Fig. 5: The inherent local structure index (LSI) of water from MD simulations of glycerol-water solution at different temperatures. | Nature Communications

Fig. 5: The inherent local structure index (LSI) of water from MD simulations of glycerol-water solution at different temperatures.

From: Supercritical density fluctuations and structural heterogeneity in supercooled water-glycerol microdroplets

Fig. 5

A Probability distributions of the inherent LSI for the water molecules shown for different temperatures. The distribution is bimodal corresponding to HDL-like water molecules at LSI < 0.114 Å2 and LDL-like water molecules for LSI > 0.114 Å2. B The temperature dependence of the LSI populations, indicating a decrease of the HDL-like population (red circles, LSI ≤ 0.114 Å2) and an increase of the LDL-like population (blue squares, LSI > 0.114 Å2) upon cooling. The population crossing occurs at approximately T = 232K. Solid lines correspond to smoothing spline fits. C Snapshots of the MD simulation box at T = 190 K (left), T = 230 K (center) and T = 270 K (right). Here, the water molecules are colored according to their inherent LSI value with HDL-like water in red (LSI≤0.114 Å2) and LDL-like in blue (LSI > 0.114 Å2), while glycerol molecules are shown in white. The simulation boxes were rendered using VMD87.

Back to article page