For classical MD simulations, an optimal-sampling GLE thermostat was applied. For PIMD and TRPMD simulations, the PIGLET thermostat was employed and 8 beads were used. The trajectories were propagated for 2 ns with time step of 0.5 fs in classical MD simulations. In PIMD simulations, we applied 8 beads and propagated the trajectories for 1 ns with time step of 0.5 fs. The first 200 ps of the trajectories was used for equilibrium and the reminder used for analysis. To obtain dynamical property, such as self-diffusion constants, additional NVE trajectories of 200 ps were propagated for classical MD and TRPMD using the calculated densities from NPT simulations. Finally, a radial cutoff distance of 9.0 Å was used in the q-AQUA-pol potential for the components of TTM3-F force field. The long-range electrostatic interactions were treated using an extension of Wolf's method which was shown to efficiently and accurately treat the electrostatic interactions for liquid water the aqueous solutions. Results