Cooperative dynamic and diffusion behavior above and below the dynamical crossover of supercooled water

Germán C. Picasso, David C. Malaspina, Marcelo Carignano, Igal Szleifer

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Using extensive molecular dynamics simulations combined with a novel approach to analyze the molecular displacements we analyzed the change in the dynamics above and below the crossover temperature Tx for supercooled water. Our findings suggest that the crossover from fragile to strong glass former occurring at Tx is related with a change in the diffusion mechanism evidencing the presence of jump-like diffusion at lower temperatures. Also we observe that fluctuations of the local environments are intimately connected with fluctuations in the size and the amount of cooperative cluster of mobile molecules, and in particular we find a highly cooperative nature of the motion at low temperatures.

Original languageEnglish
Article number044509
JournalJournal of Chemical Physics
Volume139
Issue number4
DOIs
Publication statusPublished - 28 Jul 2013

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crossovers
Temperature
Water
water
Molecular Dynamics Simulation
molecular dynamics
Glass
Molecular dynamics
glass
molecules
Molecules
simulation
Computer simulation
temperature

ASJC Scopus subject areas

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

Cite this

Cooperative dynamic and diffusion behavior above and below the dynamical crossover of supercooled water. / Picasso, Germán C.; Malaspina, David C.; Carignano, Marcelo; Szleifer, Igal.

In: Journal of Chemical Physics, Vol. 139, No. 4, 044509, 28.07.2013.

Research output: Contribution to journalArticle

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