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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 NTRS2022

Parallel Grand-Canonical Monte Carlo (ParaGrandMC) User’s Manual Version 2.0

This manual describes the commands and command line options for the Parallel Grand Canonical Monte Carlo version 2.0 (ParaGrandMC.2.0) simulation code. This is a highly scalable parallel FORTRAN 2003 code for simulating the thermodynamic evolution of materials at the atomic level, and predicting their thermodynamic state, phase diagram, chemical composition and mechanical properties. The code is specifically designed to simulate multi-component alloy systems, predict solid-state phase transformations such as austenite-martensite transformations, precipitate formation, recrystallization, capillary effects at interfaces, surface absorption, etc., which can aid the design of novel metallic alloys. While the software is mainly tailored for modeling metal alloys, it can also be used for other types of solid-state systems, and to some degree for liquid or gaseous systems, including multiphase systems forming solid-liquid-gas interfaces. In addition to performing Monte Carlo (MC) simulations, the code can also perform Molecular Dynamics (MD) and Langevin Dynamics (LD) simulations, which can be combined and interchanged with MC for faster and more efficient system evolution. A detailed description of the MC part of the code is provided in the NASA ParaGrandMC report: NASA/CR–2016-219202; http://www.sti.nasa.gov.

High performance computing↗
DOE OSTI2024

Visualization at exascale: Making it all work with VTK-m

The VTK-m software library enables scientific visualization on exascale-class supercomputers. Exascale machines are particularly challenging for software development in part because they use GPU accelerators to provide the vast majority of their computational throughput. Algorithmic designs for GPUs and GPU-centric computing often deviate from those that worked well on previous generations of high-performance computers that relied on traditional CPUs. Fortunately, VTK-m provides scientific visualization algorithms for GPUs and other accelerators. VTK-m also provides a framework that simplifies the implementation of new algorithms and adds a porting layer to work across multiple processor types. This paper describes the main challenges encountered when making scientific visualization available at exascale. Here, we document the surprises and obstacles faced when moving from pre-exascale platforms to the final exascale designs and the performance on those systems including scaling studies on Frontier, an exascale machine with over 37,000 AMD GPUs. We also report on the integration of VTK-m with other exascale software technologies. Finally, we show how VTK-m helps scientific discovery for applications such as fusion and particle acceleration that leverage an exascale supercomputer.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1994

A Feasibility Study for Perioperative Ventricular Tachycardia Prognosis and Detection and Noise Detection Using a Neural Network and Predictive Linear Operators

To locate the accessory pathway(s) in preexicitation syndromes, epicardial and endocardial ventricular mapping is performed during anterograde ventricular activation via accessory pathway(s) from data originally received in signal form. As the number of channels increases, it is pertinent that more automated detection of coherent/incoherent signals is achieved as well as the prediction and prognosis of ventricular tachywardia (VT). Today's computers and computer program algorithms are not good in simple perceptual tasks such as recognizing a pattern or identifying a sound. This discrepancy, among other things, has been a major motivating factor in developing brain-based, massively parallel computing architectures. Neural net paradigms have proven to be effective at pattern recognition tasks. In signal processing, the picking of coherent/incoherent signals represents a pattern recognition task for computer systems. The picking of signals representing the onset ot VT also represents such a computer task. We attacked this problem by defining four signal attributes for each potential first maximal arrival peak and one signal attribute over the entire signal as input to a back propagation neural network. One attribute was the predicted amplitude value after the maximum amplitude over a data window. Then, by using a set of known (user selected) coherent/incoherent signals, and signals representing the onset of VT, we trained the back propagation network to recognize coherent/incoherent signals, and signals indicating the onset of VT. Since our output scheme involves a true or false decision, and since the output unit computes values between 0 and 1, we used a Fuzzy Arithmetic approach to classify data as coherent/incoherent signals. Furthermore, a Mean-Square Error Analysis was used to determine system stability. The neural net based picking coherent/incoherent signal system achieved high accuracy on picking coherent/incoherent signals on different patients. The system also achieved a high accuracy of picking signals which represent the onset of VT, that is, VT immediately followed these signals. A special binary representation of the input and output data allowed the neural network to train very rapidly as compared to another standard decimal or normalized representations of the data.

Moebes, T. A.↗
DOE OSTI2018

Advanced Data Structures for Improved Cyber Resilience and Awareness in Untrusted Environments: LDRD Report

This report summarizes the work performed under the project "Advanced Data Structures for Improved Cyber Resilience and Awareness in Untrusted Environments." The goal of the project was to design, analyze, and test new data structures for cybersecurity applications. We had two major thrusts: 1) using new/improved write-optimized data structures and/or algorithms to better man- age and analyze high-speed massive-volume cyberstreams, and 2) adding security features to data structures at minimum cost. Write optimization allows data structures to better use secondary memory to store and search a larger amount of useful information. Secondary memory is large compared to main memory, but data movement to and from secondary memory must be carefully managed to run quickly enough to keep up with fast streams. The first thrust included managing cyberstreams in parallel, both multi-threaded and distributed, and improving the benchmarking infrastructure for testing new streaming data structures. We considered both (near) real-time discovery of particular patterns, and improved logging for improved forensics. We considered two kinds of security-feature problem. The first was high-performance history- independent external-memory data structures. These provide certain protections to data if a disk is stolen. We also prove some trade-offs between speed and security in this setting. The second data-security problem is more secure data look-up in secret-shared data bases. This report summarizes the project's major accomplishments, with the background to under- stand these accomplishments. It gathers the abstracts and references for the six refereed publications that have appeared as part of this work. We summarize several accomplishments that will be submitted for publication. We then archive one piece of partial work that is not likely to be published in the near future: validation of history-independent data structure implementations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

MFC 5.0: An exascale many-physics flow solver

Many problems of interest in engineering, medicine, and the fundamental sciences rely on high-fidelity flow simulation, making performant computational fluid dynamics solvers a mainstay of the open-source software community. Previous work MFC 3.0 was made a published, documented, and open-source solver via Bryngelson et al. Comp. Phys. Comm. (2021) with numerous physical features, numerical methods, and scalable infrastructure. MFC 5.0 is a significant update to MFC 3.0, featuring a broad set of well-established and novel physical models and numerical methods, as well as the introduction of GPU and APU (or superchip) acceleration. Here, we exhibit state-of-the-art performance and ideal scaling on the first two exascale supercomputers, OLCF Frontier and LLNL El Capitan. Combined with MFC’s single-accelerator performance, MFC achieves exascale computation in practice, and achieved the largest-to-date public CFD simulation at 200 trillion grid points as a 2025 ACM Gordon Bell Prize finalist. New physical features include the immersed boundary method, N-fluid phase change, Euler–Euler and Euler–Lagrange sub-grid bubble models, fluid-structure interaction, hypo- and hyper-elastic materials, chemically reacting flow, two-material surface tension, magnetohydrodynamics (MHD), and more. Numerical techniques now represent the current state-of-the-art, including general relaxation characteristic boundary conditions, WENO variants, Strang splitting for stiff sub-grid flow features, and low Mach number treatments. Weak scaling to tens of thousands of GPUs on OLCF Summit and Frontier and LLNL El Capitan achieves efficiencies within 5% of ideal to over 90% of their respective system sizes. Strong scaling results for a 16-times increase in device count show parallel efficiencies over 90% on OLCF Frontier. MFC’s software stack has undergone further improvements, including continuous integration, which ensures code resilience and correctness through over 300 regression tests; metaprogramming, which reduces code length while maintaining performance portability; and code generation for computing chemical reactions

Computational fluid dynamics↗
DOE OSTI2019

MAESTROeX: A Massively Parallel Low Mach Number Astrophysical Solver

@e present MAESTROeX, a massively parallel solver for low Mach number astrophysical flows. The underlying low Mach number equation set allows for efficient, long-time integration for highly subsonic flows compared to compressible approaches. MAESTROeX is suitable for modeling full spherical stars as well as well as planar simulations of dynamics within localized regions of a star, and can robustly handle several orders of magnitude of density and pressure stratification. Previously, we have described the development of the predecessor of MAESTROeX, called MAESTRO, in a series of papers. Here, we present a new, greatly simplified temporal integration scheme that retains the same order of accuracy as our previous approaches. We also explore the use of alternative spatial mapping of the one-dimensional base state onto the full Cartesian grid. The code leverages the new AMReX software framework for block-structured adaptive mesh refinement (AMR) applications, allowing for scalability to large fractions of leadership-class machines. Finally, using our previous studies on the convective phase of single-degenerate progenitor models of SNe Ia as a guide, we characterize the performance of the code and validate the new algorithmic features. Like MAESTRO, MAESTROeX is fully open source.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1963

Performance Capability of Single-Cavity Vortex Gaseous Nuclear Rockets

An analysis was made to determine the maximum powerplant thrust-to-weight ratio possible with a single-cavity vortex gaseous reactor in which all the hydrogen propellant must diffuse through a fuel-rich region. An assumed radial temperature profile was used to represent conduction, convection, and radiation heat-transfer effects. The effect of hydrogen property changes due to dissociation and ionization was taken into account in a hydrodynamic computer program. It is shown that, even for extremely optimistic assumptions of reactor criticality and operating conditions, such a system is limited to reactor thrust-to-weight ratios of about 1.2 x 10(exp -3) for laminar flow. For turbulent flow, the maximum thrust-to-weight ratio is less than 10(exp -3). These low thrusts result from the fact that the hydrogen flow rate is limited by the diffusion process. The performance of a gas-core system with a specific impulse of 3000 seconds and a powerplant thrust-to-weight ratio of 10(exp -2) is shown to be equivalent to that of a 1000-second advanced solid-core system. It is therefore concluded that a single-cavity vortex gaseous reactor in which all the hydrogen must diffuse through the nuclear fuel is a low-thrust device and offers no improvement over a solid-core nuclear-rocket engine. To achieve higher thrust, additional hydrogen flow must be introduced in such a manner that it will by-pass the nuclear fuel. Obviously, such flow must be heated by thermal radiation. An illustrative model of a single-cavity vortex system employing supplementary flow of hydrogen through the core region is briefly examined. Such a system appears capable of thrust-to-weight ratios of approximately 1 to 10. For a high-impulse engine, this capability would be a considerable improvement over solid-core performance. Limits imposed by thermal radiation heat transfer to cavity walls are acknowledged but not evaluated. Alternate vortex concepts that employ many parallel vortices to achieve higher hydrogen flow rates offer the possibility of sufficiently high thrust-to-weight ratios, if they are not limited by short thermal-radiation path lengths.

Ragsdale, Robert G.↗
DOE OSTI2025

Experiences with SYCL on AMD GPUs with Kokkos

With the recent diversification of the hardware landscape in the high-performance computing (HPC) community, performance-portability solutions are becoming more and more important. One of the most popular choices is Kokkos, which recently became a Linux Foundation project. Most of its development is supported by the US Department of Energy and the French Alternative Energies and Atomic Energy Commission. Kokkos is implemented as a C++ library with multiple backends to support CPUs as well as various GPU architectures. These backends include OpenMP, CUDA, HIP, and also SCYL. This approach enables users to leverage the preferred vendor toolchain for the respective platform (e.g. CUDA, ROCm, OneAPI). The SYCL backend is used to target Intel GPUs, in particular to support the Aurora exascale supercomputer. However, SYCL itself also offers a large degree of portability, and in fact Kokkos’ CI for SYCL has been running on NVIDIA hardware due to a lack of access to Intel GPUs. In this report, we describe our experience with using Kokkos SYCL backend on AMD GPUs targeting the Frontier supercomputer at Oak Ridge National Laboratory. The two major SYCL implementations are DPC++ and AdaptiveCpp. While the Kokkos SYCL backend has been implemented using the former, the latter was the first implementation to target AMD GPUs. We will discuss the experience with both of these SYCL implementations in terms of functionality and performance. Using Kokkos to evaluate SYCL toolchains has a number of benefits. Kokkos’ use of SYCL is fairly complex, exercising features such as graphs, relocatable device functions, atomics – including for non-arithmetic types, as well as pinned and page migratable memory allocations. Kokkos also needs to implement capabilities such as Kokkos’ hierarchical parallelism that are not a straight-forward mapping to SYCL capabilities. Furthermore, a large number of libraries and applications that represent diverse use cases are implemented in Kokkos, providing readily available test cases for a toolchain evaluation. Preliminary results show that support for AMD GPUs in DPC++ is much less mature than for NVIDIA GPUs or Intel GPUs. While the situation has improved significantly over the last year, we still encounter many runtime failures, dispatching problems, and code generation issues. With AdaptiveCpp the challenges arise even earlier in the evaluation process. Since Kokkos’ SYCL implementation is largely focused on supporting Intel GPUs, we opted to leverage SYCL extensions which are available in DPC++ but not in AdaptiveCpp. Furthermore, AdaptiveCpp appears to be less conformant with the SYCL2020 standard which Kokkos relies on. In some cases, we are able to work around the lack of feature support, in other cases we have to disable certain Kokkos capabilities to evaluate the toolchain. Our evaluation will leverage Kokkos’ unit tests to establish basic functionality and feature completeness. We then use simple benchmarks for components of a CG implementation as a measure of usability and performance of the SYCL toolchains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

A scalable variational inequality approach for flow through porous media models with pressure-dependent viscosity

Mathematical models for flow through porous media typically enjoy the so-called maximum principles, which place bounds on the pressure field. It is highly desirable to preserve these bounds on the pressure field in predictive numerical simulations, that is, one needs to satisfy discrete maximum principles (DMP). Unfortunately, many of the existing formulations for flow through porous media models do not satisfy DMP. This paper presents a robust, scalable numerical formulation based on variational inequalities (VI), to model non-linear flows through heterogeneous, anisotropic porous media without violating DMP. VI is an optimization technique that places bounds on the numerical solutions of partial differential equations. To crystallize the ideas, a modification to Darcy equations by taking into account pressure-dependent viscosity will be discretized using the lowest-order Raviart–Thomas (RT0) and Variational Multi-scale (VMS) finite element formulations. It will be shown that these formulations violate DMP, and, in fact, these violations increase with an increase in anisotropy. It will be shown that the proposed VI-based formulation provides a viable route to enforce DMP. Moreover, it will be shown that the proposed formulation is scalable, and can work with any numerical discretization and weak form. Aseriesof numerical benchmark problems are solved to demonstrate the effects of heterogeneity, anisotropy and non-linearity on DMP violations under the two chosen formulations (RT0 and VMS), and that of non-linearity on solver convergence for the proposed VI-based formulation. Parallel scalability on modern computational platforms will be illustrated through strong-scaling studies, which will prove the efficiency of the proposed formulation in a parallel setting. Algorithmic scalability as the problem size is scaled up will be demonstrated through novel static-scaling studies. The performed static-scaling studies can serve as a guide for users to be able to select an appropriate discretization for a given problem size.

42 ENGINEERING↗
NASA NTRS1998

Combined Numerical/Analytical Perturbation Solutions of the Navier-Stokes Equations for Aerodynamic Ejector/Mixer Nozzle Flows

In spite of rapid advances in both scalar and parallel computational tools, the large number of variables involved in both design and inverse problems make the use of sophisticated fluid flow models impractical, With this restriction, it is concluded that an important family of methods for mathematical/computational development are reduced or approximate fluid flow models. In this study a combined perturbation/numerical modeling methodology is developed which provides a rigorously derived family of solutions. The mathematical model is computationally more efficient than classical boundary layer but provides important two-dimensional information not available using quasi-1-d approaches. An additional strength of the current methodology is its ability to locally predict static pressure fields in a manner analogous to more sophisticated parabolized Navier Stokes (PNS) formulations. To resolve singular behavior, the model utilizes classical analytical solution techniques. Hence, analytical methods have been combined with efficient numerical methods to yield an efficient hybrid fluid flow model. In particular, the main objective of this research has been to develop a system of analytical and numerical ejector/mixer nozzle models, which require minimal empirical input. A computer code, DREA Differential Reduced Ejector/mixer Analysis has been developed with the ability to run sufficiently fast so that it may be used either as a subroutine or called by an design optimization routine. Models are of direct use to the High Speed Civil Transport Program (a joint government/industry project seeking to develop an economically.viable U.S. commercial supersonic transport vehicle) and are currently being adopted by both NASA and industry. Experimental validation of these models is provided by comparison to results obtained from open literature and Limited Exclusive Right Distribution (LERD) sources, as well as dedicated experiments performed at Texas A&M. These experiments have been performed using a hydraulic/gas flow analog. Results of comparisons of DREA computations with experimental data, which include entrainment, thrust, and local profile information, are overall good. Computational time studies indicate that DREA provides considerably more information at a lower computational cost than contemporary ejector nozzle design models. Finally. physical limitations of the method, deviations from experimental data, potential improvements and alternative formulations are described. This report represents closure to the NASA Graduate Researchers Program. Versions of the DREA code and a user's guide may be obtained from the NASA Lewis Research Center.

DeChant, Lawrence Justin↗
DOE OSTI2019

A GPU-accelerated package for simulation of flow in nanoporous source rocks with many-body dissipative particle dynamics

Mesoscopic simulations of hydrocarbon flow in source shales are concerning, in part due to the heterogeneous shale pores with sizes ranging from a few nanometers to a few micrometers. Additionally, the sub-continuum fluid–fluid and fluid–solid interactions in nano- to micro-scale shale pores, which are physically and chemically sophisticated, must be captured. To address those challenges, we present a GPU-accelerated package for simulation of flow in nano- to micro-pore networks with a many-body dissipative particle dynamics (mDPD) mesoscale model. Based on a fully distributed parallel paradigm, the code offloads all intensive workloads on GPUs. Other advancements, such as smart particle packing and no-slip boundary condition in complex pore geometries, are also implemented for the construction and the simulation of the realistic shale pores from 3D nanometer-resolution stack images. Our code is validated for accuracy and compared against the CPU counterpart for speedup. In our benchmark tests, the code delivers nearly perfect strong scaling and weak scaling (with up to 512 million particles) on up to 512 K20X GPUs on Oak Ridge National Laboratory’s (ORNL) Titan supercomputer. Moreover, a single-GPU benchmark on ORNL’s SummitDev and IBM’s AC922 suggests that the host-to-device NVLink can boost performance over PCIe by a remarkable 40%. Lastly, we demonstrate, through a flow simulation in realistic shale pores, that the CPU counterpart requires 840 Power9 cores to rival the performance delivered by our package with four V100 GPUs on ORNL’s Summit architecture. This simulation package enables quick-turnaround and high-throughput mesoscopic numerical simulations for exploring complex flow phenomena in nano- to micro-porous rocks with realistic pore geometries.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

T-FSM: A Scalable Distributed Task-Based System for Frequent Subgraph Pattern Mining from a Big Graph

Finding frequent subgraph patterns in a big graph is an important problem with many applications such as classifying chemical compounds and building indexes to speed up graph queries. Since this problem is NP-hard, some recent parallel and distributed systems have been developed to accelerate the mining. However, they often have a huge memory cost, very long running time, suboptimal load balancing, poor scale-out capability, and possibly inaccurate results. In this article, we propose an efficient system called T-FSM for parallel mining of frequent subgraph patterns in a big graph. T-FSM supports a new anti-monotonic frequentness measure called Fraction-Score, which is more accurate than the widely used MNI measure. The execution engine of T-FSM supports both intra-machine parallelism and inter-machine parallelism. For intra-machine parallelism, T-FSM adopts a novel task-based execution model to ensure high multithreading concurrency, bounded memory consumption, and effective load balancing. For inter-machine parallelism, T-FSM ensures good scale-out performance with a lightweight pattern rebalancing approach that reduces workload skewness of pattern evaluations among machines. To avoid recomputing the contexts for migrated patterns, we design a novel context cache table to support concurrent and asynchronous requesting and caching of remote context data, which can timely evict and garbage collect used pattern contexts that are no longer needed to keep memory consumption bounded. Extensive experiments show that T-FSM is orders of magnitude faster than existing state-of-the-art parallel systems (more than 10×, 51×, 131×, 55× speedup over ScaleMine, DistGraph, Pangolin and Peregrine, respectively) and distributed systems (more than 42× and 88× over ScaleMine and DistGraph, respectively) for frequent subgraph pattern mining, and it scales out satisfactorily to 512 CPU cores on the Polaris supercomputer at Argonne National Laboratory.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2001

Unsteady Turbopump Flow Simulations

The objective of the current effort is two-fold: 1) to provide a computational framework for design and analysis of the entire fuel supply system of a liquid rocket engine; and 2) to provide high-fidelity unsteady turbopump flow analysis capability to support the design of pump sub-systems for advanced space transportation vehicle. Since the space launch systems in the near future are likely to involve liquid propulsion system, increasing the efficiency and reliability of the turbopump components is an important task. To date, computational tools for design/analysis of turbopump flow are based on relatively lower fidelity methods. Unsteady, three-dimensional viscous flow analysis tool involving stationary and rotational components for the entire turbopump assembly has not been available, at least, for real-world engineering applications. Present effort is an attempt to provide this capability so that developers of the vehicle will be able to extract such information as transient flow phenomena for start up, impact of non-uniform inflow, system vibration and impact on the structure. Those quantities are not readily available from simplified design tools. In this presentation, the progress being made toward complete turbo-pump simulation capability for a liquid rocket engine is reported. Space Shuttle Main Engine (SSME) turbo-pump is used as a test case for the performance evaluation of the hybrid MPI/Open-MP and MLP versions of the INS3D code. Relative motion of the grid system for rotor-stator interaction was obtained by employing overset grid techniques. Time-accuracy of the scheme has been evaluated by using simple test cases. Unsteady computations for SSME turbopump, which contains 106 zones with 34.5 Million grid points, are currently underway on Origin 2000 systems at NASA Ames Research Center. Results from these time-accurate simulations with moving boundary capability and the performance of the parallel versions of the code will be presented.

Centin, Kiris C.↗
DOE OSTI2017

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. As a result, comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

A two-phase mixing layer between parallel gas and liquid streams: multiphase turbulence statistics and influence of interfacial instability

The two-phase mixing layer formed between parallel gas and liquid streams is an important fundamental problem in turbulent multiphase flows. The problem is relevant to many industrial applications and natural phenomena, such as air-blast atomizers in fuel injection systems and breaking waves in the ocean. The velocity difference between the gas and liquid streams triggers an interfacial instability which can be convective or absolute depending on the stream properties and injection parameters. In the present study, a direct numerical simulation of a two-phase gas–liquid mixing layer that lie in the absolute instability regime is conducted. A dominant frequency is observed in the simulation and the numerical result agrees well with the prediction from viscous stability theory. As the interfacial wave plays a critical role in turbulence transition and development, the temporal evolution of turbulent fluctuations (such as the enstrophy) also exhibits a similar frequency. To investigate the statistical response of the multiphase turbulence flow, the simulation has been run for a long physical time so that time-averaging can be performed to yield the statistically converged results for Reynolds stresses and the turbulent kinetic energy (TKE) budget. An extensive mesh refinement study using from 8 million to about 4 billions cells has been performed. The turbulent dissipation is shown to be highly demanding on mesh resolution compared with other terms in TKE budget. The results obtained with the finest mesh are shown to be close to converged results of turbulent dissipation which allow us to obtain estimations of the Kolmogorov and Hinze scales. The estimated Kolmogorov scale is found to be similar to the cell size of the finest mesh used here. The computed Hinze scale is significantly larger than the size of droplets observed and does not seem to be a relevant length scale to describe the smallest size of droplets formed in atomization.

Mechanics↗
NASA NTRS2003

Large-Eddy Simulation Code Developed for Propulsion Applications

A large-eddy simulation (LES) code was developed at the NASA Glenn Research Center to provide more accurate and detailed computational analyses of propulsion flow fields. The accuracy of current computational fluid dynamics (CFD) methods is limited primarily by their inability to properly account for the turbulent motion present in virtually all propulsion flows. Because the efficiency and performance of a propulsion system are highly dependent on the details of this turbulent motion, it is critical for CFD to accurately model it. The LES code promises to give new CFD simulations an advantage over older methods by directly computing the large turbulent eddies, to correctly predict their effect on a propulsion system. Turbulent motion is a random, unsteady process whose behavior is difficult to predict through computer simulations. Current methods are based on Reynolds-Averaged Navier- Stokes (RANS) analyses that rely on models to represent the effect of turbulence within a flow field. The quality of the results depends on the quality of the model and its applicability to the type of flow field being studied. LES promises to be more accurate because it drastically reduces the amount of modeling necessary. It is the logical step toward improving turbulent flow predictions. In LES, the large-scale dominant turbulent motion is computed directly, leaving only the less significant small turbulent scales to be modeled. As part of the prediction, the LES method generates detailed information on the turbulence itself, providing important information for other applications, such as aeroacoustics. The LES code developed at Glenn for propulsion flow fields is being used to both analyze propulsion system components and test improved LES algorithms (subgrid-scale models, filters, and numerical schemes). The code solves the compressible Favre-filtered Navier- Stokes equations using an explicit fourth-order accurate numerical scheme, it incorporates a compressible form of Smagorinsky s model for the subgrid-scale turbulence, and it uses generalized curvilinear coordinates to allow analysis of a wide range of geometries. The code runs in parallel on shared memory multiprocessor computers and is written in Fortran 90 with dynamic memory allocation. A sample result for a Mach-1.4 round jet is presented in the figure. Instantaneous Mach number contours in several cross-planes downstream of the nozzle exit are shown, illustrating how an LES captures the large unsteady three-dimensional turbulent structures present in the jet.

DeBonis, James R.↗
NASA NTRS2026

A Summary of Test and Analysis Results from a Second Lift+Cruise Full-Scale Drop Test

The realization of advanced air mobility markets is enabling new forms of transportation to take shape in the United States and around the world. Though currently in development, as these markets mature, new types of vertical take-off and landing (VTOL) vehicles have been undergoing development for use. There are many factors which must be addressed prior to these types of vehicles becoming viable alternative forms of transportation in these markets. These factors include incorporation into the existing airspaces, the logistics of operating in urban environments, along with numerous factors associated with safety and reliability. To address some of the safety aspects associated with the development of these new types of vehicles, NASA has been conducting research into the performance of an example electric VTOL (eVTOL) aircraft as a part of the Revolutionary Vertical Lift Technology (RVLT) project. Over the course of this research, many aspects including the development of energy absorbing components, the evaluation of seating systems, the development of advanced finite element material model systems and the acquisition of full-scale vehicle impact data were investigated. The report will discuss aspects related to the acquisition of full-scale vehicle data which occurred in the form of a full-scale impact test conducted in the Summer of 2025. This test was on a NASA designed Lift+Cruise composite cabin test article and represented a partial capstone in the entirety of previous eVTOL research conducted for the project. In this test, a variety of experiments were included in order to investigate the effect of a full-scale environment on the experiment results. In parallel, the development of a computational impact model to simulate the full-scale test will be discussed in this report. A model of the Lift+Cruise test article was developed utilizing data collected from previous sub- and full-scale test data and then simulated in the current test environment. The model development, its use in pre-test predictions, and its use in post-test correlation will all be presented. This report will present the test data acquired from the Lift+Cruise test and document several of the results obtained. One intended result is to determine the effect of a complex full-scale crash impact on the identification of occupant injury risk within seat and vehicle designs. A second intended result is to determine whether high-fidelity models can be used with some confidence in the prediction of test events and can allow for additional test cases to be simulated without the need of having to conduct additional tests. The overall goal of the test is to provide the community with data that can be used for design, development or certification efforts, along with providing data on what an example eVTOL crash incident could entail.

energy storage systems↗
DOE OSTI2020

Scalable molecular dynamics on CPU and GPU architectures with NAMD

NAMD is a molecular dynamics program designed for high-performance simulations of very large biological objects on CPU- and GPU-based architectures. NAMD offers scalable performance on petascale parallel supercomputers consisting of hundreds of thousands of cores, as well as on inexpensive commodity clusters commonly found in academic environments. It is written in C++ and leans on Charm++ parallel objects for optimal performance on low-latency architectures. NAMD is a versatile, multipurpose code that gathers state-of-the-art algorithms to carry out simulations in apt thermodynamic ensembles, using the widely popular CHARMM, AMBER, OPLS, and GROMOS biomolecular force fields. Here, we review the main features of NAMD that allow both equilibrium and enhanced-sampling molecular dynamics simulations with numerical efficiency. We describe the underlying concepts utilized by NAMD and their implementation, most notably for handling long-range electrostatics; controlling the temperature, pressure, and pH; applying external potentials on tailored grids; leveraging massively parallel resources in multiple-copy simulations; and hybrid quantum-mechanical/molecular-mechanical descriptions. We detail the variety of options offered by NAMD for enhanced-sampling simulations aimed at determining free-energy differences of either alchemical or geometrical transformations and outline their applicability to specific problems. Last, we discuss the roadmap for the development of NAMD and our current efforts toward achieving optimal performance on GPU-based architectures, for pushing back the limitations that have prevented biologically realistic billion-atom objects to be fruitfully simulated, and for making large-scale simulations less expensive and easier to set up, run, and analyze. NAMD is distributed free of charge with its source code at www.ks.uiuc.edu.

high-performance computing↗