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Contact angle hysteresis at the nanoscale: a molecular dynamics simulation study

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Abstract

In this paper, the contact angle hysteresis (CAH) of nanodroplets on both rigid and flexible substrates with different wettabilities was studied using molecular dynamics (MD) simulations. The critical shear stress (CSS) that determines the motion of the contact line (CL) was investigated. A theoretical correlation between CAH and CSS was proposed. Both CAH and CSS reflect the energy dissipation at the CL of the droplet in response to the exerted force. MD results of CAH are qualitatively consistent with the theoretical model. Simulation results also show that, for the same liquid–solid interactions, CAH on the flexible substrate is larger than that on the rigid substrate. These findings aim to enhance our understanding of the mechanism of the CAH at the nanoscale.

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Abbreviations

θ :

Contact angle

γ :

Surface tension

ε :

Depth of the potential well

σ :

Effective molecular diameter

τ c :

Critical shear stress

h * :

Height of the ridge

G :

Shear modulus of the substrate

E 0 :

Height of the energy barrier

k B :

The Boltzmann constant

T :

The absolute temperature

R :

Droplet base radius

l:

Liquid

s:

Solid

v:

Vapor

r:

Receding angle

a:

Advancing angle

CA:

Contact angle

CAH:

Contact angle hysteresis

CSS:

Critical shear stress

CL:

Contact line

MD:

Molecular dynamics

LJ:

Lennard–Jones

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Acknowledgments

This work was jointly supported by the National Natural Science Foundation of China (NSFC, Grant Nos. 11072244, 60936001, and 11021262), the Key Research Program of the Chinese Academy of Sciences (grant no. KJZD-EW-M01) and the Instrument Developing Project of the Chinese Academy of Sciences (grant no. Y2010031), and the Shanghai Supercomputer Center.

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Authors and Affiliations

  1. State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing, 100190, China

    Feng-Chao Wang & Ya-Pu Zhao

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  1. Feng-Chao Wang
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  2. Ya-Pu Zhao
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Correspondence to Ya-Pu Zhao.

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This article is part of the Topical Collection on Contact Angle Hysteresis

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Wang, FC., Zhao, YP. Contact angle hysteresis at the nanoscale: a molecular dynamics simulation study. Colloid Polym Sci 291, 307–315 (2013). https://doi.org/10.1007/s00396-012-2747-2

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  • DOI: https://doi.org/10.1007/s00396-012-2747-2

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