Molecular dynamics study of confined fluid in graphene nanopores

摘要

With the miniaturization of the NEMS/MEMS, the size effect becomes significant in the nanochannels/nanopores through which fluid flows as well as the interface effect. By all-atom molecular dynamics (MD) simulations, the ion transportation is investigated in nanopores as well as the physical properties at solid-liquid interface. To describe the anion and cation distributions of NaCl solution in vicinity of graphene nanopores, a new MD model was developed by considering thermal vibration of wall atoms, the structure of solvent molecules and ion sizes. The main peak locations of ion distributions remained unchanged by varying the nanopore size, the solution concentration and the electric field strength. The ionic currents increased linearly with the diameter and the electric field strength, while increased non-linearly with the solution concentration.