Simulation of Kel F-800 polymer
G. Caldwell, S. Dasgupta, E. Pifarre-Montaner and W. A. Goddard III

Materials and Process Simulation Center (139-74), Beckman Institute

California Institute of Technology

Pasadena, CA 91125, USA


Kel F-800 is a thermoplastic fluorocarbon polymer that has proved to be an extremely versatile engineering material. Of particular importance, for this group, is the use of Kel F-800 as a binder in explosives. Atomistic modeling and simulation is being used to generate the equation of state for this material. We present the strategy for such simulations, the choice of force field and some validation studies. Due to the presence of halogen groups in the polymer, some ab initio work was done in order to determine the correct charges. The simulation samples were built using an in-house code developed for calculating the cohesive energy density of polymers. This gives a good representation of the amorphous polymer. Cold compression data of different sized systems will be shown as well as the density of States of this material. Some future work on phase transitions, and determining the wetting properties of the polymer.



Department of Energy (DOE) currently supports this work as a part of the ASCI Project. The Materials & Process Simulation Center (MSC) facilities are also supported by DOW Chemicals, Avery-Dennison, Asahi Chemical, Beckman Institute, MSI, BP Chemical, Chevron, Exxon, Hughes/Raytheon, Hughes Space Comm, Owens Corning, Schrodinger, Seiko-Epson.

Kel F-800 structural unit:

Cohesive Energy Density dependence on number of chains.

Presentation here.