Simulation Study on the Structure and Dynamics of Water in Sodium Tetrafluoroborate/Water

The microstructure, IR spectrum, as well as rotation dynamics of water molecule in sodium tetrafluoroborate (NaBF₄)/water mixture at room temperatures were studied with molec-ular dynamics simulation. Different concentrations of water (6.25%, 25.0%, 50.0%, 75.0%,90.0%, and 99.6%) in NaBF₄/water mixture were simulated to understand the structureand dynamics. It was shown that water molecules tend to be isolated from each other inmixtures with more ions than water molecules in both liquids. With increase of the molarfraction of water in the mixture, the rotation bands and the bending bands of water displayred shift whereas the O-H stretch bands show blue shift, and the decay of the reorientationcorrelation function becomes slower. This suggests that the molecules are hindered and theirmotions are difficult and slow, due to the hydrogen-bond interactions and the inharmonicinteractions between the inter- or intra-molecular modes.