The behaviour of supercooled water in an extended region of the phase diagram, from ambient conditions to negative pressure and low temperatures, is studied by computer simulation employing a polarizable water potential. The structural analysis of the system shows that the polarizable potential chosen well reproduces the water properties even in extreme conditions and allows us to perform a more detailed thermodynamical analysis. In order to infer features of the phase diagram relevant for the explanation of the anomalous behaviour of metastable water, the density dependence of pressure was analyzed to investigate the pathway of the spinodal line with the decreasing temperature. (C) 2006 Elsevier B.V. All rights reserved.
Minozzi, M., Gallo, P., Rovere, M. (2006). Supercooled water: A molecular dynamics simulation study with a polarizable potential. JOURNAL OF MOLECULAR LIQUIDS, 127(1-3), 28-32 [10.1016/j.molliq.2006.03.006].
Supercooled water: A molecular dynamics simulation study with a polarizable potential
GALLO, PAOLA;Rovere M.
2006-01-01
Abstract
The behaviour of supercooled water in an extended region of the phase diagram, from ambient conditions to negative pressure and low temperatures, is studied by computer simulation employing a polarizable water potential. The structural analysis of the system shows that the polarizable potential chosen well reproduces the water properties even in extreme conditions and allows us to perform a more detailed thermodynamical analysis. In order to infer features of the phase diagram relevant for the explanation of the anomalous behaviour of metastable water, the density dependence of pressure was analyzed to investigate the pathway of the spinodal line with the decreasing temperature. (C) 2006 Elsevier B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
