Molecular Simulation Study of Water (H2O) Adsorption on Carbon Nanotubes

Yuru Liu

doi:10.54097/j77eyc27

Authors

Yuru Liu

DOI:

https://doi.org/10.54097/j77eyc27

Keywords:

Carbon nanotubes, Adsorption, Molecular modeling.

Abstract

In this study, the adsorption behavior of single-walled carbon nanotubes (SWCNTs) on water molecules under different pressure conditions was systematically investigated by molecular dynamics simulation, focusing on the effect of pressure change on water molecule adsorption. The simulation results show that the adsorption of water molecules on the surface of carbon nanotubes increases significantly with the increase of pressure, and the distribution and dynamic behavior of water molecules inside the tubes also change significantly. At 1 MPa, the water molecules are mainly adsorbed in a monolayer, and a multilayer adsorption structure is formed with the increase of pressure. In addition, the increase in pressure enhanced the interaction energy between water molecules and carbon nanotubes, and the adsorption stability was improved.

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