Static and dynamic properties of stretched water

By P. Netz, F. Starr, H. Eugene Stanley, M. Barbosa. 2001

136 citations recorded by the source corpus.

We present the results of molecular dynamics simulations of the extended simple point charge model of water to investigate the thermodynamic and dynamic properties of stretched and supercooled water. We locate the liquid–gas spinodal, and confirm that the spinodal pressure increases monotonically with T, supporting thermodynamic scenarios for the phase behavior of supercooled water involving a “non-reentrant” spinodal. The dynamics at negative pressure show 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. We locate the loci of minima of D relative to the spinodal, showing that the locus is 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.

Subfields: Fluid Flow and Transfer Processes, Materials Chemistry, Statistical and Nonlinear Physics

View Paper: https://www.semanticscholar.org/paper/c4defd14043f61a9493a2cd7b4317aea74c29eaf

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Citations in the corpus

• Spall fracture: methodological aspects, mechanisms and governing factors (2010, unknown): “Water 0.28 0.21 – EOS (Speedy 1982) 0.22 – MD ( Netz et al. 2001 )”
• Cavitation in water: a review (2006, background): “Later on, competing EOSs have been proposed based on molecular dynamics simulations (MDS) with several intermolecular potentials [18–20].”