The potential was also reoptimized to make it capable of modeling sub and supercritical conditions in acetic acid-water mixtures [42]. The ReaxFF MD calculations were performed using the ADF software [43].A time step of 0.25 fs was used to integrate the Newtonian equations of motion by using a velocity-Verlet algorithm. A weak Berendsen thermostat [44] was used to control the simulation box temperatures at desired values. The temperature-damping constant used for the thermostat was 0.1 ps.