Flow through deformed carbon nanotubes predicted by rigid and flexible water models

• Published in: arXiv.org
• Main Authors: Mendonça, Bruno H S, de Moraes, Elizane E, Kirch, Alexsandro, Batista, Ronaldo J C, de Oliveira, Alan B, Barbosa, Marcia C, Chacham, Hélio
• Format: Paper
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 02.05.2023
• Subjects: Carbon nanotubes; Fluid dynamics; Molecular dynamics; Physical simulation; Water chemistry

In this study, using non-equilibrium molecular dynamics simulation, the flow of water in deformed carbon nanotubes is studied for two water models TIP4P/2005 and SPC/FH. The results demonstrated a non-uniform dependence of the flow on the tube deformation and the flexibility imposed on the water mol...