FIGURE 10.
(A, B) Plots of the evolution of two fully elongated structures showing the (raw data, black line; smoothed, yellow line) CCS of SP3+ ions and (blue points) numbers of water molecules vs time extracted from selected simulations. The experimentally determined CCS of SP3+ (316 Å2 orange dash and 368 Å2, green dash) is also shown for reference. Structures labeled as (i−iii) depict representative snapshots of the simulations (A, B): (i) the post-fission compact structures observed at 2000 ps, (ii) the elongated structures observed later in the simulation, and (iii) the final frame of the desolvation simulation. Blue dots represent water molecules, purple spheres represent Cl−, and H3O+ are shown in green. Figure is from Kim et al. (2017). CCS, collision cross section.