Thermodynamic, structural and transport properties of tetramethyl ammonium fluoride: first principles molecular dynamics simulations of an unusual ionic liquid.

Abstract

First principle molecular dynamics (FPMD) simulations in the isobaric-isothermal ensemble were carried out to investigate the liquid phase of pure tetramethyl ammonium fluoride (TMAF), its equimolar mixture with water, and its dilute solution in water. These simulations were performed using Born-Oppenheimer molecular dynamics with the quantum many-body… (More)
DOI: 10.1021/jp104261h

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