3 research outputs found
Configurational Entropy and Diffusivity of Supercooled Water
We calculate the configurational entropy S_conf 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 S_conf correlates with the diffusion constant and
(ii) that the line of maxima in S_conf tracks the line of density maxima. Our
simulation data indicate that the dynamics are strongly influenced by S_conf
even above the mode-coupling temperature T_MCT(rho).Comment: Significant update of reference
The Long Paw of the Law: The Admissibility of Tracker Dog Evidence or When is a police dog's bark worse than his bite?
We investigate the dynamics of the extended simple point charge (SPC/E) model
of water in the supercooled region. The dynamics at negative pressures show a
minimum in the diffusion constant when the density is decreased at constant
temperature, complementary to the known maximum of at higher pressures. A
similar trend in the rotational diffusion is also observed