it is very challenging to address bad data with unknown inputs. Simulation results carried out on the IEEE 39-bus system demonstrate that the proposed robust AUKF-UI achieves much better results than other methods in the presence of low measurement redundancy, strong nonlinearity, and bad data.

Zhao, Junbo↗

NASA NTRS1980

Direct integration of transient rotor dynamics

An implicit method was developed for integrating the equations of motion for a lumped mass model of a rotor dynamics system. As an aside, a closed form solution to the short bearing theory was also developed for a damper with arbitrary motion. The major conclusions are that the method is numerically stable and that the computation time is proportional to the number of elements in the rotor dynamics model rather than to the cube of the number. This computer code allowed the simulation of a complex rotor bearing system experiencing nonlinear transient motion and displayed the vast amount of results in an easily understood motion picture format - a 10 minute, 16 millimeter, color, sound motion picture supplement. An example problem with 19 mass elements in the rotor dynamics model took 0.7 second of central processing unit time per time step on an IBM 360-67 computer in a time sharing mode.

Kascak, A. F.↗

NASA NTRS1982

Conservative supra-characteristics method for splitting the hyperbolic systems of gasdynamics for real and perfect gases

A conservative flux difference splitting is presented for the hyperbolic systems of gasdynamics. The stable robust method is suitable for wide application in a variety of schemes, explicit or implicit, iterative or direct, for marching in either time or space. The splitting is modeled on the local quasi one dimensional characteristics system for multi-dimensional flow similar to Chakravarthy's nonconservative split coefficient matrix method; but, as the result of maintaining global conservation, the method is able to capture sharp shocks correctly. The embedded characteristics formulation is cast in a primitive variable the volumetric internal energy (rather than the pressure) that is effective for treating real as well as perfect gases. Finally the relationship of the splitting to characteristics boundary conditions is discussed and the associated conservative matrix formulation for a computed blown wall boundary condition is developed as an example. The theoretical development employs and extends the notion of Roe of constructing stable upwind difference formulae by sending split simple one sided flux difference pieces to appropriate mesh sites. The developments are also believed to have the potential for aiding in the analysis of both existing and new conservative difference schemes.

Lombard, C. K.↗

NASA NTRS1987

Analysis of viscous transonic flow over airfoil sections

A full Navier-Stokes solver has been used to model transonic flow over three airfoil sections. The method uses a two-dimensional, implicit, conservative finite difference scheme for solving the compressible Navier-Stokes equations. Results are presented as prescribed for the Viscous Transonic Airfoil Workshop to be held at the AIAA 25th Aerospace Sciences Meeting. The NACA 0012, RAE 2822 and Jones airfoils have been investigated for both attached and separated transonic flows. Predictions for pressure distributions, loads, skin friction coefficients, boundary layer displacement thickness and velocity profiles are included and compared with experimental data when possible. Overall, the results are in good agreement with experimental data.

Huff, Dennis L.↗