Melting/Freezing Behavior of Water Confined Between Two-layer Graphene Nanosheets

In this work, the melting/freezing point of confined water between two graphene nanosheets was calculatedfrom direct coexistence of the solid-liquid interface. Also, molecular dynamics simulation of confined liquid water-icebetween two graphene nanosheets was applied. Phase transition temperature of the confined ice-water mixture wascalculated as 240 K that was 29 K less than the non-confined ice-water system. The obtained simulation results showedthat water molecules located in the region near each graphene sheet with the thickness of 2 nm had a different behaviorfrom other water molecules located in other regions.Also, coordination number remarkably changed at phase transitiontemperature. Coordination numbers of water in the bulk system and confined system were 4.9 and 6.2, respectively.

Keywords:

Melting/freezing point , Confined ice-water mixture , Graphene sheets , TIP4P/Ice water Model