A reactive molecular dynamics study of the thermal decomposition of perfluorodimethyl ether.

Classical reactive molecular dynamics (RMD) simulation is used to model the thermal decomposition of perfluorodimethyl ether (CF(3)OCF(3)), which is relevant as a simple molecule containing the necessary architectural elements to study the chemical stability of perfluoropolyether lubricants. The RMD algorithm employs nonreactive interaction potentials for the reactants and products. The reactivity is implemented through a coarse-grained simulation algorithm, incorporating elements from both the quantum and macroscopic descriptions of the reaction.

A quantum mechanical study of the decomposition of CF3OCF3 and CF3CF2OCF2CF3 in the presence of AlF3.

The effect of AlF3 on the decomposition of CF3OCF3 and CF3CF2OCF2CF3 is investigated using ab initio theory. Previous work by Pancansky et al. [Pacansky, J.