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NASA NTRS1993

Computational reacting gas dynamics

In the study of high speed flows at high altitudes, such as that encountered by re-entry spacecrafts, the interaction of chemical reactions and other non-equilibrium processes in the flow field with the gas dynamics is crucial. Generally speaking, problems of this level of complexity must resort to numerical methods for solutions, using sophisticated computational fluid dynamics (CFD) codes. The difficulties introduced by reacting gas dynamics can be classified into three distinct headings: (1) the usually inadequate knowledge of the reaction rate coefficients in the non-equilibrium reaction system; (2) the vastly larger number of unknowns involved in the computation and the expected stiffness of the equations; and (3) the interpretation of the detailed reacting CFD numerical results. The research performed accepts the premise that reacting flows of practical interest in the future will in general be too complex or 'untractable' for traditional analytical developments. The power of modern computers must be exploited. However, instead of focusing solely on the construction of numerical solutions of full-model equations, attention is also directed to the 'derivation' of the simplified model from the given full-model. In other words, the present research aims to utilize computations to do tasks which have traditionally been done by skilled theoreticians: to reduce an originally complex full-model system into an approximate but otherwise equivalent simplified model system. The tacit assumption is that once the appropriate simplified model is derived, the interpretation of the detailed numerical reacting CFD numerical results will become much easier. The approach of the research is called computational singular perturbation (CSP).

Lam, S. H.↗

DOE OSTI2015

A generalized parallel replica dynamics

Metastability is a common obstacle to performing long molecular dynamics simulations. Many numerical methods have been proposed to overcome it. One method is parallel replica dynamics, which relies on the rapid convergence of the underlying stochastic process to a quasi-stationary distribution. Two requirements for applying parallel replica dynamics are knowledge of the time scale on which the process converges to the quasi-stationary distribution and a mechanism for generating samples from this distribution. By combining a Fleming–Viot particle system with convergence diagnostics to simultaneously identify when the process converges while also generating samples, we can address both points. This variation on the algorithm is illustrated with various numerical examples, including those with entropic barriers and the 2D Lennard-Jones cluster of seven atoms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Enhancing photoionization rate calculations in low-temperature plasmas using spectral methods

Photoionization plays a central role in the development of streamer discharges and other non-equilibrium plasma phenomena. It creates seed electrons, which are essential for positive streamer propagation, allowing the ionization front to move forward. Because of this, accurate modeling of photoionization is very important for predicting streamer behavior and plasma evolution. The photoionization process in air (N 2 – O 2 mixture) is often described by the Zheleznyak model (1982). This model is usually solved through Helmholtz-type equations that approximate the Zheleznyak photoionization model (Zheleznyak et al. 1982) as Partial Differential Equations (PDEs). Conventional numerical methods, such as the Finite Difference Method (FDM) or Finite Volume Method (FVM), are widely used to solve these equations. Although they are prevalent, the computational cost of these methods due to their need for matrix operations and iterative solver is demanding. To address this challenge, this work develops a spectral solver based on the Fast Fourier Transform (FFT) combined with Discrete Cosine Transform (DCT) and Discrete Sine Transform (DST) to calculate the photoionization rate efficiently in an axisymmetric cylindrical domain. This method naturally satisfies the boundary conditions used in the model and converts the PDE into algebraic ones in spectral space. Thus, avoids the need for iterative matrix solvers. When compared with FDM results, it is demonstrated that the new solver not only maintains accuracy, but also reduces the computational cost, showing a performance increase of approximately 100 compared to FDM over a wide range of problem sizes. The method is parallelized using Message Passing Interface (MPI) and has been integrated into a fluid plasma model for streamer simulation. Here, this FFT-based approach provides a fast and reliable alternative for calculating photoionization in fluid models, helping large-scale plasma simulations run faster and efficiently, and allows higher-resolution simulation without extra computational cost.

Axisymmetric system↗

DOE OSTI2016

Global optimization algorithms to compute thermodynamic equilibria in large complex systems with performance considerations

Several global optimization methods are reviewed that attempt to ensure that the integral Gibbs energy of a closed isothermal isobaric system is a global minimum to satisfy the necessary and sufficient conditions for thermodynamic equilibrium. In particular, the integral Gibbs energy function of a multicomponent system containing non-ideal phases may be highly non-linear and non-convex, which makes finding a global minimum a challenge. Consequently, a poor numerical approach may lead one to the false belief of equilibrium. Furthermore, confirming that one reaches a global minimum and that this is achieved with satisfactory computational performance becomes increasingly more challenging in systems containing many chemical elements and a correspondingly large number of species and phases. Several numerical methods that have been used for this specific purpose are reviewed with a benchmark study of three of the more promising methods using five case studies of varying complexity. A modification of the conventional Branch and Bound method is presented that is well suited to a wide array of thermodynamic applications, including complex phases with many constituents and sublattices, and ionic phases that must adhere to charge neutrality constraints. Also, a novel method is presented that efficiently solves the system of linear equations that exploits the unique structure of the Hessian matrix, which reduces the calculation from a O(N 3 ) operation to a O(N) operation. As a result, this combined approach demonstrates efficiency, reliability and capabilities that are favorable for integration of thermodynamic computations into multi-physics codes with inherent performance considerations.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1990

Development of comprehensive numerical schemes for predicting evaporating gas-droplets flow processes of a liquid-fueled combustor

An existing Computational Fluid Dynamics code for simulating complex turbulent flows inside a liquid rocket combustion chamber was validated and further developed. The Advanced Rocket Injector/Combustor Code (ARICC) is simplified and validated against benchmark flow situations for laminar and turbulent flows. The numerical method used in ARICC Code is re-examined for incompressible flow calculations. For turbulent flows, both the subgrid and the two equation k-epsilon turbulence models are studied. Cases tested include idealized Burger's equation in complex geometries and boundaries, a laminar pipe flow, a high Reynolds number turbulent flow, and a confined coaxial jet with recirculations. The accuracy of the algorithm is examined by comparing the numerical results with the analytical solutions as well as experimented data with different grid sizes.

Chen, C. P.↗

NASA NTRS1996

Some Experiences with Nonoverlapping Schur Complement Parallel Preconditioning for CFD Calculations

In this work we consider solving matrices which arise from the discretization of advection-diffusion field equations on arbitrary triangulated domains using stabilized numerical methods. The talk will discuss several candidate matrix preconditioning algorithms based on the 2 x 2 block factorization induced by an apriori partitioning of the triangulated domain. Application of the 2 x 2 block preconditioner requires the formation and inversion of the Schur complement submatrix. We consider several strategies for simplifying this task: incomplete Schur complement factorizations, drop tolerance element filling, Schur complement probing, and localized Schur complement inversion. Numerical results will be shown comparing performance and efficiency of these approximations. The matrix preconditioner has also been embedded into a Newton algorithm for solving the nonlinear Euler and Navier-Stokes equations governing compressible flow. The remainder of the talk will show numerous examples in CFD to demonstrate the efficiency and robustness of the techniques.

Barth, Timothy J.↗

NASA NTRS2004

Design and Experimental Verification of Deployable/Inflatable Ultra-Lightweight Structures

Because launch cost of a space structural system is often proportional to the launch volume and mass and there is no significant gravity in space, NASA's space exploration programs and various science missions have stimulated extensive use of ultra-lightweight deployable/inflatable structures. These structures are named here as Highly Flexible Structures (HFSs) because they are designed to undergo large displacements, rotations, and/or buckling without plastic deformation under normal operation conditions. Except recent applications to space structural systems, HFSs have been used in many mechanical systems, civil structures, aerospace vehicles, home appliances, and medical devices to satisfy space limitations, provide special mechanisms, and/or reduce structural weight. The extensive use of HFSs in today's structural engineering reveals the need of a design and analysis software and a database system with design guidelines for practicing engineers to perform computer-aided design and rapid prototyping of HFSs. Also to prepare engineering students for future structural engineering requires a new and easy-to- understand method of presenting the complex mathematics of the modeling and analysis of HFSs. However, because of the high flexibility of HFSs, many unique challenging problems in the modeling, design and analysis of HFSs need to be studied. The current state of research on HFSs needs advances in the following areas: (1) modeling of large rotations using appropriate strain measures, (2) modeling of cross-section warpings of structures, (3) how to account for both large rotations and cross- section warpings in 2D (two-dimensional) and 1D structural theories, (4) modeling of thickness thinning of membranes due to inflation pressure, pretension, and temperature change, (5) prediction of inflated shapes and wrinkles of inflatable structures, (6) development of efficient numerical methods for nonlinear static and dynamic analyses, and (7) filling the gap between geometrically exact elastic analysis and elastoplastic analysis. The objectives of this research project were: (1) to study the modeling, design, and analysis of deployable/inflatable ultra-lightweight structures, (2) to perform numerical and experimental studies on the static and dynamic characteristics and deployability of HFSs, (3) to derive guidelines for designing HFSs, (4) to develop a MATLAB toolbox for the design, analysis, and dynamic animation of HFSs, and (5) to perform experiments and establish an adequate database of post-buckling characteristics of HFSs.

Pai, P. Frank↗

DOE OSTI2023

GPU-resident sparse direct linear solvers for alternating current optimal power flow analysis

Integrating renewable resources within the transmission grid at a wide scale poses significant challenges for economic dispatch as it requires analysis with more optimization parameters, constraints, and sources of uncertainty. This motivates the investigation of more efficient computational methods, especially those for solving the underlying linear systems, which typically take more than half of the overall computation time. In this paper, we present our work on sparse linear solvers that take advantage of hardware accelerators, such as graphical processing units (GPUs), and improve the overall performance when used within economic dispatch computations. We treat the problems as sparse, which allows for faster execution but also makes the implementation of numerical methods more challenging. We present the first GPU-native sparse direct solver that can execute on both AMD and NVIDIA GPUs. We demonstrate significant performance improvements when using high-performance linear solvers within alternating current optimal power flow (ACOPF) analysis. Furthermore, we demonstrate the feasibility of getting significant performance improvements by executing the entire computation on GPU-based hardware. Finally, we identify outstanding research issues and opportunities for even better utilization of heterogeneous systems, including those equipped with GPUs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1991

Calculations of separated 3-D flows with a pressure-staggered Navier-Stokes equations solver

A Navier-Stokes equations solver based on a pressure correction method with a pressure-staggered mesh and calculations of separated three-dimensional flows are presented. It is shown that the velocity pressure decoupling, which occurs when various pressure correction algorithms are used for pressure-staggered meshes, is caused by the ill-conditioned discrete pressure correction equation. The use of a partial differential equation for the incremental pressure eliminates the velocity pressure decoupling mechanism by itself and yields accurate numerical results. Example flows considered are a three-dimensional lid driven cavity flow and a laminar flow through a 90 degree bend square duct. For the lid driven cavity flow, the present numerical results compare more favorably with the measured data than those obtained using a formally third order accurate quadratic upwind interpolation scheme. For the curved duct flow, the present numerical method yields a grid independent solution with a very small number of grid points. The calculated velocity profiles are in good agreement with the measured data.

Kim, S.-W.↗

NASA NTRS1991

Calculations of separated 3-D flows with a pressure-staggered Navier-Stokes equations solver

Kim, S.-W.↗

DOE OSTI2023

An adaptive synchronous extraction (ASE) method for estimating intensity and footprint of surface urban heat islands: A case study of 254 North American cities

The urban heat island (UHI) effect has attracted great attention due to its potential impacts on rapidly growing urban areas. Using remotely sensed estimates of land surface temperature (LST), a large number of studies have focused on the surface UHI (SUHI) effect, which can be characterized by its two fundamental properties: intensity and footprint. The SUHI intensity reflects the LST difference between the urban area and the background reference area (BRA), and the SUHI footprint indicates the spatial extent influenced by the heat island. Currently, numerous methods have been developed to estimate the SUHI intensity and footprint, but are still greatly challenged by three main issues. Namely, the discrepancy in BRA selection criterion brings great uncertainty to the estimated SUHI intensity, the estimation of SUHI footprint is largely constrained by the predefined models, and the quantification of SUHI effect is potentially influenced by several confounding factors. Here, we proposed an adaptive synchronous extraction (ASE) method, which is capable of adaptively selecting the most optimal BRA while removing the influence of confounding factors, and achieving synchronous estimation of SUHI intensity and footprint. We applied the ASE method to 254 North American cities and conducted an in-depth comparative analysis to discuss its applicability and benefits. The main results include: (1) The ASE method avoids the limitations of existing methods in BRA selection and model presetting, and shows resilience to parameter variations. This makes the ASE method highly applicable to quantify the SUHI intensity and footprint in cities with various thermal characteristics. (2) The ASE method can better highlight the spatial, seasonal and day-night contrasts in the estimated SUHI intensity. This superiority is particularly evident when comparing it to methods based on the equal-area buffer or the simplified urban-extent algorithm. (3) Confounding factors pose non-negligible impacts on the quantification of the SUHI effect. Typically, ignoring the influence of topographic relief or missing LST data can lead to an overall overestimation of the SUHI intensity, while not removing surrounding urban areas will cause some underestimation of the SUHI intensity. In conclusion, overall, the proposed ASE method provides a new generalizable tool for quantifying the SUHI effect, which has great potentials for future studies and urban climate assessments.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Derivation of a realistic forcing term to reproduce the turbulent characteristics of round jets on the centerline

Turbulence forcing techniques are often required in the numerical simulation of statistically stationary turbulent flows. However, the existing forcing techniques are not based on physics, but rather arbitrary numerical methods that sustain the turbulent kinetic energy. In this work, a forcing technique is devised to reproduce the centerline turbulent characteristics of round jets in a triply periodic box. It is derived from the Navier-Stokes equations by applying aReynolds decompositionwith themean velocity of the axisymmetric jet. The result is an anisotropic linear forcing term, which is intended to be used in a three-dimensional box to create turbulence. Four direct numerical simulations with different Re λ have been performed with these forcing terms. We report the budget of the terms in the kinetic energy equation is very close to the experimental measurement on the centerline. The anisotropy, kinetic energy k, and dissipation rate ε of the simulations are also comparable to experimental values. Finally, the kinetic energy spectrum in the axial direction, $\phi(κ_1)$, is presented. With appropriate normalizations, the spectrum agrees well with the round jet spectrum on its centerline.

42 ENGINEERING↗

NASA NTRS1990

An upwind approach to unsteady flowfield simulation

A numerical method to determine unsteady solutions of the laminar, perfect gas Navier-Stokes equations has been developed. The structured finite-volume, approximately factored implicit scheme uses Newton subiterations to obtain the spatially and temporally second-order accurate time history of the interaction of blast-waves with stationary targets. The inviscid flux is evaluated using either of two upwind techniques, while the viscous terms are computed by central differencing. Comparisons of numerical, analytical, and experimental results are made in two and three dimensions. The results show accurate wave speed resolution and nonoscillatory discontinuity capturing.

Atwood, Christopher A.↗

NASA NTRS1972

Purely growing parametric instability in an inhomogeneous plasma.

Use of a simple method based on energy balance to rederive the well-known threshold condition for the purely growing parametric instability in a homogeneous medium and to estimate the effects of inhomogeneity in a semiquantitative manner. A method different from that of Perkins and Flick (1971) is then used to calculate the threshold in a more quantitative manner for the instance where the effects of inhomogeneity dominate over those of collisions. The result agrees with that of Perkins and Flick for k sub parallel l much greater than 1 in their terminology. For k sub parallel much less than 1, neither theory is directly applicable and the threshold is obtained by numerical methods. The present method of calculation has the advantages that its range of validity is easily checked, that it provides good physical insight, and that it is easily applicable to electromagnetic instabilities.

Fejer, J. A.↗

NASA NTRS1992

On the distribution of pitch angles in external galactic spirals NGC 1232 and NGC 5457

A numerical method, originally developed to analyze the morphology of global and local structure in prototype galaxies, is modified for analyzing observed disk-shape galaxies. Two digitized spiral galaxies NGC 1232 and NGC 5457 with varying degrees of contrast between arm and interarm regions are analyzed. A synergism of partitioning methods and a geometric mean least-squares regression algorithm serves to isolate local arm segments, spurs, feathers, and secondary features and to measure their pitch angles and lengths. The global arms are actually highly disjointed, with arm segments frequently revealing pitch angles between 30 and 50 deg, certainly greater than those of the parent arms. Prominent spurs tend to exhibit a much greater pitch angle. The automated mathematical algorithm is shown to have negligible numerical biasing and could be applied to any number of spiral galaxies manifesting flocculent structure, either prototype or observed, and could possibly be used as a tool for classification of multiple-armed-type galaxies.

Russell, William S.↗

DOE OSTI2014

SU-E-P-04: Transport Theory Learning Module in the Maple Environment

Purpose: The medical physics graduate program at the University of Miami is developing a computerized instructional module which provides an interactive mechanism for students to learn transport theory. While not essential in the medical physics curriculum, transport theory should be taught because the conceptual level of transport theory is fundamental, a substantial literature exists and ought to be accessible, and students should understand commercial software which solves the Boltzmann equation.But conventional teaching and learning of transport theory is challenging. Students may be under prepared to appreciate its methods, results, and relevance, and it is not substantially addressed in textbooks for the medical physicists. Other resources an instructor might reasonably use, while excellent, may be too briskly paced for beginning students. The purpose of this work is to render teaching of transport theory more tractable by making learning highly interactive. Methods: The module is being developed in the Maple mathematics environment by instructors and graduate students. It will refresh the students' knowledge of vector calculus and differential equations, and will develop users' intuition for phase space concepts. Scattering concepts will be developed with animated simulations using tunable parameters characterizing interactions, so that students may develop a “feel” for cross section. Transport equations for one and multiple types of radiation will be illustrated with phase space animations. Numerical methods of solution will be illustrated. Results: Attempts to teach rudiments of transport theory in radiation physics and dosimetry courses using conventional classroom techniques at the University of Miami have had small success, because classroom time is limited and the material has been hard for our students to appreciate intuitively. Conclusion: A joint effort of instructor and students to teach and learn transport theory by building an interactive description of it will lead to deeper appreciation of the transport theoretical underpinnings of dosimetry.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2025

Machine Learning-Driven Conservative-to-Primitive Conversion in Hybrid Piecewise Polytropic and Tabulated Equations of State

We present a novel machine learning (ML)-based method to accelerate conservative-to-primitive inversion, focusing on hybrid piecewise polytropic and tabulated equations of state. Traditional root-finding techniques are computationally expensive, particularly for large-scale relativistic hydrodynamics simulations. To address this, we employ feedforward neural networks (NNC2PS and NNC2PL), trained in PyTorch (2.0+) and optimized for GPU inference using NVIDIA TensorRT (8.4.1), achieving significant speedups with minimal accuracy loss. The NNC2PS model achieves 𝐿 1 and 𝐿 ∞ errors of 4.54 × 10 −7 and 3.44 × 10−6, respectively, while the NNC2PL model exhibits even lower error values. TensorRT optimization with mixed-precision deployment substantially accelerates performance compared to traditional root-finding methods. Specifically, the mixed-precision TensorRT engine for NNC2PS achieves inference speeds approximately 400 times faster than a traditional single-threaded CPU implementation for a dataset size of 1,000,000 points. Ideal parallelization across an entire compute node in the Delta supercomputer (dual AMD 64-core 2.45 GHz Milan processors and 8 NVIDIA A100 GPUs with 40 GB HBM2 RAM and NVLink) predicts a 25-fold speedup for TensorRT over an optimally parallelized numerical method when processing 8 million data points. Moreover, the ML method exhibits sub-linear scaling with increasing dataset sizes. We release the scientific software developed, enabling further validation and extension of our findings. By exploiting the underlying symmetries within the equation of state, these findings highlight the potential of ML, combined with GPU optimization and model quantization, to accelerate conservative-to-primitive inversion in relativistic hydrodynamics simulations.

conservative-to-primitive conversion↗

NASA NTRS2003

Successes and Challenges of Incompressible Flow Simulation

During the past thirty years, numerical methods and simulation tools for incompressible flows have been advanced as a subset of CFD discipline. Even though incompressible flows are encountered in many areas of engineering, simulation of compressible flow has been the major driver for developing computational algorithms and tools. This is probably due to rather stringent requirements for predicting aerodynamic performance characteristics of flight vehicles, while flow devices involving low speed or incompressible flow could be reasonably well designed without resorting to accurate numerical simulations. As flow devices are required to be more sophisticated and highly efficient, CFD tools become indispensable in fluid engineering for incompressible and low speed flow. This paper is intended to review some of the successes made possible by advances in computational technologies during the same period, and discuss some of the current challenges.

Kwak, Dochan↗