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

doi:10.1016/j.cjche.2015.05.015

›› 2015, Vol. 23 ›› Issue (10): 1587-1592.DOI: 10.1016/j.cjche.2015.05.015

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

Xueping Yang¹, Xiaoning Yang¹, Shuyan Liu²

1 State Key Laboratory of Material-Orientated Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, Nanjing 210009, China;
2 College of Mechanics and Power Engineering, Nanjing Tech University, Nanjing 210009, China

收稿日期:2014-08-05 修回日期:2015-05-12 出版日期:2015-10-28 发布日期:2015-11-27
通讯作者: Xiaoning Yang
基金资助:
Supported by the National Natural Science Foundation of China (21376116) and A PAPD Project of Jiangsu Higher Education Institution.

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

Xueping Yang¹, Xiaoning Yang¹, Shuyan Liu²

1 State Key Laboratory of Material-Orientated Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, Nanjing 210009, China;
2 College of Mechanics and Power Engineering, Nanjing Tech University, Nanjing 210009, China

Received:2014-08-05 Revised:2015-05-12 Online:2015-10-28 Published:2015-11-27
Supported by:
Supported by the National Natural Science Foundation of China (21376116) and A PAPD Project of Jiangsu Higher Education Institution.

摘要/Abstract

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

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

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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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

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