A Reactive Molecular Dynamics Study of Phenol and Phenolic Polymers in Extreme Environments

K Jones and JMD Lane and NW Moore, SHOCK COMPRESSION OF CONDENSED MATTER - 2019, 2272, 070018 (2020).

DOI: 10.1063/12.0001031

Phenolic polymers are key components in carbon composites used in heat shielding due to their ablative properties, and are oftentimes exposed to extreme conditions such as heating and shock. Our ability to model these systems requires an understanding of shock induced chemical pathways. In this work, three parametrizations of the ReaxFF classical MD potential are compared in their ability to model phenolic polymers under shock induced chemistry. We calculate the activation energies associated with both the formation of water, and the liberation of volatile compounds via an Arrhenius analysis of several constant temperature pyrolysis simulations. The activation energies for all three parametrizations are in agreement with the experimental thermogravimetric analysis (TGA) results. We also study phenol, a relevant model system with a well-defined structure. We compare the density of phenol, for temperatures ranging from 123 K to 423 K. The accuracy of the density of phenol at various temperatures serves as an indicator for the ability of a given parametrization to predict density of a phenolic polymer under shock.

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