Prediction of Pressure-induced Polymerization and Recovery of a Dense and Energetic CO-O2 Phase

ORAL

Abstract

We report results from first principles calculations on the pressure-induced polymerization of carbon monoxide-oxygen (CO + O2) mixtures at finite temperature. Our simulations predict the formation of a dense and energetic amorphous phase at pressures significantly lower than where the appearance of an amorphous CO2 solid has been previously reported. Our analysis indicates that this dense polymer can be recovered to ambient conditions. A characterization of its structural and energetic properties will be presented and compared to known CO2 solid phases.

* This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract number DEAC52-07NA27344. Authors acknowledge funding support from the Laboratory Directed Research and Development Program at LLNL under the project tracking code 23-ER-028.

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Presenters

  • Reetam Paul

    Lawrence Livermore National Laboratory

Authors

  • Reetam Paul

    Lawrence Livermore National Laboratory

  • Stanimir A Bonev

    Lawrence Livermore Natl Lab, Lawrence Livermore National Laboratory

  • Jonathan C Crowhurst

    Lawrence Livermore National Laboratory