ATOMIC Simulations and Experimental Data for CaCO3 Mixtures

Colgan, James; Judge, Elizabeth; Bhat, K. Sham; Myers, Kary; Lawrence, Earl

doi:10.25583/1736244

Title: ATOMIC Simulations and Experimental Data for CaCO3 Mixtures

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Abstract

This data consists of simulations and experimental measurements of laser-induced breakdown spectroscopy (LIBS). The simulations are produced by ATOMIC, a general purpose plasma modeling and kinetics code that has been designed to compute emission (or absorption) spectra from plasmas [1] and are used to develop a statistical characterization of matrix effects. Our overall suite of simulations includes contains several sets of simulations: training and validation sets of simulations for three and four element mixtures of calcium, carbon, oxygen, and nitrogen (included to account for atmosphere) along with simulations of the individual elements. The 4-element simulations include the mixture of all four elements mentioned and for each of the four individual elements. The 3-element simulations include output for the mixture of calcium, carbon, oxygen and for these three individual elements. The training data were produced using a 600-run design, shown in Figure 1, that varies input parameters temperature (T), electron density (Ne), and proportion of the elements calcium, carbon, oxygen, and nitrogen (Ca; C; O; N) for the 4 element output. The 3-element output includes all parameters except for the proportion of nitrogen. The element proportions (all the variables but T and Ne) sum to one and are unused in themore »« less

Authors:

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Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Publication Date:: Thu Mar 11 00:00:00 EST 2021

Other Number(s):: LA-UR-20-30305

DOE Contract Number:: 89233218CNA000001

Research Org.:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE Laboratory Directed Research and Development (LDRD) Program

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

OSTI Identifier:: 1736244

DOI:: https://doi.org/10.25583/1736244

Citation Formats


                    Colgan, James, Judge, Elizabeth, Bhat, K. Sham, Myers, Kary, and Lawrence, Earl. ATOMIC Simulations and Experimental Data for CaCO3 Mixtures.  United States: N. p., 2021. 
        Web.  doi:10.25583/1736244.

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                    Colgan, James, Judge, Elizabeth, Bhat, K. Sham, Myers, Kary, & Lawrence, Earl. ATOMIC Simulations and Experimental Data for CaCO3 Mixtures.  United States.  doi:https://doi.org/10.25583/1736244

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                    Colgan, James, Judge, Elizabeth, Bhat, K. Sham, Myers, Kary, and Lawrence, Earl. 2021.  
"ATOMIC Simulations and Experimental Data for CaCO3 Mixtures".  United States.  doi:https://doi.org/10.25583/1736244.  https://www.osti.gov/servlets/purl/1736244. Pub date:Thu Mar 11 00:00:00 EST 2021

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@article{osti_1736244,

  title        = {ATOMIC Simulations and Experimental Data for CaCO3 Mixtures},

  author       = {Colgan, James and Judge, Elizabeth and Bhat, K. Sham and Myers, Kary and Lawrence, Earl},

  abstractNote = {This data consists of simulations and experimental measurements of laser-induced breakdown spectroscopy (LIBS). The simulations are produced by ATOMIC, a general purpose plasma modeling and kinetics code that has been designed to compute emission (or absorption) spectra from plasmas [1] and are used to develop a statistical characterization of matrix effects. Our overall suite of simulations includes contains several sets of simulations: training and validation sets of simulations for three and four element mixtures of calcium, carbon, oxygen, and nitrogen (included to account for atmosphere) along with simulations of the individual elements. The 4-element simulations include the mixture of all four elements mentioned and for each of the four individual elements. The 3-element simulations include output for the mixture of calcium, carbon, oxygen and for these three individual elements. The training data were produced using a 600-run design, shown in Figure 1, that varies input parameters temperature (T), electron density (Ne), and proportion of the elements calcium, carbon, oxygen, and nitrogen (Ca; C; O; N) for the 4 element output. The 3-element output includes all parameters except for the proportion of nitrogen. The element proportions (all the variables but T and Ne) sum to one and are unused in the single-element simulations. The validation data was produced with a 80-run design shown in Figure 2. The training and validation simulation outputs for the 4-element simulations for the mixture and for the single element calcium are shown as sample simulations in Figures 3 and 4 respectively. The simulations produce spectra over a range of 190nm - 950nm that roughly mimics the range collected by the SciAps Z-300 LIBS instrument that was used for the experimental data. The measured spectra for a CaCO3 (which may include contribution from Earth's atmosphere) in the experiment is shown in in Figure 5. All files are kept in directories whose names indicate the elemental composition (CaCO3, Ca, C, O, or N), number of elements (3 or 4), and purpose (training, which is not labeled in the file name, or validation) with file names numbered to indicate the line in the design files used to produce the simulation. The designs are provided as text files with names indicating their purpose. The experimental data is provided as a CSV file. [1] J Colgan, EJ Judge, DP Kilcrease, and JE Barefield II. Ab-initio modeling of an iron laser-induced plasma: Comparison between theoretical and experimental atomic emission spectra. Spectrochimica Acta Part B: Atomic Spectroscopy, 97:65{73}, 2014.},

  doi          = {10.25583/1736244},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Mar 11 00:00:00 EST 2021},

  month        = {Thu Mar 11 00:00:00 EST 2021}

}

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DOI: https://doi.org/10.25583/1736244

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