Systematic approach for wettability prediction using molecular dynamics simulations

Ahmed Jarray* (Corresponding Author), Herman Wijshoff, Jurriaan A. Luiken, W.K. den Otter

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

2 Citations (Scopus)
131 Downloads (Pure)

Abstract

We present a fast and efficient approach to predict the wettability and spreading of liquids on polymeric substrates. First, a molecular dynamics parameterization is proposed for the calculation of the solubility parameter for 74 compounds including surfactants typically used in inkjet printing. Then, we introduce a molecular geometrical factor to relate the solubility parameter to the surface tension, obtaining estimates in remarkable agreement with experiments. By using a modified Young–Fowkes equation, the contact angles of liquids on various polymeric substrates are determined and their dependence on the hydrogen bonding, dispersion and polar contribution of the solubility parameter are investigated. We find that wetting properties are obtained with a good accuracy when taking into account the hydrogen-bonding and polar interactions in the geometric sum of the solubility parameter. Based on these findings, a 3D wetting space is proposed to evaluate liquids wettability and judge their suitability for specific substrates. This will enable easy formulation of liquids with wettability tailored for a particular surface and application.
Original languageEnglish
Pages (from-to)4299-4310
Number of pages12
JournalSoft matter
Volume16
Issue number17
DOIs
Publication statusPublished - 13 Apr 2020

Keywords

  • UT-Hybrid-D
  • Molecular dynamics
  • Solubility parameter
  • Hansen
  • Contact angle
  • Surface tension
  • Prediction
  • Interfacial energy
  • Hydrogen bonding
  • Inkjet printing
  • Surfactants
  • Spreading
  • Intermolecular interactions
  • Wetting

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