Figure 8.

Effect of temperature on (a) the number distributions of oxygen atoms n_oxy(r) and (b) their derivatives dn_oxy(r)/dr around K⁺. The final snapshot of the simulation of K⁺ at a temperature T = 298.15 K with four GG molecules embedded in a simulation box without any hydrogen bond donors (including inter-GG hydrogen bonds interactions) was used as the starting configuration for simulations at lower temperatures. Lowering the temperature “tightened” this coordination complex, without altering its overall topology. Note that while the volume of coordination shell contracts, none of the ligands drop out into the second shell of the ion.