Flow through Deformed Carbon Nanotubes Predicted by Rigid and Flexible Water Models

BHS Mendonça and EE de Moraes and A Kirch and RJC Batista and AB de Oliveira and MC Barbosa and H Chacham, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8634-8643 (2023).

DOI: 10.1021/acs.jpcb.3c02889

In this study, using nonequilibrium molecular dynamics simulation, the flow of water in deformed carbon nanotubes is studied for two water models TIP4P/2005 and simple point charge/FH (SPC/FH). The results demonstrated a nonuniform dependence of the flow on the tube deformation and the flexibility imposed on the water molecules, leading to an unexpected increase in the flow in some cases. The effects of the tube diameter and pressure gradient are investigated to explain the abnormal flow behavior with different degrees of structural deformation.

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