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

Autor:	Pereyra, R. G., di Lorenzo, A. Bermudez, Malaspina, D. C., Carignano, M. A.
Rok vydání:	2013
Předmět:	Physics - Chemical Physics Condensed Matter - Statistical Mechanics
Zdroj:	Chemical Physics Letters, v. 538, pp. 35-38 (2012)
Druh dokumentu:	Working Paper
DOI:	10.1016/j.cplett.2012.04.022
Popis:	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. Comment: 13 pages, 5 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1307.3611 Zobrazit plný text záznamu View this record from Arxiv