Fig. 2: Ion held at fixed position.
From: Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution
Simulation protocol (II) where an ion is confined to a harmonic potential fixed at different z positions. Simulation snapshots at different times are shown for z = −2.8 nm (a–c) and z = −7.0 nm (d–f). g Number of water molecules \(N_{{{{\mathrm{H}}}}_2{{{\mathrm{O}}}}}\) in a sphere with radius 1 nm around the ion for two different positions as a function of time, initially \(N_{{{{\mathrm{H}}}}_2{{{\mathrm{O}}}}}=0\). h Distribution of \(N_{{{{\mathrm{H}}}}_2{{{\mathrm{O}}}}}\) for z = −7.0nm, where the first 50 ns of the simulation are discarded for equilibration. The black solid line is a Gaussian fit from which the free energy for \(N_{{{{\mathrm{H}}}}_2{{{\mathrm{O}}}}}=0\) is obtained by extrapolation.
