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Nanomaterial-oriented molecular simulations of ion behaviour in aqueous solution under nanoconfinement

Abstract Various nanotube- and graphene-based materials have been used in a wide range of applications associated with nanoconfined ions and these nanomaterial designers aim to learn more about the underlying mechanisms of ion behaviour at the nanoscale through molecular simulation. In the present work, we summarised recent progress of molecular simulation studies on the nanoconfined ionic transport behaviour in aqueous solutions. With regard to nanomaterial design, the significance of molecular simulation studies and the derived important design principles were selectively highlighted in three major applications, including separation based on nanoporous membranes, electrochemical-related energy storage and DNA nanopore sequencing. Molecular simulation evaluations of influencing factors were also reviewed based on ionic hydration and ion pairing under nanoconfinement, which primarily contribute to ionic transport. Moreover, we also discussed useful analysis methods based on the microscopic molecular dynamics trajectory information for improved evaluation of the microscopic properties of the nanoporous material towards different applications.