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DECOVALEX 2023 Task D -- Interim Report from SNL

Jove-Colon, Carlos F.; Lopez, Carlos M.; Kuhlman, Kristopher L.

The capability of a 1-D PFLOTRAN model to simulate the S1-3 bentonite saturation experiment has been demonstrated and validated against experimental data. Work remains to be done to refine 1-D PFLOTRAN simulations of the experiment S1-4 which include evaluation of parameter sensitivities on the prediction of material saturation and relative permeabilities. This and further testing of PFLOTRAN capabilities will be done as part of DECOVALEX 2023 Task D contributions by the SNL team in the coming months.

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TYPE Other Report YEAR 2022
DOIOSTI

Molecular Inclusion of Small Aging Products into the Hexanitrohexaazaisowurtzitane (CL-20) Lattice: Part I, Infrared Spectra

Propellants, Explosives, Pyrotechnics

Beste, Ariana; Alam, Mary K.

Accelerated aging studies of β CL-20 thin films deposited on glass surfaces in different environments (N2, air, air/water) were conducted. Samples were analyzed with attenuated total reflectance infrared (ATR-IR) spectroscopy. Spectral features of molecular lattice inclusions in CL-20 films aged in an air/water environment were observed. The features occurred after β CL-20 polymorph transformation to α CL-20 and were accompanied by the appearance of lattice water peaks. To assist ATR-IR peak assignment, density functional theory studies were performed, and IR spectra of α CL-20 lattice inclusions of small molecules that were identified as degradation products of CL-20 were computed. Simulated spectra of NO2, HNCO, N2O, and CO2 incorporated into partially hydrated α CL-20 matched the experimental spectrum of β CL-20 thin films aged in air/water.

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TYPE Journal Article YEAR 2022
DOIOSTIScopus
Results 7301–7325 of 99,299
Results 7301–7325 of 99,299