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

Xueping Yang; Xiaoning Yang; Shuyan Liu

doi:10.1016/j.cjche.2015.05.015

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

流体力学与传递现象 | Updated：2026-01-06

- Molecular dynamics simulation of water transport through graphene-based nanopores: Flow behavior and structure characteristics
- Molecular dynamics simulation of water transport through graphene-based nanopores: Flow behavior and structure characteristics
- 中国化学工程学报（英文版） 2015年23卷第10期页码：1587-1592
- Affiliations：
  
  1. State Key Laboratory of Material-Orientated Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University,Nanjing,China,210009
  2. College of Mechanics and Power Engineering, Nanjing Tech University,Nanjing,China,210009
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2015.05.015
  中图分类号：
- 纸质出版：2015
- Accepted：
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Xueping Yang, Xiaoning Yang, Shuyan Liu. Molecular dynamics simulation of water transport through graphene-based nanopores: Flow behavior and structure characteristics[J]. 中国化学工程学报（英文版）, 2015,23(10):1587-1592.

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.
Xueping Yang, Xiaoning Yang, Shuyan Liu. Molecular dynamics simulation of water transport through graphene-based nanopores: Flow behavior and structure characteristics[J]. 中国化学工程学报（英文版）, 2015,23(10):1587-1592. DOI： 10.1016/j.cjche.2015.05.015.

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. DOI： 10.1016/j.cjche.2015.05.015.

摘要

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.

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