Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2002-06-27
Proc NATO Advanced Research Workshop "Liquids Under Negative Pressure", February 23-25, 2002
Physics
Condensed Matter
Soft Condensed Matter
10 pages, 4 PostScript figures
Scientific paper
We review recent results of molecular dynamics simulations of two models of liquid water, the extended simple point charge (SPC/E) and the Mahoney-Jorgensen transferable intermolecular potential with five points (TIP5P), which is closer to real water than previously-proposed classical pairwise additive potentials. Simulations of the TIP5P model for a wide range of deeply supercooled states, including both positive and negative pressures, reveal (i) the existence of a non-monotonic ``nose-shaped'' temperature of maximum density (TMD) line and a non-reentrant spinodal, (ii) the presence of a low temperature phase transition. The TMD that changes slope from negative to positive as P decreases and, notably, the point of crossover between the two behaviors is located at ambient pressure (temperature approx 4 C, and density approx 1 g/cm^3). Simulations on the dynamics of the SPC/E model reveal (iii) the dynamics at negative pressure shows a minimum in the diffusion constant $D$ when the density is decreased at constant temperature, complementary to the known maximum of D at higher pressures, and (iv) the loci of minima of D relative to the spinodal shows that they are inside the thermodynamically metastable regions of the phase-diagram. These dynamical results reflect the initial enhancement and subsequent breakdown of the tetrahedral structure and of the hydrogen bond network as the density decreases.
Barbosa Marcia C.
Mossa Stefano
Netz Paulo A.
Sciortino Francesco
Stanley Eugene H.
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