Figure 1

Schematic phase diagram for a mixture of 2MP and heavy water. Data for $\approx 1\mathrm{bar}$ taken from Garland et al. [8] are shown by open lozenges. The solid dot depicts the estimated location of the double critical point that is $\approx 200\mathrm{bar}$, $101°\mathrm{C}$.Reuse & Permissions

Figure 2

Selected set of experimental (symbols) and fitted (solid lines) spectra for the momentum transfers and pressures given in the inset.Reuse & Permissions

Figure 3

Pressure dependence of the translational (open circles with a dot) and rotational (solid circles) coefficients as derived from analysis of experimental spectra.Reuse & Permissions

Figure 4

Calculated radial distribution functions for the eight different densities. The values expressed in $\mathrm{g}{\mathrm{cm}}^{-3}$ are given within the inset. The latter shows a blowup of the region comprising the two points at $\approx 5\mathrm{\AA }$ and $7.35\mathrm{\AA }$ where all curves intersect (isosbestic points) and are signaled by vertical arrows.Reuse & Permissions

Figure 5

Calculated radial distribution fuctions corresponding to the molecular centers of mass for the eight different densities. Symbols are the same as those used in Fig. 4.Reuse & Permissions

Figure 6

Calculated first-rank orientational correlation functions corresponding to vectors taken along the molecular dipole moments for the lowest (solid line) and highest (vertical bars) densities.Reuse & Permissions

Figure 7

Density dependence of the translational self-diffusion coefficients as estimated from Eq. (2). The error bars represent systematic errors calculated from averages taken over the whole set of simulations.Reuse & Permissions

Figure 8

The upper frame displays the density dependence of the $D_{\mathrm{S},\text{plate}}$ reorientational diffusion coefficients corresponding to the isotropic average of the three diffusion constants $D_i$ (circles with a dot) and the $D_{\text{plate}}$ average value as calculated for a circular plate (solid lozenges). Error bars shown for $D_{\mathrm{S}}$ correspond to systematic errors calculated over the whole set of simulations. Error bars for $D_{\text{plate}}$ are omitted for the sake of clarity. The lower frame displays the $C_1^{1,2,3}\left(t\right)$ orientational relaxation functions corresponding to two in-plane (1,2) and out-of-plane axes (3) for the lowest $\rho =0.924\mathrm{g}{\mathrm{cm}}^{-3}$ and highest $\rho =0.994\mathrm{g}{\mathrm{cm}}^{-3}$ densities. Lines depict reorientation about axis 1 (solid), 2 (long dashes), and 3 (dots) for the lowest density. Lines with symbols show relaxations for the higher density. Lines with horizontal bars depict relaxation for axis 1, crosses show axis 2, and circles correspond to axis 3.Reuse & Permissions

Figure 9

Second-order orientational correlation functions for the axis normal to the molecular plane at the two extreme densities. The inset depicts the long-time contribution estimated by subtraction from the calculated $C_2\left(t\right)$ of a model function consisting on an initial Gaussian plus an exponential relaxation (see text).Reuse & Permissions

Figure 10

A projection onto (100) showing the molecular packing in 2MP as described in [19].Reuse & Permissions

Figure 11

The upper frame shows a comparison between the calculated $g_{\mathit{c.m.}}\left(r\right)$ for the liquid at a density of $0.990\mathrm{g}{\mathrm{cm}}^{-3}$ (symbols) with that resulting from the crystal. Notice the scale factor that applies to the crystal data. The lower frame shows a comparison between the distributions $g_{\mathit{at}}\left(r\right)$ for the molecular centers of mass of crystal (line) and liquid (symbols). In order to enable a direct comparison, the calculation has been made on the same grounds as the simulation—that is, including all the hydrogens within the closest carbon as pseudoatoms.Reuse & Permissions