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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

MC-15 Users Manual

The current iteration of field -capable neutron multiplicity counters is the Multiplicity Counter 15 tube detector (MC-15) shown in Figure 1. This was a tri-lab effort between Los Alamos National Laboratory (LANL), Lawrence Livermore National Laboratory (LLNL), and Sandia National Laboratories (SNL). The MC-15 incorporates significant improvements over previous man-portable neutron multiplicity counters of the LANL NPOD and the Ortec Fission Meter™. These improvements include finer time resolution of 100 ns, more advanced on-board computing power for near-real-time onboard analysis, a sunlight readable color touchscreen for ease of use, a USB 2.0 interface for data transfer, and hot-swappable rechargeable batteries that provide 14 hours of run time.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Productive Programming of Distributed Systems with the SHAD C++ Library

High-performance computing (HPC) is often perceived as a matter of making large-scale systems (e.g., clusters) run as fast as possible, regardless the required programming effort. However, the idea of "bringing HPC to the masses" has recently emerged. Inspired by this vision, we have designed SHAD, the Scalable High-performance Algorithms and Data-structures library. SHAD is open source software, written in C++, for C++ developers. Unlike other HPC libraries for distributed systems, which rely on SPMD models, SHAD adopts a shared-memory programming abstraction, to make C++ programmers feel at home. Underneath, SHAD manages tasking and data-movements, moving the computation where data resides and taking advantage of asynchrony to tolerate network latency. At the bottom of his stack, SHAD can interface with multiple runtime systems: this not only improves developer’s productivity, by hiding the complexity of such software and of the underlying hardware, but also greatly enhance code portability. Thanks to its abstraction layers, SHAD can indeed target different systems, ranging from laptops to HPC clusters, without any need for modifying the user-level code. We have prototyped and open-sourced the implementation of (a subset of) the C++ standard library (STL) targeting multi-node HPC clusters. Our work allows plain STL-based C++ code to scale on HPC systems, with no need for rewriting the code to exploit the complex hardware. SHAD is available under Apache v2 License at https://github.com/pnnl/SHAD. In this paper we overview the design of the SHAD library, depicting its main components: runtime systems abstractions for tasking; parallel and distributed data-structures; STL-compliant interfaces and algorithms.

Castellana, Vito G.↗
DOE OSTI2025

Additional considerations in analytical solution for time-dependent heat conduction in a three-dimensional multilayer sphere

This work presents an analytical method to solve the heat conduction equation in three dimensions for problems consisting of multilayer concentric spheres. The method can be used to treat time-varying heat conduction problems where the heat source that drives the transient is time-invariant. Equally applicable to all Poisson-type problems with concentric spherical geometry, the method consists of representing the solution as a summation of weighted eigenfunctions. The weights for each eigenfunction are computed algebraically. Previous work has already established the core constituents of the methodology. The current work augments the existing methods by including consideration of nonzero interface resistance between layers and explicit discussion on the boundary condition homogenization required to treat inhomogeneous problems. Also, two demonstration problems are presented. One demonstration problem is based on the method of manufactured solutions and therefore allows for comparison with exact expressions for the solution temperature distribution. The second, more complex, demonstration problem relies on the finite element method for comparisons. The expected convergence behavior is observed for both demonstration problems.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2023

GnarlyX: Eulerian multi-material hydrodynamics coupled to equation of state and hyperelastic, plastic constitutive models

GnarlyX is a new hydrocode for direct numerical simulations of the microstructural behavior of high explosives at the mesoscale. We summarize the computational framework for multidimensional, Eulerian multi-material hydrodynamics coupled to EOS and hyperelastic, plastic constitutive models. We present 1D verification tests of multi-material only and combined multimaterial and strength capabilities with comparisons to exact solutions of shock states resulting from an incident shock impacting the material interface of PBX9502 and aluminum. We show that GnarlyX performs well in capturing the resulting shock waves in examining numerical convergence with exact solutions. In later work, we will summarize the thermomechanics and multi-dimensional, parallel computing capabilities in GnarlyX with multi-dimensional verification tests.

42 ENGINEERING↗
DOE OSTI2016

Computational design of a homotrimeric metalloprotein with a trisbipyridyl core

Significance This article reports the computational design of a threefold symmetric, self-assembling protein homotrimer containing a highly stable noncanonical amino acid-mediated metal complex within the protein interface. To achieve this result, recently developed protein–protein interface design methods were extended to include a metal-chelating noncanonical amino acid containing a bipyridine functional group in the design process. Bipyridine metal complexes can give rise to photochemical properties that would be impossible to achieve with naturally occurring amino acids alone, suggesting that the methods reported here could be used to generate novel photoactive proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Evolution of a minimal parallel programming model

Here, we take a historical approach to our presentation of self-scheduled task parallelism, a programming model with its origins in early irregular and nondeterministic computations encountered in automated theorem proving and logic programming. We show how an extremely simple task model has evolved into a system, asynchronous dynamic load balancing (ADLB), and a scalable implementation capable of supporting sophisticated applications on today’s (and tomorrow’s) largest supercomputers; and we illustrate the use of ADLB with a Green’s function Monte Carlo application, a modern, mature nuclear physics code in production use. Our lesson is that by surrendering a certain amount of generality and thus applicability, a minimal programming model (in terms of its basic concepts and the size of its application programmer interface) can achieve extreme scalability without introducing complexity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

A model and numerical method for compressible flows with capillary effects

A new model for interface problems with capillary effects in compressible fluids is presented together with a specific numerical method to treat capillary flows and pressure waves propagation. This new multiphase model is in agreement with physical principles of conservation and respects the second law of thermodynamics. A new numerical method is also proposed where the global system of equations is split into several submodels. Each submodel is hyperbolic or weakly hyperbolic and can be solved with an adequate numerical method. This method is tested and validated thanks to comparisons with analytical solutions (Laplace law) and with experimental results on droplet breakup induced by a shock wave.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Performance Improvements of the Griffin Solvers in FY24

The Griffin code is a MOOSE-based reactor physics application jointly developed by Idaho National Laboratory and Argonne National Laboratory under the Department of Energy Office of Nuclear Energy Nuclear Energy Advanced Modeling and Simulation Program. This fiscal year, we have made significant efforts to improve the performance of transport solver options and cross-section generation for the efficient use of Griffin in advanced reactor applications. For the HFEM-PN solver, the residual evaluations of HFEM kernels were optimized by utilizing the pre- computed averaged cross sections for individual elements. Numerical integration involving the evaluation of basis functions at quadrature points was bypassed by facilitating precomputed element mass matrices for response matrices. Red-black iterations were improved by introducing a new generalized minimum residual based solver. The memory usage of response matrix storage was significantly reduced by applying basis function rotations on interfaces and calculating volumetric odd-parity moments on the fly. Additionally, the adjoint flux and transient calculation capabilities of the HFEM-PN solver were successfully implemented and verified using the TWIGL benchmark problem. For the DFEM-SN solver, memory footprint and computation time were significantly reduced by not treating angular flux vectors as the MOOSE nonlinear system vectors. Specifically for IQS, scalar adjoint weighting was introduced to further eliminate angular adjoint flux storage in the MOOSE auxiliary system. It was demonstrated through the three-dimensional Advanced Burner Test Reactor core problem that the memory usage for transient calculations with the IQS method was reduced by over 7.5× compared to before the optimizations. For the self-shielding application programming interface, a new double-heterogeneity treatment method, named the Bell Function-Based Analytic Two-Region Slowing Down Method, was developed to efficiently flux-volume homogenize TRISO particles with the matrix. Additionally, optimizations were made to hyper- fine group (HFG) slowing down calculations by pretabulating collision probability coefficients and grouping isotopes, significantly reducing the computational time for calculating scattering sources per HFG. Lastly, the pin power reconstruction module was extended to account for temporal behavior in a microreactor analysis problem, specifically for a control drum transient. Verification tests for each of these improvements demonstrated significant performance enhancements and memory reduction.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

PyCDFT: A Python package for constrained density functional theory

In this paper, we present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point self-consistent-field calculations and geometry optimizations. PyCDFT is designed to interface with existing density functional theory (DFT) codes to perform CDFT calculations where constraint potentials are added to the Kohn–Sham Hamiltonian. Here, we demonstrate the use of PyCDFT by performing calculations with a massively parallel first-principles molecular dynamics code, Qbox, and we benchmark its accuracy by computing the electronic coupling between diabatic states for a set of organic molecules. We show that PyCDFT yields results in agreement with existing implementations and is a robust and flexible package for performing CDFT calculations. The program is available at https://dx.doi.org/10.5281/zenodo.3821097.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Production Application Performance Data Streaming for System Monitoring

In this article, we present an approach to streaming collection of application performance data. Practical application performance tuning and troubleshooting in production high-performance computing (HPC) environments requires an understanding of how applications interact with the platform, including (but not limited to) parallel programming libraries such as Message Passing Interface (MPI). Several profiling and tracing tools exist that collect heavy runtime data traces either in memory (released only at application exit) or on a file system (imposing an I/O load that may interfere with the performance being measured). Although these approaches are beneficial in development stages and post-run analysis, a systemwide and low-overhead method is required to monitor deployed applications continuously. This method must be able to collect information at both the application and system levels to yield a complete performance picture. In our approach, an application profiler collects application event counters. A sampler uses an efficient inter-process communication method to periodically extract the application counters and stream them into an infrastructure for performance data collection. We implement a tool-set based on our approach and integrate it with the Lightweight Distributed Metric Service (LDMS) system, a monitoring system used on large-scale computational platforms. LDMS provides the infrastructure to create and gather streams of performance data in a low overhead manner. We demonstrate our approach using applications implemented with MPI, as it is one of the most common standards for the development of large-scale scientific applications. We utilize our tool-set to study the impact of our approach on an open source HPC application, Nalu. Our tool-set enables us to efficiently identify patterns in the behavior of the application without source-level knowledge. We leverage LDMS to collect system-level performance data and explore the correlation between the system and application events. Finally, we demonstrate how our tool-set can help detect anomalies with a low latency. We run tests on two different architectures: a system enabled with Intel Xeon Phi and another system equipped with Intel Xeon processor. Our overhead study shows our method imposes at most 0.5% CPU usage overhead on the application in realistic deployment scenarios.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Hyporheic Exchange in Sand Dunes Under a Freely Deforming River Water Surface

Bedform-driven hyporheic exchange is conditioned by the head gradients at the sediment-water interface. Local exchange phenomena between the surface and the subsurface are often driven by the dynamic forces related to the velocity distributions around sediment waves. In open channels, the static forces are represented by the water depth, yet most computational fluid dynamics models use a rigid-lid approximation. Here, we investigated whether and when the deformation of the river’s free-surface influences bedform-driven hyporheic exchange. This was done through simulations of coupled open channel and hyporheic flows with the air-water interface modeled either as a free-surface or a rigid-lid across increasing subcritical Froude numbers from ~0.05 to ~0.95. The normalized hyporheic flux was higher when considering free-surface deformation across most of the range of Froude numbers considered. When the Froude number was larger than 0.6 and smaller than 0.85, both hydrostatic and nonhydrostatic-driven fluxes increased significantly compared to the rigid-lid approach and the total flux was about five times that predicted with the rigid-lid. These results indicate that bedform-driven hyporheic fluxes are underestimated in most studies that use a rigid-lid assumption in subcritical flows.

58 GEOSCIENCES↗
DOE OSTI2022

Numerical simulations of membrane distillation systems with actively heated membranes

Membrane distillation (MD) is a thermal desalination process that is gaining attention for treating hypersaline brines. One recent approach uses composite membranes with a thermally conductive layer that delivers heat to the membrane–feed interface, where it drives evaporation. Though this increases single-pass recovery, it comes with the challenge of promoting lateral heat conduction through the thin membrane. Herein, we develop a 3D, computational fluid dynamics (CFD) model that simulates conjugate heat, mass, and momentum transport in the feed channel and composite membrane. We then use the CFD to verify a simpler numerical model that approximates the feed velocity field analytically. We validate the numerical model experimentally, and use it to investigate the impacts of the conductive layer thickness, feed channel geometry, and operating conditions on temperature and concentration polarization, permeate production, and specific energy consumption. Overall, we find that lateral heating increases permeate production at the expense of increased concentration polarization. In extreme cases, the concentration increases more than four-fold along the membrane surface. Furthermore, we show however, that the feed flow rate and conductive layer thickness can be tailored to mitigate concentration polarization, for only a small reduction in permeate production.

42 ENGINEERING↗
DOE OSTI2017

Modal Substructuring of Geometrically Nonlinear Finite Element Models with Interface Reduction

Substructuring methods have been widely used in structural dynamics to divide large, complicated finite element models into smaller substructures. For linear systems, many methods have been developed to reduce the subcomponents down to a low order set of equations using a special set of component modes, and these are then assembled to approximate the dynamics of a large scale model. In this paper, a substructuring approach is developed for coupling geometrically nonlinear structures, where each subcomponent is drastically reduced to a low order set of nonlinear equations using a truncated set of fixedinterface and characteristic constraint modes. The method used to extract the coefficients of the nonlinear reduced order model (NLROM) is non-intrusive in that it does not require any modification to the commercial FEA code, but computes the NLROM from the results of several nonlinear static analyses. The NLROMs are then assembled to approximate the nonlinear differential equations of the global assembly. The method is demonstrated on the coupling of two geometrically nonlinear plates with simple supports at all edges. The plates are joined at a continuous interface through the rotational degrees-of-freedom (DOF), and the nonlinear normal modes (NNMs) of the assembled equations are computed to validate the models. The proposed substructuring approach reduces a 12,861 DOF nonlinear finite element model down to only 23 DOF, while still accurately reproducing the first three NNMs of the full order model.

42 ENGINEERING↗