1 Department of Physics, Chemistry and Pharmacy, Faculty of Science, SDU2 unknown3 Department of Physics, Chemistry and Pharmacy, Faculty of Science, SDU
We report unusually large changes in the boiling temperature, saturated vapor pressure, and structure of the liquid-vapor interface for a range of 1-butyl-3-methyl tetrafluoroborate, [C4C1IM][BF4]-water mixtures. Even modest molar fractions of [C4C1IM][BF4] significantly affect the phase behavior of water, as represented, for instance, by strong negative deviations from Raoult's law, extending far beyond the standard descriptions. The investigation was carried out using classical molecular dynamics employing a specifically refined force field. The changes in the liquid-vapor interface and saturated vapor pressures are discussed at the atomistic resolution. The reported results guide the search for novel scientific and technological applications of ion-molecular systems.
Journal of Physical Chemistry Letters, 2014, Vol 5, Issue 10, p. 1623-1627
AQUEOUS BIPHASIC SYSTEMS MOLECULAR SIMULATION FORCE-FIELD EQUILIBRIA MIXTURES CO2