Configurational Entropy and Diffusivity of Supercooled Water
Antonio Scala, Francis W. Starr, Emilia La Nave, Francesco Sciortino, H. Eugene Stanley
Abstract
We calculate the configurational entropy Sconf for the SPC/E model of water for state points covering a large region of the (T,rho) plane. We find that (i) the (T,rho) dependence of Sconf correlates with the diffusion constant and (ii) that the line of maxima in Sconf tracks the line of density maxima. Our simulation data indicate that the dynamics are strongly influenced by Sconf even above the mode-coupling temperature TMCT(rho).
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