Figure 3

(a) Isothermal compressibility of q-TIP4P/F water from PIMD simulations at pressures \(P=-100,~0.1,100\) MPa (solid circles; dashed lines are guides to the eye). Experimental data for \(\kappa _T(T)\) are indicated by open symbols (red left-triangles, green left- and right-triangles are from Refs.^5,65,66, respectively). (b) Same as (a) for pressures \(P=~200,~300,~400\) MPa; experimental values of \(\kappa _T(T)\) are from Refs.^65,67. (c) Comparison between the values of \(\kappa _T(T)\) obtained from the PIMD simulations [solid circles; from (a) and (b)] and the TSEOS (solid lines). (d) Comparison between the values of \(\kappa _T(T)\) obtained from the MD simulations (empty circles) and the TSEOS (solid lines). Insets are magnifications of the main panels. The predictions of the TSEOS are in very good agreement with the MD simulation results and semiquantitative agreement in the case of PIMD simulations.