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

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 i...

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Veröffentlicht in:	The journal of physical chemistry. B 2023-10, Vol.127 (40), p.8634-8643
Hauptverfasser:	Mendonça, Bruno H. S., de Moraes, Elizane E., Kirch, Alexsandro, Batista, Ronaldo J. C., de Oliveira, Alan B., Barbosa, Marcia C., Chacham, Hélio
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Sprache:	eng
Schlagworte:	B: Liquids Chemical and Dynamical Processes in Solution
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container_title	The journal of physical chemistry. B
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creator	Mendonça, Bruno H. S. de Moraes, Elizane E. Kirch, Alexsandro Batista, Ronaldo J. C. de Oliveira, Alan B. Barbosa, Marcia C. Chacham, Hélio
description	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.
doi_str_mv	10.1021/acs.jpcb.3c02889
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title	Flow through Deformed Carbon Nanotubes Predicted by Rigid and Flexible Water Models
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