Theoretical Investigations on Graphite Oxide Immersed in Water or Methanol (cited: 3)

Different structures of graphite oxide (GO) with and without water are optimized by density functional theory. Without H₂O in interlayer space, the optimized interlayer distances are about 6 ?, smaller than the experimental values of 6.5-7 ?. On the other hand, the interlayer distances of hydrated graphite oxide structures are in good agreement with experimental observations. Based on the optimized GO structures, we then simulate the immersion of GO in water or methanol by molecular dynamics. For the dry GO, water and methanol molecules do not enter the nanopore. While for the hydrated GO, the liquid molecules enter the interlayer space and enlarge the interlayer distance, semi-quantitatively reproducing theexperimental phenomena.