Melting/Freezing Behavior of Water Confined Between Two-layer Graphene Nanosheets
کد مقاله : 1022-PHYSCHEM20
سید محمود فاطمی ششده *1، معصومه فروتن2
2استاد شیمی فیزیک دانشکده شیمی دانشگاه تهران
چکیده مقاله:
In this work, the melting/freezing point of confined water between two graphene nanosheets was calculated from direct coexistence of the solid-liquid interface. Also, molecular dynamics simulation of confined liquid water-ice between two graphene nanosheets was applied. Phase transition temperature of the confined ice-water mixture was calculated as 240 K that was 29 K less than the non-confined ice-water system. The obtained simulation results showed that water molecules located in the region near each graphene sheet with the thickness of 2 nm had a different behavior from other water molecules located in other regions. Also, coordination number remarkably changed at phase transition temperature. Coordination numbers of water in the bulk system and confined system were 4.9 and 6.2, respectively.
کلیدواژه ها:
Melting/freezing point; Confined ice-water mixture; Graphene sheets; TIP4P/Ice water Model.
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