Cluster growth mechanisms in Lennard-Jones fluids: A comparison between molecular dynamics and Brownian dynamics simulations

Jiyun Jung, Jumin Lee, Jun Soo Kim

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

We present a simulation study on the mechanisms of a phase separation in dilute fluids of Lennard-Jones (LJ) particles as a model of self-interacting molecules. Molecular dynamics (MD) and Brownian dynamics (BD) simulations of the LJ fluids are employed to model the condensation of a liquid droplet in the vapor phase and the mesoscopic aggregation in the solution phase, respectively. With emphasis on the cluster growth at late times well beyond the nucleation stage, we find that the growth mechanisms can be qualitatively different: cluster diffusion and coalescence in the MD simulations and Ostwald ripening in the BD simulations. We also show that the rates of the cluster growth have distinct scaling behaviors during cluster growth. This work suggests that in the solution phase the random Brownian nature of the solute dynamics may lead to the Ostwald ripening that is qualitatively different from the cluster coalescence in the vapor phase.

Original languageEnglish
Pages (from-to)1-9
Number of pages9
JournalChemical Physics
Volume449
DOIs
StatePublished - 1 Mar 2015

Keywords

  • Brownian dynamics simulation
  • Cluster coalescence
  • Cluster growth
  • Lennard-Jones fluid
  • Ostwald ripening
  • Phase separation

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