Our fairly prospective paper is out to review with Nano Letters at the moment, the preprint has just gone live on the arXiv. There’s a massive range of calculations presented in quite a short paper - from GSGW (MvS), periodic plane wave DFT (FB) & CCSD quantum chemical calculations (JMF) to classical electrostatic calculations (JMF). We make suggestions as the to the likely effect of these results on device operation, and route for degradation in the presence of water via the Grotthuss mechanism (CH) (and the suggestion that an aprotic cation should alleviate this).
I finally got around to (minimally) cleaning up my code from the 2006 Nanoletters paper and put it up on github (https://github.com/jarvist/Amphisbaena). This simulates coarse-grain on-lattice morphology generation of polymers via a slithering snakes / reptation model [amphisbaena], and then also enables you to carry out mobility simulations via Time of Flight (ToF), drift velocity or diffusion [gorgophone].
It’s coded in C and is rather sneaky in some ways (have a look at the oroboros data structure!