Fig. 2.
FES of the solvated phase C8 system embedded in evec2, evec3, and evec4 with representative chain conformations. As in Figs. 3, 4, and 5A, molecules are oriented such that the head is farther from the reader, and solvent has been removed for clarity. The range of βG (where G is the Gibbs free energy, and β = 1/kBT) is 3.6–10.3, with isosurfaces plotted at βG = 5, 6, 7, and 8. The ninth low-ξ3 region midway between structures 2 and 3 has not been associated with a distinct structure, because it describes transitory conformations between 2 and 3 containing gauche defects in both the head and tail.