(501h) First Principles Simulations of Anhyrous and Hydrous TMAF and Solvation of TATB

Mallik, B. S., University of Minnesota
Siepmann, J. I., University of Minnesota
Kuo, I. W., CMS, Lawrence Livermore National Laboratory
Fried, L. E., Lawrence Livermore National Laboratory

First principles simulations in the isobaric-isothermal ensemble were used to investigate thermodynamics, structural and transport properties of anhydrous and hydrous tetramethyl ammonium fluoride (TMAF) in the liquid state. Simulations at elevated temperature investigate the decomposition pathway for anhydrous TMAF. Additional simulations for a dilute solution of triamino trinitro benzene (TATB) indicate that the formation of a Zundel-type (proton-sharing) complex and not of a Meisenheimer complex is the likely reason for its enhanced solubility in fluoride ion containing ionic liquids.