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WATER AT POSITIVE AND NEGATIVE PRESSURES (2002)
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BibTeX
@MISC{Stanley02waterat,
author = {H. E. Stanley and M. C. Barbosa and S. Mossa and P. A. Netz and F. Sciortino and F. W. Starr and M. Yamada},
title = {WATER AT POSITIVE AND NEGATIVE PRESSURES},
year = {2002}
}
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Abstract
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 nonreentrant 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 ≈ 4 C, and density ≈ 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. 1 2 1.
Keyphrases
water positive negative pressure negative pressure diffusion constant subsequent breakdown mahoney-jorgensen transferable intermolecular potential initial enhancement wide range constant temperature non-monotonic nose-shaped temperature tip5p model extended simple point charge nonreentrant spinodal spc model reveal metastable region liquid water recent result previously-proposed classical pairwise additive potential hydrogen bond network low temperature phase transition maximum density molecular dynamic simulation real water tetrahedral structure dynamical result ambient pressure
