Please use this identifier to cite or link to this item:
Title: Finite-size scaling investigation of the liquid-liquid critical point in ST2 water and its stability with respect to crystallization.
Author: Kesselring, T. A.
Lascaris, E.
Franzese, Giancarlo
Buldyrev, V. S. (Vladimir Sergeevich)
Herrmann, Hans J.
Stanley, H. Eugene (Harry Eugene), 1941-
Keywords: Aigua
Simulació per ordinador
Computer simulation
Issue Date: 26-Jun-2013
Publisher: American Institute of Physics
Abstract: The liquid-liquid critical point scenario of water hypothesizes the existence of two metastable liq- uid phases low-density liquid (LDL) and high-density liquid (HDL) deep within the supercooled region. The hypothesis originates from computer simulations of the ST2 water model, but the stabil- ity of the LDL phase with respect to the crystal is still being debated. We simulate supercooled ST2 water at constant pressure, constant temperature, and constant number of molecules N for N ≤ 729 and times up to 1 μs. We observe clear differences between the two liquids, both structural and dynamical. Using several methods, including finite-size scaling, we confirm the presence of a liquid-liquid phase transition ending in a critical point. We find that the LDL is stable with respect to the crystal in 98% of our runs (we perform 372 runs for LDL or LDL-like states), and in 100% of our runs for the two largest system sizes (N = 512 and 729, for which we perform 136 runs for LDL or LDL-like states). In all these runs, tiny crystallites grow and then melt within 1 μs. Only for N ≤ 343 we observe six events (over 236 runs for LDL or LDL-like states) of spontaneous crystal- lization after crystallites reach an estimated critical size of about 70 ± 10 molecules.
Note: Reproducció del document publicat a:
It is part of: Journal of Chemical Physics, 2013, vol. 138, num. 24, p. 244506-1-244506-13
Related resource:
ISSN: 0021-9606
Appears in Collections:Articles publicats en revistes (Física de la Matèria Condensada)

Files in This Item:
File Description SizeFormat 
627156.pdf5.08 MBAdobe PDFView/Open

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.