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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Supercomputing Pipelines Search for Therapeutics Against COVID-19

The urgent search for drugs to combat SARS-CoV-2 has included the use of supercomputers. The use of general-purpose graphical processing units (GPUs), massive parallelism, and new software for high-performance computing (HPC) has allowed researchers to search the vast chemical space of potential drugs faster than ever before. We developed a new drug discovery pipeline using the Summit supercomputer at Oak Ridge National Laboratory to help pioneer this effort, with new platforms that incorporate GPU-accelerated simulation and allow for the virtual screening of billions of potential drug compounds in days compared to weeks or months for their ability to inhibit SARS-COV-2 proteins. Here, this effort will accelerate the process of developing drugs to combat the current COVID-19 pandemic and other diseases.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

HydraGNN v5.0

HydraGNN v5.0 expands the code base into a more portable, scalable, and flexible framework for scientific graph learning, with particular strength in atomistic machine-learning interatomic potentials and large-scale distributed training. The release adds Fully Sharded Data Parallel (FSDP) support alongside existing DDP and DeepSpeed paths, including FSDP-aware checkpointing and optimizer integration, and introduces a configurable multi-precision training workflow supporting FP32, BF16, and FP64 across GPUs and Intel XPUs. For atomistic modeling, HydraGNN v5.0 strengthens its MLIP capabilities through dynamic graph construction at every forward pass, energy-conserving force prediction via automatic differentiation, and per-atom energy loss formulations, while extending EGNN models to properly handle periodic boundary conditions. The release also broadens model expressiveness through graph-level attribute conditioning, adds new multi-task and model-parallel extensions such as MACE support and encoder/decoder branch optimization, and expands application coverage with integrated examples for datasets including OC25, Nabla2-DFT, QCML, Open Polymers 2026, and OPF. In parallel, HydraGNN v5.0 improves production readiness through performance optimizations for large-scale runs, stratified sampling and linear-regression preprocessing utilities, and tested installation scripts for DOE supercomputers including Frontier, Aurora, Perlmutter, and Andes. Overall, the release advances HydraGNN as a robust software platform for scalable graph neural networks across materials science, chemistry, and scientific machine learning workflows

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗
DOE OSTI2023

Efficient phase-space generation for hadron collider event simulation

We present a simple yet efficient algorithm for phase-space integration at hadron colliders. Individual mappings consist of a single t-channel combined with any number of s-channel decays, and are constructed using diagrammatic information. The factorial growth in the number of channels is tamed by providing an option to limit the number of s-channel topologies. We provide a publicly available, parallelized code in C++ and test its performance in typical LHC scenarios.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Separate Effects Validation for Subcooled Boiling in CTF

In 2010, the U.S. Department of Energy created its first Energy Innovation Hub, which is focused on developing high-fidelity and high-resolution modeling and simulation (M&S) tools for modeling of light water reactors (LWRs). This hub, the Consortium for Advanced Simulation of LWRs (CASL), has developed an LWR simulation tool called the Virtual Environment for Reactor Applications (VERA). The multi-physics capability of VERA is achieved through the coupling of single-physics codes, including CTF (the CASL version of Coolant Boiling in Rod Arrays— Three Field (COBRA-TF)), Michigan Parallel Characteristics Transport (MPACT), BISON, and Materials Performance and Optimization (MPO) Advanced Model for Boron Analysis (MAMBA). As part of its M&S efforts, CASL has identified various challenge problems, including Crud Induced Power Shift (CIPS), Crud-Induced Localized Corrosion (CILC), Pellet-Cladding Interaction (PCI), and Departure from Nucleate Boiling (DNB). This work addresses CASL milestone L2:VVI.P19.03, which focuses on uncertainty quantification of crud, which is relevant to both CIPS and CILC. This is achieved through an analysis and separate effects validation of the thermal hydraulic phenomenon known as subcooled boiling. As part of this work, various sources of experimental data are examined and compared to different options for empirical modeling of subcooled boiling. Through this analysis, a complete understanding of the underlying models and their implementation details are understood. A subset of these data are incorporated into a separate effects validation study of CTF. The Westinghouse Advanced Loop Tester (WALT) and Rohsenow experiments are modeled, and it is shown that the newly-implemented Gorenflo correlation is more accurate than the existing Chen and Thom correlations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

The Portals 4.3 Network Programming Interface

This report presents a specification for the Portals 4 network programming interface. Portals 4 is intended to allow scalable, high-performance network communication between nodes of a parallel computing system. Portals 4 is well suited to massively parallel processing and embedded systems. Portals 4 represents an adaption of the data movement layer developed for massively parallel processing platforms, such as the 4500-node Intel TeraFLOPS machine. Sandia's Cplant cluster project motivated the development of Version 3.0, which was later extended to Version 3.3 as part of the Cray Red Storm machine and XT line. Version 4 is targeted to the next generation of machines employing advanced network interface architectures that support enhanced offload capabilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Predictive Tools for Customizing Heat Treatment of Additively Manufactured Aerospace Components

Laser-bed powder fusion (LBPF) additive manufacturing is increasingly being used to produce components of complex geometries using the Ni-base superalloy Inconel 718. The composition and the microstructure of the alloy are currently well optimized for wrought components made using conventional manufacturing processes such as rolling, forging, extrusion, etc. The attractive mechanical properties of the alloy result from the underlying austenitic matrix with fine equiaxed grains, and a high density and uniform distribution of the precipitation hardening phase, γ". Heat treatment steps such as homogenization, solutioning and aging are well documented for the wrought alloy. However, when the same wrought alloy compositions are used for the additive manufacturing (AM) processes, the asprocessed microstructure is significantly different, because of the different thermal history associated with LBPF, including rapid solidification and multiple temperature excursions that lead to multiple re-melting and reheating in the solid state. Rapid solidification introduces potential non-equilibrium effects at the moving solid-liquid interfaces that impact the extent of solute segregation, as well as the morphology of the dendritic grains that form. In order to recover the target mechanical properties, AM components have to undergo post-process heat treatments. However, such heat treatments have to be custom designed for the AM process and the component geometry because of the expected vast differences in the microstructure at various locations of a component with complex geometry. The homogenization and precipitation steps should be optimized for the component so that target mechanical properties can be obtained throughout the part. The objective of this research is to utilize High Performance Computing in phase field simulations of microstructure evolution during post-processing of AM components. The physics-based modeling will be beneficial in reducing the experimental effort required for heat treatment process selection, optimization, and certification, thus leading to a significant reduction in energy consumption for AM and post-processing heat treatment. The optimization study will help identify heat treatments steps that are critical for development of a final desired microstructure with the minimum energy input. This combined with shortening of the production cycle (time-to-market) by reducing the number of failed parts (property targets), and reduction in the number of iterations for process optimization, will enable 30-40% savings in the energy costs. Phase field simulations of the degree of homogenization and the effect of local matrix composition on the nucleation and growth of competing precipitating phases were performed using the Microstructure Evolution Using Massively Parallel Phase Field Simulations code developed in-house at the Oak Ridge National Laboratory. The simulations were able to successfully capture the kinetics of nucleation and growth, and morphologies of various precipitating phases as a function of local matrix compositions and composition gradients characteristic of local microstructures arising from location-dependent variations in the thermal conditions. Future work will involve extending the simulations to a length scale consisting of multiple dendrites, so that the effect of homogenization on the coarsening of the dendrites can be simulated and used as an additional input to the optimization of the heat treatment process.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Two-Phase Turbulence Statistics from High Fidelity Dispersed Droplet Flow Simulations in a Pressurized Water Reactor (PWR) Sub-Channel with Mixing Vanes

In the dispersed flow film boiling regime (DFFB), which exists under post-LOCA (loss-of-coolant accident) conditions in pressurized water reactors (PWRs), there is a complex interplay between droplet dynamics and turbulence in the surrounding steam. Experiments have accredited particular significance to droplet collision with the spacer-grids and mixing vane structures and their consequent positive feedback to the heat transfer recorded in the immediate downstream vicinity. Enabled by high-performance computing (HPC) systems and a massively parallel finite element-based flow solver—PHASTA (Parallel Hierarchic Adaptive Stabilized Transient Analysis)—this work presents high fidelity interface capturing, two-phase, adiabatic simulations in a PWR sub-channel with spacer grids and mixing vanes. Selected flow conditions for the simulations are informed by the experimental data found in the literature, including the steam Reynolds number and collision Weber number (Wec={40,80}), and are characteristic of the DFFB regime. Data were collected from the simulations at an unprecedented resolution, which provides detailed insights into the continuous phase turbulence statistics, highlighting the effects of the presence of droplets and the comparative effect of different Weber numbers on turbulence in the surrounding steam. Further, axial evolution of droplet dynamics was analyzed through cross-sectionally averaged quantities, including droplet volume, surface area and Sauter mean diameter (SMD). The downstream SMD values agree well with the existing empirical correlations for the selected range of Wec. The high-resolution data repository from the simulations herein is expected to be of significance to guide model development for system-level thermal hydraulic codes.

Saini, Nadish↗
DOE OSTI2021

GR-Athena++: Puncture Evolutions on Vertex-centered Oct-tree Adaptive Mesh Refinement

Numerical relativity is central to the investigation of astrophysical sources in the dynamical and strong-field gravity regime, such as binary black hole and neutron star coalescences. Current challenges set by gravitational-wave and multimessenger astronomy call for highly performant and scalable codes on modern massively parallel architectures. We present GR-Athena++, a general-relativistic, high-order, vertex-centered solver that extends the oct-tree, adaptive mesh refinement capabilities of the astrophysical (radiation) magnetohydrodynamics code Athena++. To simulate dynamical spacetimes, GR-Athena++ uses the Z4c evolution scheme of numerical relativity coupled to the moving puncture gauge. We demonstrate stable and accurate binary black hole merger evolutions via extensive convergence testing, cross-code validation, and verification against state-of-the-art effective-one-body waveforms. GR-Athena++ leverages the task-based parallelism paradigm of Athena++ to achieve excellent scalability. We measure strong-scaling efficiencies above 95% for up to ~1.2 × 10 4 CPUs and excellent weak scaling is shown up to ~10 5 CPUs in a production binary black hole setup with adaptive mesh refinement. GR-Athena++ thus allows for the robust simulation of compact binary coalescences and offers a viable path toward numerical relativity at exascale.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1974

A photographic study of flow condensation in 1-g and zero-gravity environments

The test articles investigated include two full-scale radiator/condenser panels and a system of three parallel-connected fused quartz tubes. Testing was performed initially on the ground, with both horizontal and inclined flow passage orientations, and additionally in an aircraft flying 0-g trajectories. The photographic observations were made with two high speed cameras and a low speed camera. The flow regimes observed are compared with those predicted by the Baker chart (1954). The Baker chart is well in accord with physical reality in the annular flow region. However, a stratified-annular flow regime observed has no counterpart in the Baker categorization.

Keshock, E. G.↗
NASA NTRS1978

Cryogenic liquid-level detector

Detector is designed for quick assembly, fast response, and good performance under vibratory stress. Its basic parallel-plate open configuration can be adapted to any length and allows its calibration scale factor to be predicted accurately. When compared with discrete level sensors, continuous reading sensor was found to be superior if there is sloshing, boiling, or other disturbance.

Hamlet, J.↗
NASA NTRS1982

The effect of brokenness on cloud-climate sensitivity

A study has been made of the effect of brokenness on the infrared and albedo feedback of clouds in climate models using a simplified treatment of broken cloudiness. It is shown that the individual feedback terms computed using the plane-parallel assumption differ markedly from the computations performed for a regular array of cuboidal clouds. If the cloudiness changes such that clear areas become cloudy but the nature of the broken cloud field remains unchanged, then both the feedbacks are magnified, the infrared more so than the albedo. However, if individual elements in the cloud field are increased horizontally in a constrained area, the feedbacks can be enhanced or diminished depending on the cloud fraction and aspect ratio of the elements. It is also shown that, in the global average, the ratio of the change in outgoing infrared flux to global albedo, as deduced from satellite measurements, will be larger than model simulations using planiform clouds.

Harshvardhan, MR.↗
NASA NTRS1987

Generation of spiral bevel gears with conjugate tooth surfaces and tooth contact analysis

A new method for generation of spiral bevel gears is proposed. The main features of this method are as follows: (1) the gear tooth surfaces are conjugated and can transform rotation with zero transmission errors; (2) the tooth bearing contact is localized; (3) the center of the instantaneous contact ellipse moves in a plane that has a fixed orientation; (4) the contact normal performs in the process of meshing a parallel motion; (5) the motion of the contact ellipse provides improved conditions of lubrication; and (6) the gears can be manufactured by use of Gleason's equipment.

Litvin, Faydor L.↗
NASA NTRS1987

A fast MPP algorithm for Ising spin exchange simulations

A very efficient massively parallel processor (MPP) algorithm is described for performing one important class of Ising spin simulations. Results and physical significance of MPP calculations using the method described is discussed elsewhere. A few comments, however, are made on the problem under study and results so far are reported. Ted Einstein provided guidance in interpreting the initial results and in suggesting calculations to perform.

Sullivan, Francis↗
NASA NTRS1988

An improved simulated annealing algorithm for standard cell placement

Simulated annealing is a general purpose Monte Carlo optimization technique that was applied to the problem of placing standard logic cells in a VLSI ship so that the total interconnection wire length is minimized. An improved standard cell placement algorithm that takes advantage of the performance enhancements that appear to come from parallelizing the uniprocessor simulated annealing algorithm is presented. An outline of this algorithm is given.

Jones, Mark↗
NASA NTRS1989

A class Hierarchical, object-oriented approach to virtual memory management

The Choices family of operating systems exploits class hierarchies and object-oriented programming to facilitate the construction of customized operating systems for shared memory and networked multiprocessors. The software is being used in the Tapestry laboratory to study the performance of algorithms, mechanisms, and policies for parallel systems. Described here are the architectural design and class hierarchy of the Choices virtual memory management system. The software and hardware mechanisms and policies of a virtual memory system implement a memory hierarchy that exploits the trade-off between response times and storage capacities. In Choices, the notion of a memory hierarchy is captured by abstract classes. Concrete subclasses of those abstractions implement a virtual address space, segmentation, paging, physical memory management, secondary storage, and remote (that is, networked) storage. Captured in the notion of a memory hierarchy are classes that represent memory objects. These classes provide a storage mechanism that contains encapsulated data and have methods to read or write the memory object. Each of these classes provides specializations to represent the memory hierarchy.

Russo, Vincent F.↗
NASA NTRS1989

The PARTY parallel runtime system

In the present automated system for the organization of the data and computational operations entailed by parallel problems, in ways that optimize multiprocessor performance, general heuristics for partitioning program data and control are implemented by capturing and manipulating representations of a computation at run time. These heuristics are directed toward the dynamic identification and allocation of concurrent work in computations with irregular computational patterns. An optimized static-workload partitioning is computed for such repetitive-computation pattern problems as the iterative ones employed in scientific computation.

Saltz, J. H.↗
NASA NTRS1990

Architectural study of the design and operation of advanced force feedback manual controllers

A teleoperator system consists of a manual controller, control hardware/software, and a remote manipulator. It was employed in either hazardous or unstructured, and/or remote environments. In teleoperation, the main-in-the-loop is the central concept that brings human intelligence to the teleoperator system. When teleoperation involves contact with an uncertain environment, providing the feeling of telepresence to the human operator is one of desired characteristics of the teleoperator system. Unfortunately, most available manual controllers in bilateral or force-reflecting teleoperator systems can be characterized by their bulky size, high costs, or lack of smoothness and transparency, and elementary architectures. To investigate other alternatives, a force-reflecting, 3 degree of freedom (dof) spherical manual controller is designed, analyzed, and implemented as a test bed demonstration in this research effort. To achieve an improved level of design to meet criteria such as compactness, portability, and a somewhat enhanced force-reflecting capability, the demonstration manual controller employs high gear-ratio reducers. To reduce the effects of the inertia and friction on the system, various force control strategies are applied and their performance investigated. The spherical manual controller uses a parallel geometry to minimize inertial and gravitational effects on its primary task of transparent information transfer. As an alternative to the spherical 3-dof manual controller, a new conceptual (or parallel) spherical 3-dof module is introduced with a full kinematic analysis. Also, the resulting kinematic properties are compared to those of other typical spherical 3-dof systems. The conceptual design of a parallel 6-dof manual controller and its kinematic analysis is presented. This 6-dof manual controller is similar to the Stewart Platform with the actuators located on the base to minimize the dynamic effects. Finally, a combination of the new 3-dof and 6-dof concepts is presented as a feasible test-bed for enhanced performance in a 9-dof system.

Tesar, Delbert↗
NASA NTRS1990

A highly reliable, autonomous data communication subsystem for an advanced information processing system

The need to meet the stringent performance and reliability requirements of advanced avionics systems has frequently led to implementations which are tailored to a specific application and are therefore difficult to modify or extend. Furthermore, many integrated flight critical systems are input/output intensive. By using a design methodology which customizes the input/output mechanism for each new application, the cost of implementing new systems becomes prohibitively expensive. One solution to this dilemma is to design computer systems and input/output subsystems which are general purpose, but which can be easily configured to support the needs of a specific application. The Advanced Information Processing System (AIPS), currently under development has these characteristics. The design and implementation of the prototype I/O communication system for AIPS is described. AIPS addresses reliability issues related to data communications by the use of reconfigurable I/O networks. When a fault or damage event occurs, communication is restored to functioning parts of the network and the failed or damage components are isolated. Performance issues are addressed by using a parallelized computer architecture which decouples Input/Output (I/O) redundancy management and I/O processing from the computational stream of an application. The autonomous nature of the system derives from the highly automated and independent manner in which I/O transactions are conducted for the application as well as from the fact that the hardware redundancy management is entirely transparent to the application.

Nagle, Gail↗