On the kinetics of the capillary imbibition of a simple fluid through a designed nanochannel using the molecular dynamics simulation approach

Samad Ahadian, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)

Abstract

A molecular dynamics (MD) approach was employed to simulate the imbibition of a designed nanopore by a simple fluid (i.e., a Lennard-Jones (LJ) fluid). The length of imbibition as a function of time for various interactions between the LJ fluid and the pore wall was recorded for this system (i.e., the LJ fluid and the nanopore). By and large, the kinetics of imbibition was successfully described by the Lucas-Washburn (LW) equation, although deviation from it was observed in some cases. This lack of agreement is due to the neglect of the dynamic contact angle (DCA) in the LW equation. Two commonly used models (i.e., hydrodynamic and molecular-kinetic (MK) models) were thus employed to calculate the DCA. It is demonstrated that the MK model is able to justify the simulation results in which are not in good agreement with the simple LW equation. However, the hydrodynamic model is not capable of doing that. Further investigation of the MD simulation data revealed an interesting fact that there is a direct relationship between the wall-fluid interaction and the speed of the capillary imbibition. More evidence to support this claim is presented.

Original languageEnglish
Pages (from-to)566-572
Number of pages7
JournalJournal of Colloid And Interface Science
Volume352
Issue number2
DOIs
Publication statusPublished - 2010 Dec 15

Keywords

  • Dynamic contact angle
  • Fluid flow
  • Imbibition
  • Lucas-Washburn equation
  • Molecular dynamics simulation
  • Nanochannel

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Biomaterials
  • Surfaces, Coatings and Films
  • Colloid and Surface Chemistry

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