A statistical study of heterogeneous nucleation of ice by molecular dynamics

Aleida J. Bermúdez Di Lorenzo, Marcelo Carignano, Rodolfo G. Pereyra

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Abstract We studied the stochastic nature of heterogeneous nucleation of supercooled liquid water by molecular dynamics simulations. The systems were composed of 768 molecules; M of them had their positions restricted forming a solid nucleus (IN<inf>M</inf>) for M = 48, 56, 64, 72, 80 and 90 molecules, and the rest were arranged in liquid state. By using a statistical analysis, we determined the nucleation rate (j<inf>M</inf>) for systems formed with IN<inf>64</inf>, IN<inf>72</inf>, IN<inf>80</inf> and IN<inf>90</inf>. These results are coherent with the stochastic hypothesis for heterogeneous nucleation and show a direct relationship between M and j<inf>M</inf>.

Original languageEnglish
Article number33078
Pages (from-to)45-49
Number of pages5
JournalChemical Physics Letters
Volume635
DOIs
Publication statusPublished - 2 Jul 2015

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Ice
Molecular dynamics
ice
Nucleation
nucleation
molecular dynamics
Molecules
Liquids
liquids
statistical analysis
molecules
Statistical methods
nuclei
Water
Computer simulation
water
simulation

ASJC Scopus subject areas

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

Cite this

A statistical study of heterogeneous nucleation of ice by molecular dynamics. / Bermúdez Di Lorenzo, Aleida J.; Carignano, Marcelo; Pereyra, Rodolfo G.

In: Chemical Physics Letters, Vol. 635, 33078, 02.07.2015, p. 45-49.

Research output: Contribution to journalArticle

Bermúdez Di Lorenzo, Aleida J. ; Carignano, Marcelo ; Pereyra, Rodolfo G. / A statistical study of heterogeneous nucleation of ice by molecular dynamics. In: Chemical Physics Letters. 2015 ; Vol. 635. pp. 45-49.
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