Estimation of nucleation barriers from simulations of crystal nuclei surrounded by fluid in equilibrium

Antonia Statt, Peter Koß, Peter Virnau, Kurt Binder

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

Nucleation rates for homogeneous nucleation are commonly estimated in terms of an Arrhenius law involving the nucleation barrier written in terms of a competition of the contribution in surface free energy of the nucleus and the free energy gain proportional to the nucleus volume. For crystal nuclei this “classical nucleation theory�? is hampered by the problem that the nucleus in general is non spherical since the interfacial excess free energy depends on the orientation of the interface relative to the crystal axes. This problem can be avoided by analyzing the equilibrium of a crystal nucleus surrounded by fluid in a small simulation box in thermal equilibrium. Estimating the fluid pressure and the chemical potential as well as the volume of the nucleus suffices to obtain the nucleation barrier if the equation of state of the pure phases as well as the coexistence pressure are known. This method is demonstrated to work using a coarse-grained model for colloids with an effective attraction due to small polymers comparing two choices of the attraction strength.

Original languageEnglish (US)
Title of host publicationHigh Performance Computing in Science and Engineering '16
Subtitle of host publicationTransactions of the High Performance Computing Center Stuttgart (HLRS) 2016
PublisherSpringer
Pages49-59
Number of pages11
ISBN (Electronic)9783319470665
ISBN (Print)9783319470658
DOIs
StatePublished - Jan 1 2017
Externally publishedYes

Keywords

  • Asakura-Oosawa model
  • Colloids
  • Crystallization
  • Nucleation

ASJC Scopus subject areas

  • General Computer Science
  • General Physics and Astronomy
  • General Mathematics
  • General Veterinary

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