Water Network in Room-Temperature Ionic Liquid: N,N-Diethyl-N-Methyl-N-2-Methoxyethyl Ammonium Tetrafluoroborate

Abstract

Crystal structures of room-temperature ionic liquid (RTIL)-H2O mixtures are determined by the X-ray diffraction method. The RTIL is N,N-diethyl-N-methyl-N-2-methoxyethyl ammonium tetrafluoroborate, [DEME][BF4]. At 0.9 mol pct H2O, two kinds of superstructures occur simultaneously without a strain. Also, the volume of the unit cell is very small only at 0.9 mol pct additives. This relates to the composite domain structure, including a twin-related one, as an elastic anomaly. At other water concentrations, such an extraordinary behavior is not observable. By assuming a sublattice having an equivalent lattice constant, a water network at 1 mol pct H2O is simulated using a Monte Carlo (MC) method. The network develops over the medium range in the simulation box.