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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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77 records · Page 5

Algorithmic and GPU enhancements for molecular dynamics in Cabana and LAMMPS

The focus of this milestone was to implement and test new algorithms and optimizations for improved GPU performance by molecular dynamics (MD) and related particle codes. The work was done in the CoPA Cabana library, the CabanaMD mini-app which uses Cabana to implement and benchmark prototypical MD models, and the LAMMPS MD code which is used by the ECP EXAALT project as well as for materials modeling generally. Efforts included (a) implementation of new or optimized algorithms for fundamental MD kernels like neighbor-list building and FFTs which are also widely used in other particle methods, (b) performance testing of data structure layouts for both simple pairwise and computationally intense neural network potentials, (c) optimizations aimed at improving GPU performance for models with small atom counts, and (d) optimizations specific to the SNAP interatomic potential due to its importance for the EXAALT project.

36 MATERIALS SCIENCE↗

Surrogate Models for Estimating Failure in Brittle and Quasi-Brittle Materials

In brittle fracture applications, failure paths, regions where the failure occurs and damage statistics, are some of the key quantities of interest (QoI). High-fidelity models for brittle failure that accurately predict these QoI exist but are highly computationally intensive, making them infeasible to incorporate in upscaling and uncertainty quantification frameworks. The goal of this paper is to provide a fast heuristic to reasonably estimate quantities such as failure path and damage in the process of brittle failure. Towards this goal, we first present a method to predict failure paths under tensile loading conditions and low-strain rates. The method uses a k-nearest neighbors algorithm built on fracture process zone theory, and identifies the set of all possible pre-existing cracks that are likely to join early to form a large crack. The method then identifies zone of failure and failure paths using weighted graphs algorithms. We compare these failure paths to those computed with a high-fidelity fracture mechanics model called the Hybrid Optimization Software Simulation Suite (HOSS). A probabilistic evolution model for average damage in a system is also developed that is trained using 150 HOSS simulations and tested on 40 simulations. A non-parametric approach based on confidence intervals is used to determine the damage evolution over time along the dominant failure path. For upscaling, damage is the key QoI needed as an input by the continuum models. This needs to be informed accurately by the surrogate models for calculating effective moduli at continuum-scale. We show that for the proposed average damage evolution model, the prediction accuracy on the test data is more than 90%. In terms of the computational time, the proposed models are ≈ O ( 10 6 ) times faster compared to high-fidelity fracture simulations by HOSS. These aspects make the proposed surrogate model attractive for upscaling damage from micro-scale models to continuum models. We would like to emphasize that the surrogate models are not a replacement of physical understanding of fracture propagation. The proposed method in this paper is limited to tensile loading conditions at low-strain rates. This loading condition corresponds to a dominant fracture perpendicular to tensile direction. The proposed method is not applicable for in-plane shear, out-of-plane shear, and higher strain rate loading conditions.

36 MATERIALS SCIENCE↗

A Systems Analysis Approach to Understanding the Physiological Adaptation to Spaceflight

This book is a summary of interdisciplinary research (physiology, space medicine, engineering, computer science, mathematics) that spans two decades (1972-1992). The research was an attempt to use systems analysis, mathematical modeling, computer simulations, and database systems to integrate the biomedical spaceflight data that was being collected during this period. The goal of the effort was to achieve a better understanding of the human physiological response to short-term and long-term space travel. The activity was primarily devoted to analyzing the biomedical results of Skylab (1973-74), a series of three space missions which is still ranked as the most comprehensive of all long-term biomedical space studies to date. This work was begun as a coordinated effort between the National Aeronautics and Space Administration (Johnson Space Center) and the General Electric Company’s Space Division (Houston, TX). It was the intent that this multidisciplined, integrative approach could reveal aspects of the then-new science of microgravity adaptation that were not obvious by adhering to the traditional methodology of examining each organ system in isolation. Some joint work with the Russians, including the Apollo-Soyez test project and a joint bedrest study was also supported during this period. In the 1980’s the systems analysis group’s effort was redirected to support the science management of human and animal experiments on the Space Shuttle. A few examples from this era are also included in the book. Parts of this work have been published elsewhere, presented at technical meetings, and documented in reports with limited distribution. These publications will be referenced throughout the text and the interested reader is advised to use these as resource material where additional details are desired. The intent of this book is not to reproduce these documents but rather to present a coherent view of the integrative analysis under one cover. This volume contains the first detailed publication (other than in internal reports) of an extensive metabolic balance analysis of Skylab data, the development and validation of the “Whole-Body Algorithm,” and simulation studies of diverse hypogravic environments. An analysis of cardiovascular deconditioning and a description of the calcium regulatory model are also new. A long period has passed between the completion of the main body of work represented in this book and its publication in this form. It was inevitable that new research efforts would lead to developments related to the spaceflight problems addressed and thereby make some of our biomedical conclusions obsolete. Although in some cases reference to more recent work have been included, for the most part this book should be considered an historical summary demonstrating the approach and utility of systems analysis and computer modeling in the NASA Life Sciences program at the time the studies were conducted.

Leonard, Joel I.↗

Local Hyperdynamics

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Computer Science↗