Figure 7
Phase diagram of q-TIP4P/F H\(_2\)O obtained from (a) PIMD/RPMD and (b) classical MD simulations. The black solid and dashed lines are, respectively, the LLPT and Widom lines obtained from the TSEOS; the filled red star is the LLCP from the TSEOS. The red and blue solid lines are the \(C_P\)-maxima and \(\kappa _T\)-maxima line from the TSEOS. The magenta crosses represent the vaporization line where the liquid spontaneously cavitates during the computer simulations. The green up-triangles are the density maxima. Blue up and down triangles represent, respectively, the maxima and minima in the isothermal compressibilities; red triangles indicate the maxima in \(C_P\). Brown up-triangles are the maxima in the diffusion coefficient; orange circles represent the MCT temperature (see Eq. 5). Experimental data are shown by empty triangles5,19,71,78,79,80; filled symbols are results from MD/PIMD simulations. The estimated location of the LLCP based on experiments is (\(T_c = 220\) K, \(P_c =\) 50–100 MPa)12.
