Molecular dynamics analysis on wetting and interfacial properties of water-alcohol mixture droplets on a solid surface

D. Surblys, Y. Yamaguchi, K. Kuroda, M. Kagawa, T. Nakajima, H. Fujimura

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

Molecular dynamics simulations of single water, water-methanol, or water-IPA (isopropyl-alcohol) mixture droplets on a solid surface were performed with various mixture ratios. An increase in alcohol fraction generally gave an increase in droplet wettability. Both methanol and IPA molecules showed a strong preference to gather at various interfaces, with methanol molecules also showing a tendency to diffuse into the droplet bulk. Specific interfacial tensions were investigated using quasi-one-dimensional simulation systems, and liquid-vapor and solid-liquid interfacial tensions were found to decrease greatly due to the presence of interfacial alcohol, while solid-vapor interfacial tensions were proved to have little influence on wettability. Young's relation was found to hold quantitatively well for both water-methanol and water-IPA droplets. The validity of using Bakker's equation on solid-liquid interfaces was also investigated, and it was shown that for tightly spaced crystal surfaces, the introduced uncertainly is small.

Original languageEnglish
Article number034505
JournalJournal of Chemical Physics
Volume140
Issue number3
DOIs
Publication statusPublished - 2014
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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