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Slow dynamics of water under pressure

Francis W. Starr·Stephen Harrington·Francesco Sciortino·H. Eugene Stanley
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Abstract

We perform lengthy molecular dynamics simulations of the SPC/E model of water to investigate the dynamics under pressure at many temperatures and compare with experimental measurements. We calculate the isochrones of the diffusion constant $D$ and observe power-law behavior of $D$ on lowering temperature with an apparent singularity at a temperature $T_c(P)$, as observed for water. Additional calculations show that the dynamics of the SPC/E model are consistent with slowing down due to the transient caging of molecules, as described by the mode-coupling theory (MCT). This supports the hypothesis that the apparent divergences of dynamic quantities along $T_c(P)$ in water may be associated with ``slowing down'' as described by MCT.

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Francis W. Starr, Stephen Harrington, Francesco Sciortino, H. Eugene Stanley. 1999-01-07. Slow dynamics of water under pressure. https://doi.org/10.1103/physrevlett.82.3629

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