Simulation of Fluid Flow in Nonstraight Nanochannels

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Kargar, Sajad | 2015

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Type of Document: M.Sc. Thesis
Language: English
Document No: 50308 (58)
University: Sharif University of Technology, International Campus, Kish Island
Department: Science and Engineering
Advisor(s): Mousavi, Ali
Abstract:
Understanding the flow of liquids and particularly water in nanochannels is important for scientific and technological applications, such as for filtration and drug delivery. In this study, we perform molecular dynamics simulations to investigate the transfer of single-file water molecules across straight or nonstraight single-walled carbon nanotubes (SWCNTs). In contrast with the macroscopic scenario, the nonstraight nanostructure can increase the water permeation. Remarkably, compared with the straight SWCNT, the nonstraight SWCNT with the minimal bending angle of 30° in the simulations can enhance the water transport up to 3.9 times. Also increasing length and diameter of carbon nanotubes and fluid temperature can increase mass flow rate. This enhancement mainly originates from the Lennard-Jones interaction between water molecules and nonstraight nanostructures. This work offers an additional freedom to design high-flux nanochannels by choosing nonstraight nanostructures and provides an insight into water flow across biological water nanochannels, which are often nonstraight since they are composed of integral membrane proteins
Keywords:
Carbon Nanotubes ; Simulation ; Nano Channel ; Fluid Flow ; Single Walled Carbon Nanotube

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