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cond-mat.mtrl-sci2023
Flow through deformed carbon nanotubes predicted by rigid and flexible water models
Bruno H. S. Mendonça, Elizane E. de Moraes, Alexsandro Kirch +4
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 result…
cond-mat.soft2023
Water diffusion in carbon nanotubes for rigid and flexible models
Bruno H. S. Mendonça, Elizane E. de Moraes, Ronaldo J. C. Batista +3
We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models,…