Heterogeneous cavitation and crystallisation with an impurity by molecular dynamics

Donguk Suh, Kenji Yasuoka

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


A homogeneous metastable liquid system and a heterogeneous system with an immersed impurity were used to investigate the cavitation and crystallisation characteristics by molecular dynamics. An isochoric quench was conducted to the systems, which initially produced a cavity, where the entire system subsequently crystallised. The systems with the impurities showed an overall increase in the crystal nucleation rate and a modest but clear shape effect was observed. Similar to previous droplet condensation studies, a clear curvature effect was observed to influence the rate of the phenomenon. At the onset of quenching, crystallisation occurred on the faces of the seed, so a flat surface promoted local crystallisation, which propagated the formation of the cavity, and thereafter increased the density of the metastable liquid, so to advance overall crystallisation within the system.

Original languageEnglish
Pages (from-to)530-533
Number of pages4
JournalMolecular Simulation
Issue number7
Publication statusPublished - 2018 May 3


  • Heterogeneous nucleation
  • cavitation
  • crystallisation
  • molecular dynamics

ASJC Scopus subject areas

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


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