Displacement behavior of methane in organic nanochannels in aqueous environment

Abstract

Shale is rich in organic nanopores where shale gas mainly resides. Shale gas development is often accompanied by water, so studying interactions of gas and water in organic nanopores has become an important topic. Here, we performed molecular dynamics simulations to study the interaction of gas and water in organic nanochannels. It was found that water molecules in the nanochannel could be displaced by methane molecules. And the entered methane molecules would exhibit different layered structures. The above phenomenon is attributed to the fact that methane molecules have lower potential of mean force than water molecules in nanochannels. The revealed mechanism of displacing water molecules with methane molecules in organic nanochannels provides an insight into the interaction of water molecules and methane molecules in organic nanochannels and has tremendous potentials in the development of shale gas. Cited as : Huai, J., Xie, Z., Li, Z., Lou, G., Zhang, J., Kou, J., Zhao, H. Displacement behavior of methane in organic nanochannels in aqueous environment. Capillarity, 2020, 3(4): 56-61, doi: 10.46690/capi.2020.04.01