(501h) First Principles Simulations of Anhyrous and Hydrous TMAF and Solvation of TATB
AIChE Annual Meeting
2010
2010 Annual Meeting
Engineering Sciences and Fundamentals
Thermophysical Properties of Ionic Liquids
Wednesday, November 10, 2010 - 2:29pm to 2:46pm
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.