On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water

Rodolfo Guillermo Pereyra, Aleida J. Bermúdez Di Lorenzo, David C. Malaspina, Marcelo Carignano

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

We studied by molecular dynamics simulations the relation existing between the lifetime of hydrogen bonds, the tetrahedral order and the diffusion coefficient of model water. We tested four different models: SPC/E, TIP4P-Ew, TIP5P-Ew and Six-Site, these last two having sites explicitly resembling the water lone pairs. While all the models perform reasonably well at ambient conditions, their behavior is significantly different for temperatures below 270 K. The models with explicit lone-pairs have a longer hydrogen bond lifetime, a better tetrahedral order and a smaller diffusion coefficient than the models without them.

Original languageEnglish
Pages (from-to)35-38
Number of pages4
JournalChemical Physics Letters
Volume538
DOIs
Publication statusPublished - 11 Jun 2012
Externally publishedYes

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Hydrogen bonds
hydrogen bonds
Water
water
diffusion coefficient
life (durability)
Molecular dynamics
molecular dynamics
Computer simulation
simulation
Temperature
temperature

ASJC Scopus subject areas

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

Cite this

On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water. / Pereyra, Rodolfo Guillermo; Bermúdez Di Lorenzo, Aleida J.; Malaspina, David C.; Carignano, Marcelo.

In: Chemical Physics Letters, Vol. 538, 11.06.2012, p. 35-38.

Research output: Contribution to journalArticle

Pereyra, Rodolfo Guillermo ; Bermúdez Di Lorenzo, Aleida J. ; Malaspina, David C. ; Carignano, Marcelo. / On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water. In: Chemical Physics Letters. 2012 ; Vol. 538. pp. 35-38.
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