For the water-enriched systems described in section 2.1.3, the following four-step relaxation protocol was executed: (i) a 20 ps long Brownian dynamics in the NVT ensemble at 10 K, (ii) a 20 ps long Brownian dynamics in the isothermal-isobaric (NPT) ensemble at 100 K, and, (iii) two sequential MD simulations in the NPT ensemble: the first performed for 100 ps at 100 K and (iv) 1 atm and the second for 50 ns at 300 K and 1 atm. The first equilibration step was carried out with a 1 fs time step while in subsequent stages a 2 fs time step was utilized. Thereafter, a production MD simulation in the NVT ensemble with a Nosé-Hoover thermostat for 1 μs at 300 K with a 2.0 fs time step.