Temperature dependence of ice critical nucleus size

Rodolfo G. Pereyra, Igal Szleifer, Marcelo Carignano

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

We present a molecular dynamics study of ice growth from supercooled water. By performing a series of simulations with different initial conditions, we have quantitative established the relationship existing between the critical nucleus size and the temperature. The results show that ice embryos containing hundreds or thousands of molecules are needed for the system to crystallize macroscopically, even at high degrees of supercooling. Our findings explain the difficulty in observing spontaneous ice nucleation in atomistic simulations and the relative ease with which water droplets can be supercooled under controlled experiments.

Original languageEnglish
Article number034508
JournalJournal of Chemical Physics
Volume135
Issue number3
DOIs
Publication statusPublished - 21 Jul 2011
Externally publishedYes

Fingerprint

Ice
ice
temperature dependence
Temperature
nuclei
Supercooling
Water
embryos
supercooling
Molecular Dynamics Simulation
water
Molecular dynamics
Nucleation
Embryonic Structures
simulation
nucleation
molecular dynamics
Molecules
Growth
molecules

ASJC Scopus subject areas

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

Cite this

Temperature dependence of ice critical nucleus size. / Pereyra, Rodolfo G.; Szleifer, Igal; Carignano, Marcelo.

In: Journal of Chemical Physics, Vol. 135, No. 3, 034508, 21.07.2011.

Research output: Contribution to journalArticle

Pereyra, Rodolfo G. ; Szleifer, Igal ; Carignano, Marcelo. / Temperature dependence of ice critical nucleus size. In: Journal of Chemical Physics. 2011 ; Vol. 135, No. 3.
@article{157960f008ca41b1a756fcc6425f5767,
title = "Temperature dependence of ice critical nucleus size",
abstract = "We present a molecular dynamics study of ice growth from supercooled water. By performing a series of simulations with different initial conditions, we have quantitative established the relationship existing between the critical nucleus size and the temperature. The results show that ice embryos containing hundreds or thousands of molecules are needed for the system to crystallize macroscopically, even at high degrees of supercooling. Our findings explain the difficulty in observing spontaneous ice nucleation in atomistic simulations and the relative ease with which water droplets can be supercooled under controlled experiments.",
author = "Pereyra, {Rodolfo G.} and Igal Szleifer and Marcelo Carignano",
year = "2011",
month = "7",
day = "21",
doi = "10.1063/1.3613672",
language = "English",
volume = "135",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "3",

}

TY - JOUR

T1 - Temperature dependence of ice critical nucleus size

AU - Pereyra, Rodolfo G.

AU - Szleifer, Igal

AU - Carignano, Marcelo

PY - 2011/7/21

Y1 - 2011/7/21

N2 - We present a molecular dynamics study of ice growth from supercooled water. By performing a series of simulations with different initial conditions, we have quantitative established the relationship existing between the critical nucleus size and the temperature. The results show that ice embryos containing hundreds or thousands of molecules are needed for the system to crystallize macroscopically, even at high degrees of supercooling. Our findings explain the difficulty in observing spontaneous ice nucleation in atomistic simulations and the relative ease with which water droplets can be supercooled under controlled experiments.

AB - We present a molecular dynamics study of ice growth from supercooled water. By performing a series of simulations with different initial conditions, we have quantitative established the relationship existing between the critical nucleus size and the temperature. The results show that ice embryos containing hundreds or thousands of molecules are needed for the system to crystallize macroscopically, even at high degrees of supercooling. Our findings explain the difficulty in observing spontaneous ice nucleation in atomistic simulations and the relative ease with which water droplets can be supercooled under controlled experiments.

UR - http://www.scopus.com/inward/record.url?scp=79960922778&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79960922778&partnerID=8YFLogxK

U2 - 10.1063/1.3613672

DO - 10.1063/1.3613672

M3 - Article

VL - 135

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 3

M1 - 034508

ER -