Figure 7.

Number of lipids in each cluster at each simulation temperature for simulations of 512 lipids (A) and the splay angle of an example lipid from each of the clusters (B) taken from the 315 K simulation. The black dashed line shows the phase-transition temperature between 317 K and 318 K. The bulk lipid in each case is the linear lipid, ordered below the transition temperature and disordered above. Below $T_{\mathrm{m}}$ there exists disordered lipids and splayed lipids. By 320 K the only lipid component is the lipid disordered. The example splay plots show one of the key emergent differences between the clusters: the $L_{\mathrm{o}}$ and $L_{\mathrm{o},\mathrm{s}}$ lipids both have a low variance whereas the $L_{\mathrm{d}}$ and $L_{\mathrm{d},\mathrm{s}}$ lipids are highly mobile and show short time fluctuations. The $L_{\mathrm{d}}$ lipid can bee seen to transition to a splayed conformation briefly at 25 ns but returns to the more linear nature within 10 ns. Since $g_3$ is a time-averaged property the clustering is assigned on the basis of majority of time rather than instantaneous value. This transition behavior of a lipid was not a common occurrence. To see this figure in color, go online.