Molecular dynamics simulation for shape change of water-in-oil droplets

Naohito Urakami, Akio Takaki, Masayuki Imai, Takashi Yamamoto

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


We performed molecular dynamics (MD) simulations of water-in-oil droplet shape transformations induced by the addition of polymer chains. In a prior experiment, transformations of spherical droplets to rod-like, worm-like and network-like droplets were observed. In our previous study, we reproduced rod-like droplets via coarse-grained MD simulations, and the mechanism for the droplet shape change was elucidated by considering the contact area between the chains and the surfactant head groups. However, in that simulation model, we could not reproduce the worm-like and network-like droplets. In this study, we improved the simulation model. For a small number of chains, several spherical droplets were obtained. As the number of chains increased, the spherical droplets were transformed to rod-like, worm-like and network-like shapes by coalescence of the droplets. The calculated and experimental results agreed well, and we verified that the mechanism for the droplet shape transformations observed in the present simulations could be explained by the mechanism suggested in the previous study.

Original languageEnglish
Pages (from-to)986-992
Number of pages7
JournalMolecular Simulation
Issue number10-12
Publication statusPublished - 2015 Aug 13


  • microemulsion
  • molecular dynamics simulation
  • shape change
  • water-in-oil droplet

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Chemical Engineering(all)
  • Modelling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics


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