On extraction of parameters for pyrolysis reaction kinetics of organic ablative materials with molecular dynamics and unsupervised machine learning approach

In the current study, we aim to demonstrate a methodology to extract parameters of reaction kinetics associated with an ablative material using molecular dynamics simulations and machine learning techniques. We perform molecular dynamics simulations on crosslinked and non-crosslinked forms of a polymer in temperature regime where they would undergo pyrolysis decomposition. We perform dimensionality reduction on the bonding parameters obtained during the pyrolysis simulations to extract concentration profiles of the reactants, which are then used to derive the reaction kinetics parameters. As an additional study, we perform a macroscale one-dimensional heat conduction analysis to study thermal response of crosslinked and non-crosslinked polymers with the kinetics parameters derived in the study.