Mechanisms of pressure-induced water infiltration process through graphene nanopores

作者：Si, Wei^*; Zhang, Yin; Sha, Jingjie; Chen, Yunfei

来源：Molecular Simulation, 2019, 45(6): 518-524.

DOI：10.1080/08927022.2018.1559310

• Graphene
• nanopore
• hydrophobicity
• surface tension

Understanding the mechanism of water infiltration through nanopores is essential for wide applications ranging from membrane separation to gene therapy. In this paper, the molecular dynamics simulation method is used to investigate the pressure-assisted water transport process through graphene nanopores. Various factors including the hydrophobicity of nanopore surface, nanopore dimension, temperature as well as external electric field that affect water in permeation into graphene nanopores are discussed. It is found that classic Laplace-Young equation fails and the relationship between pressure and diameter (D) does not follow the 1/D dependence as the characteristic dimension of a nanopore is sufficiently small (smaller than 1 nm). The critical pressure significantly depends on both the pore length and electric field as D is smaller than 5 nm. Besides, enhancing temperature and electric field intensity are obviously beneficial for water infiltration through those nanopores with a diameter smaller than 5 nm.

• 出版日期2019-4-13
• 单位东南大学