| Abstract Scope |
Polymer derived ceramics are a promising class of materials. To establish relationships between the initial polymer composition and the end composition and structures of the ceramic, this work used LAMMPS in conjunction with the REAXFF module to simulate the polymer to ceramic conversion. Three different base polymer structures were selected based on the initial carbon compositions, consisting of polydimethylsiloxane (PDMS), polydiethylsiloxane (PDES), and commercially available SPR 684 polysiloxane (PSO). From these simulations, bonding information, final compositions, and microstructures were extracted. The final compositions correlate well with the initial compositions, but the relative carbon loss is higher for the higher carbon starting polymers especially that of PDES. The end structures for each have vastly different carbon domain sizes and carbon fractions. This work hopes to shed light on the effect that the starting polymer has on the final product and gain insight into what is happening on the atomic level. |