Molecular Dynamics Investigation of Adhesion between TATB Surfaces and Amorphous Fluoropolymers
Atomistic simulations are used to study the adhesion properties of amorphous perfluoro- and fluoro-polymers 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{reg_sign} AF, Hyflon AD{reg_sign}, and Cytop{reg_sign}. 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.
- Research Organization:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 946948
- Report Number(s):
- UCRL-JRNL-227533
- Journal Information:
- Macromolecules, vol. 40, no. 9, May 1, 2007, pp. 3422-3428, Journal Name: Macromolecules, vol. 40, no. 9, May 1, 2007, pp. 3422-3428 Journal Issue: 9 Vol. 40
- Country of Publication:
- United States
- Language:
- English
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