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Molecular dynamic study on contact angle of water droplet on a single-wall carbon nanotube (SWCNT) plate

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Abstract

Molecular dynamics (MD) simulations are carried out to study the interaction between a carbon nanotube (CNT) plate and nano-sized water droplet. The cases with or without a quadrupole term acting on the charge sites of the water molecule, are directly compared. The wettability of the CNT plate with different separation distances is studied, and the contact angle on the plates with various separation distances is measured and analyzed. The simulation indicates that the contribution from quadrupole potential is negligible for wetting between twin CNTs and liquid water, while it is significant for holding a sphere-like water droplet and forming a reasonable contact angle.

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Abbreviations

d :

thickness of phase transition

k C :

electrostatic constant, Å kcal/mol

q :

electron charge, e

r ij :

distance between two atoms i and j, Å

r e :

equimolar radius, Å

K r :

elasticity constant of harmonic bond, eV/Å2

K θ :

elasticity constant of harmonic angle, eV/rad2

U ab :

potential function, J

δ :

Dirac Delta function

ε :

depth of potential well, Kcal/mol

ξ :

intermediate variable

θ :

degree of angle, ∘

ρ :

density, g/cm3

σ :

minimal distance between atoms when potential energy equal zero, Å

Θ :

quadrupole moment tensor, C m2

l :

liquid

v :

vapor

α :

x,y,z

β :

x,y,z

C:

coulomb related variable

CC:

interaction between carbon atoms

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Acknowledgements

Support for this work by the US National Science Foundation under grant number CBET- 1066917 is gratefully acknowledged.

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Authors and Affiliations

  1. Department of Mechanical and Aerospace Engineering, University of Missouri, Columbia, MO, 65211, USA

    Yijin Mao, Chung-Lung Chen & Yuwen Zhang

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  1. Yijin Mao
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  2. Chung-Lung Chen
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  3. Yuwen Zhang
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Correspondence to Yuwen Zhang.

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Mao, Y., Chen, CL. & Zhang, Y. Molecular dynamic study on contact angle of water droplet on a single-wall carbon nanotube (SWCNT) plate. Appl. Phys. A 111, 747–754 (2013). https://doi.org/10.1007/s00339-013-7699-y

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  • DOI: https://doi.org/10.1007/s00339-013-7699-y

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