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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Simultaneous mitigation of density and energy errors in approximate DFT for transition metal chemistry (Final Technical Report)

There were three major goals and objectives of this project: 1) Develop tools to understand density-driven errors in transition metal complexes, 2) Evaluate and minimize energy delocalization error and static correlation error through judicious functional choice, and 3) applying this workflow to machine-learning accelerated screening of redox couples. Over the reporting period, we developed a framework for eliminating flat plane errors. We introduced fully non-empirical coefficients. We demonstrated the approach on both molecules and solids. We investigated and eliminated density driven errors and demonstrated their impact on potential energy surfaces. We trained machine learning models both in a method-dependent fashion and to predict errors in method accuracy. We built large data sets of small molecule energetics and multi-reference character.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Rapid, Approximate Multi-Axis Vibration Testing [Thesis]

The aerospace industry uses vibration shaker tables to perform component durability testing. In these tests a component, piece of equipment, or entire system is attached to a shaker table where it is subjected to dynamic excitation. The goal is to understand how the article under test will perform in its service environment without having to run it through its entire service life via field testing. In a vibration test, an aerospace system or component is qualified if it is shown to survive a test meant to replicate its lifetime service conditions. The test is designed based on recorded field data. To develop a test, a system is taken through all of its intended environments, e.g., transportation, launch, and reentry. Acceleration data measured from these environments is then brought back to the lab and imported into a shaker table controller. The controller then drives a vibration test intended to mimic the acceleration conditions experienced by the system or specific components of the system in the field. However, it is often difficult to match the measured field response in a lab test. This is largely due to the test’s boundary conditions and excitation methods. In a lab test, a shaker table is the excitation source. The two most common shaker table types, differentiated by their number of independent degrees of freedom, are single-axis and multi-axis shaker tables. Multi-axis shakers have the ability to reproduce service environments more realistically, as real accelerations inevitably produce multiple degrees of freedom of excitation simultaneously. Figure 1 depicts a generic multi-axis testing setup on a three-axis shaker table. Often multi-axis tests use six-degree-of-freedom (6DOF) shaker tables. Yet multi-axis shakers are not yet common in the aerospace industry due in part to their high cost and the difficulty for shaker controllers to handle the added complexity. Single-axis shaker tables are much more common. They are not as expensive to purchase and have a wide range of control software options.

42 ENGINEERING↗
DOE OSTI2023

Code Demonstration: Approximation of nearly-periodic symplectic maps via structure-preserving neural networks

In this notebook, we use the symplectic gyroceptron architecture from [Duruisseaux et al., 2022] to learn a surrogate map for the nearly-periodic symplectic flow map associated to a nearly-periodic Hamiltonian system composed of two nonlinearly coupled oscillators, where one of them oscillates significantly faster than the other: $\Big\lbrace$ $ {\dot{q}_1 = p_1 \hspace{5mm} \dot{p}_1 = -q_1 - \epsilon \partial_{q1}U(q_1 , q_2 )} \atop {\dot{q}_2 = \epsilon p_2 \hspace{4mm} \dot{p}_2 = -\epsilon q_2 - \epsilon \partial_{q2}U(q_1 , q_2 )}$. These equations of motion are the Hamilton's equations associated to the Hamiltonian $H_{\epsilon}(q_1,q_2,p_1,p_2)=\frac{1}{2}(q^2_1+p^2_1)+\frac{1}{2}\epsilon(q^2_2+p^2_2)+\epsilon$$U(q_1,q_2)$.

97 MATHEMATICS AND COMPUTING↗