Effect of wall roughness on fluid transport resistance in nanopores

Baoxing XU; Yibing LI; Taehyo PARK; Xi CHEN

doi:10.1063/1.3651158

Effect of wall roughness on fluid transport resistance in nanopores

Baoxing XU, Yibing LI, Taehyo PARK, Xi CHEN^*

^*Corresponding author for this work

Research output: Journal Publications › Journal Article (refereed) › peer-review

59 Citations (Scopus)

Abstract

Using non-equilibrium molecular dynamics simulations, we investigate the effect of wall roughness on the transport resistance of water molecules inside modified carbon nanotubes. The effective shear stress, which characterizes the strong interaction between liquid molecules and solid wall, is a quantity that dominates the nanofluidic transport resistance. Both the effective shear stress and nominal viscosity arise with the increase of the amplitude or the decrease of the wavelength of roughness. The effect of roughness is also relatively more prominent in smaller nanotubes. The molecular mechanism is elucidated through the study of the radial density profile, hydrogen bonding, and velocity field of the confined water molecules.

Original language	English
Article number	144703
Number of pages	5
Journal	Journal of Chemical Physics
Volume	135
Issue number	14
DOIs	https://doi.org/10.1063/1.3651158
Publication status	Published - 14 Oct 2011
Externally published	Yes

Bibliographical note

Acknowledgments:
The work is supported by National Natural Science Foundation of China (Contract No. 50928601), World Class University program through the National Research Foundation of Korea (R32-2008-000-20042-0), Changjiang Scholar Program from Ministry of Education of China, National Science Foundation (CMMI-0643726), and DARPA (W91CRB-11-C0112).

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title = "Effect of wall roughness on fluid transport resistance in nanopores",

abstract = "Using non-equilibrium molecular dynamics simulations, we investigate the effect of wall roughness on the transport resistance of water molecules inside modified carbon nanotubes. The effective shear stress, which characterizes the strong interaction between liquid molecules and solid wall, is a quantity that dominates the nanofluidic transport resistance. Both the effective shear stress and nominal viscosity arise with the increase of the amplitude or the decrease of the wavelength of roughness. The effect of roughness is also relatively more prominent in smaller nanotubes. The molecular mechanism is elucidated through the study of the radial density profile, hydrogen bonding, and velocity field of the confined water molecules.",

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AU - LI, Yibing

AU - PARK, Taehyo

AU - CHEN, Xi

N1 - Acknowledgments: The work is supported by National Natural Science Foundation of China (Contract No. 50928601), World Class University program through the National Research Foundation of Korea (R32-2008-000-20042-0), Changjiang Scholar Program from Ministry of Education of China, National Science Foundation (CMMI-0643726), and DARPA (W91CRB-11-C0112).

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N2 - Using non-equilibrium molecular dynamics simulations, we investigate the effect of wall roughness on the transport resistance of water molecules inside modified carbon nanotubes. The effective shear stress, which characterizes the strong interaction between liquid molecules and solid wall, is a quantity that dominates the nanofluidic transport resistance. Both the effective shear stress and nominal viscosity arise with the increase of the amplitude or the decrease of the wavelength of roughness. The effect of roughness is also relatively more prominent in smaller nanotubes. The molecular mechanism is elucidated through the study of the radial density profile, hydrogen bonding, and velocity field of the confined water molecules.

AB - Using non-equilibrium molecular dynamics simulations, we investigate the effect of wall roughness on the transport resistance of water molecules inside modified carbon nanotubes. The effective shear stress, which characterizes the strong interaction between liquid molecules and solid wall, is a quantity that dominates the nanofluidic transport resistance. Both the effective shear stress and nominal viscosity arise with the increase of the amplitude or the decrease of the wavelength of roughness. The effect of roughness is also relatively more prominent in smaller nanotubes. The molecular mechanism is elucidated through the study of the radial density profile, hydrogen bonding, and velocity field of the confined water molecules.

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M3 - Journal Article (refereed)

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JO - Journal of Chemical Physics

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Effect of wall roughness on fluid transport resistance in nanopores

Abstract

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