Coarse-grained computer simulati on of nano confined water

Investigating the properties o f water con fined betw een closely spaced surfaces is crucial in many physical situations, ran ging from soil sciences to biolog y. In this respect, theoretical investigations have been perf ormed to pr ovide a mol ecular picture for explan ation of the wide range of physical, chemical, biological, and geological processes. Among these, mol ecular dynam ics (MD) simulations have extensi vely been used to study the properties of bulk a s well as the confined w ater.However, a sever e limitation of the atomistic simulations is the computation al cost in th e case of rel atively huge systems. A possible solution is the develop ment of coarse grained (CG) models, in which several w ater molecules form a single super-molecule (bead), and thus decrea sing the co mputational cost. In this work, we have emplo yed the CG model of Riniker and va n Gunstere n [۱], in which five wate r molecules are groupe d together to form a CG bead. The CG model of graphene surfaces is ad opted from o ur previous simulation [۲].