Molecular dynamics investigation of adhesion between TATB surfaces and amorphous fluoropolymers
RH Gee and A Maiti and S Bastea and LE Fried, MACROMOLECULES, 40, 3422-3428 (2007).
Atomistic simulations are used to study the adhesion properties of amorphous perfluoro- and fluoropolymers onto two different crystal surfaces of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Properties of the bulk amorphous polymer melts are also investigated. The fluoropolymers studied in this article include Kel-F 800, Teflon AF, Hyflon AD, and Cytop. Simulations of the bulk polymer melts were performed over a wide range of temperatures including the volumetric glass transition temperature, so as to validate the interaction parameters used. The computed glass transition temperatures and densities compare well with experiment. The solubility parameters for the various polymers also compare well with calculations based on group additive methods. The local molecular structure at the TATB interface as well as the degree of adhesion varies from one polymer to another. All polymers except Hyflon show a propensity to readily wet the two TATB surfaces studied.
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