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SPEARS: A Database-Invariant Spectral modeling API

Journal of Quantitative Spectroscopy and Radiative Transfer

Murzyn, C.M.; Jans, E.R.; Clemenson, Michael D.

The Spectral Physics Environment for Advanced Remote Sensing (SPEARS) application programming interface (API) is a Python-based, line-by-line, local thermal equilibrium (LTE) spectral modeling code which is optimized for simultaneously synthesizing optical spectra from any combination of fundamental spectroscopic databases. In this article, we contribute two novel spectral modeling techniques to the scientific literature. First we describe how SPEARS integrates a physics-based collisional model for calculating pressure broadening in the absence of available broadening coefficients. With this collisional model implementation, a generalized approach to fundamental spectroscopic databases can be achieved across multiple databases. We also detail our adaptive grid mesh algorithm developed to make the code scalable for simulating large spectral bandwidths at high spectral fidelity using intuitive grid parameters. We present comparisons to other modeling tools, experiments, and provide a discussion on the SPEARS user interface.

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DNS/LES Study of Representative Wall-Bounded Turbulent Flows using SIERRA/Fuego

Koo, Heeseok K.; Hewson, John C.; Brown, Alexander B.; Knaus, Robert C.; Kurzawski, Andrew K.; Clemenson, Michael D.

This report summarizes a series of SIERRA/Fuego validation efforts of turbulent flow models on canonical wall-bounded configurations. In particular, direct numerical simulations (DNS) and large eddy simulations (LES) turbulence models are tested on a periodic channel, a periodic pipe, and an open jet for which results are compared to the velocity profiles obtained theoretically or experimentally. Velocity inlet conditions for channel and pipe flows are developed for application to practical simulations. To show this capability, LES is performed over complex terrain in the form of two natural hills and the results are compared with other flow solvers. The practical purpose of the report is to document the creation of inflow boundary conditions of fully developed turbulent flows for other LES calculations where the role of inflow turbulence is critical.

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An urban dispersion inspired scenario for CFD model validation

Fire Safety Journal

Brown, Alexander B.; Clemenson, Michael D.; Benson, Michael; Elkins, Christopher; Jones, Samuel T.

Momentum, advection, diffusion, and turbulence are component physics relating to fire simulation tools like computational fluid dynamics (CFD). Magnetic Resonance Velocimetry and Magnetic Resonance Concentration MRV/MRC techniques can produce heretofore unrivaled detailed measurements of three-component velocity and concentration fields in turbulent flows. This study exhibits 3D flow comparisons between velocity and concentration fields obtained using MRC/MRV and SIERRA/Fuego for an urban geometry based on a section of downtown Oklahoma City. A 1:2500 scale water flow scenario provides 0.8 mm resolution data. Various techniques are employed to quantify the accuracy of the simulation results. The techniques all generally suggest a good comparison between the model and experiments throughout the compared volume. The selected metrics provide benchmark accuracy measures that can be used to indicate quantitative accuracy of the simulations, as well as for targets for future simulation improvements.

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Machine learning predictions of transition probabilities in atomic spectra

Atoms

Michalenko, Joshua J.; Murzyn, Christopher M.; Zollweg, Joshua D.; Wermer, Lydia; Van Omen, Alan J.; Clemenson, Michael D.

Forward modeling of optical spectra with absolute radiometric intensities requires knowledge of the individual transition probabilities for every transition in the spectrum. In many cases, these transition probabilities, or Einstein A-coefficients, quickly become practically impossible to obtain through either theoretical or experimental methods. Complicated electronic orbitals with higher order effects will reduce the accuracy of theoretical models. Experimental measurements can be prohibitively expensive and are rarely comprehensive due to physical constraints and sheer volume of required measurements. Due to these limitations, spectral predictions for many element transitions are not attainable. In this work, we investigate the efficacy of using machine learning models, specifically fully connected neural networks (FCNN), to predict Einstein A-coefficients using data from the NIST Atomic Spectra Database. For simple elements where closed form quantum calculations are possible, the data-driven modeling workflow performs well but can still have lower precision than theoretical calculations. For more complicated nuclei, deep learning emerged more comparable to theoretical predictions, such as Hartree–Fock. Unlike experiment or theory, the deep learning approach scales favorably with the number of transitions in a spectrum, especially if the transition probabilities are distributed across a wide range of values. It is also capable of being trained on both theoretical and experimental values simultaneously. In addition, the model performance improves when training on multiple elements prior to testing. The scalability of the machine learning approach makes it a potentially promising technique for estimating transition probabilities in previously inaccessible regions of the spectral and thermal domains on a significantly reduced timeline.

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Large Surface Explosion Coupling Experiment - SNL Remote Optical

Wermer, Lydia; Clemenson, Michael D.; Segal, Jacob W.; Murzyn, Christopher M.

Two surface chemical explosive tests were observed for the Large Surface Explosion Coupling Experiment (LSECE) at the Nevada National Security Site in October 2020. The tests consisted of two one-ton explosions, one occurring before dawn and one occurring mid- afternoon. LSECE was performed in the same location as previous underground tests and aimed to explore the relationship between surface and underground explosions in support of global nonproliferation efforts. Several pieces of remote sensing equipment were deployed from a trailer 2.02 km from ground zero including high-speed cameras, radiometers and a spectrometer. The data collected from these tests will increase the knowledge of large surface chemical explosive signatures.

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14 Results
14 Results