Molecular dynamics simulation of water transport through graphene-based nanopores: Flow behavior and structure characteristics

doi:10.1016/j.cjche.2015.05.015

Abstract

Abstract: The flowbehavior of pressure-drivenwater infiltration through graphene-based slit nanopores has been studied by molecular simulation. The simulated flow rate is close to the experimental values, which demonstrates the reasonability of simulation results. Water molecules can spontaneously infiltrate into the nanopores, but an external driving force is generally required to pass through the whole pores. The exit of nanopore has a large obstruction on the water effusion. The flow velocity within the graphene nanochannels does not display monotonous dependence upon the porewidth, indicating that the flowis related to the microscopic structures ofwater confined in the nanopores. Extensive structures of confined water are characterized in order to understand the flow behavior. This simulation improves the understanding of graphene-based nanofluidics, which helps in developing a new type of membrane separation technique.

Key words: Graphene, Nanopores, Flow behavior, Membrane, Molecular simulation

摘要： The flowbehavior of pressure-drivenwater infiltration through graphene-based slit nanopores has been studied by molecular simulation. The simulated flow rate is close to the experimental values, which demonstrates the reasonability of simulation results. Water molecules can spontaneously infiltrate into the nanopores, but an external driving force is generally required to pass through the whole pores. The exit of nanopore has a large obstruction on the water effusion. The flow velocity within the graphene nanochannels does not display monotonous dependence upon the porewidth, indicating that the flowis related to the microscopic structures ofwater confined in the nanopores. Extensive structures of confined water are characterized in order to understand the flow behavior. This simulation improves the understanding of graphene-based nanofluidics, which helps in developing a new type of membrane separation technique.

关键词: Graphene, Nanopores, Flow behavior, Membrane, Molecular simulation

Xueping Yang, Xiaoning Yang, Shuyan Liu. Molecular dynamics simulation of water transport through graphene-based nanopores: Flow behavior and structure characteristics[J]. , 2015, 23(10): 1587-1592.

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